Relevant bibliographies by topics / Theoretical simulations of nanoparticles

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
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Academic literature on the topic 'Theoretical simulations of nanoparticles'

Author: Grafiati
Published: 5 June 2025
Last updated: 16 July 2025

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Journal articles on the topic "Theoretical simulations of nanoparticles"

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Farkaš, Barbara, and Nora H. de Leeuw. "A Perspective on Modelling Metallic Magnetic Nanoparticles in Biomedicine: From Monometals to Nanoalloys and Ligand-Protected Particles." Materials 14, no. 13 (2021): 3611. http://dx.doi.org/10.3390/ma14133611.

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The focus of this review is on the physical and magnetic properties that are related to the efficiency of monometallic magnetic nanoparticles used in biomedical applications, such as magnetic resonance imaging (MRI) or magnetic nanoparticle hyperthermia, and how to model these by theoretical methods, where the discussion is based on the example of cobalt nanoparticles. Different simulation systems (cluster, extended slab, and nanoparticle models) are critically appraised for their efficacy in the determination of reactivity, magnetic behaviour, and ligand-induced modifications of relevant properties. Simulations of the effects of nanoscale alloying with other metallic phases are also briefly reviewed.
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Gotzias, Anastasios. "Umbrella Sampling Simulations of Carbon Nanoparticles Crossing Immiscible Solvents." Molecules 27, no. 3 (2022): 956. http://dx.doi.org/10.3390/molecules27030956.

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We use molecular dynamics to compute the free energy of carbon nanoparticles crossing a hydrophobic–hydrophilic interface. The simulations are performed on a biphasic system consisting of immiscible solvents (i.e., cyclohexane and water). We solvate a carbon nanoparticle into the cyclohexane layer and use a pull force to drive the nanoparticle into water, passing over the interface. Next, we accumulate a series of umbrella sampling simulations along the path of the nanoparticle and compute the solvation free energy with respect to the two solvents. We apply the method on three carbon nanoparticles (i.e., a carbon nanocone, a nanotube, and a graphene nanosheet). In addition, we record the water-accessible surface area of the nanoparticles during the umbrella simulations. Although we detect complete wetting of the external surface of the nanoparticles, the internal surface of the nanotube becomes partially wet, whereas that of the nanocone remains dry. This is due to the nanoconfinement of the particular nanoparticles, which shields the hydrophobic interactions encountered inside the pores. We show that cyclohexane molecules remain attached on the concave surface of the nanotube or the nanocone without being disturbed by the water molecules entering the cavity.
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Wang, Jia, Hao Jie Xiao, Hai Xia Zhang, X. H. Liang, and Hui Li. "Size Dependence of Evaporation Temperature by Bond Number Calculation." Materials Science Forum 814 (March 2015): 96–100. http://dx.doi.org/10.4028/www.scientific.net/msf.814.96.

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In this study, a model based on bond number calculation in a system was developed to predict size-dependent evaporation temperature of nanoparticles. This model, free of any adjustable parameters, can be utilized to predict the thermal stability for low dimensional materials. If the atomic structure of a nanoparticle is known, the size and shape-dependent bond number can be obtained. The cubooctahedral structure was taken as the shape of nanoparticles for simplicity. According to the established model, the evaporation temperature of nanoparticles is dependent not only on their size, but also on their atomic diameter. The results indicated that the evaporation temperature decreased with the decreasing size of free-standing nanoparticle. The theoretical predictions are consistent with the evidences of the experiments or molecular dynamic simulations for Au and Ag nanoparticles.
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Parimala, V., and D. Ganeshkumar. "Solar energy-driven water distillation with nanoparticle integration for enhanced efficiency, sustainability, and potable water production in arid regions." Scientific Temper 15, no. 01 (2024): 1644–51. http://dx.doi.org/10.58414/scientifictemper.2024.15.1.11.

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This paper investigates the efficacy of solar energy-driven water desalination with nanoparticle integration for enhancing efficiency, sustainability, and potable water production in arid regions. The study employs a multidisciplinary approach combining theoretical analysis, computational simulations, and experimental validation to assess the performance of the proposed distillation system. Theoretical analysis involves a comprehensive literature review to identify relevant parameters and frameworks, while computational simulations model the system’s dynamic behavior under different conditions. Laboratory-scale experiments validate the findings of the simulations and assess practical feasibility. Results reveal the composition of nanoparticles, demonstrating significant proportions of Copper Oxide, Aluminium Oxide, and Titanium Oxide, among others. Efficiency comparison shows a substantial increase in distillation efficiency with nanoparticle integration compared to traditional methods. Sustainability factors analysis highlights the importance of renewable energy, sustainable materials, nanoparticle integration, and waste reduction strategies. Furthermore, potable water production analysis reveals varying proportions across different regions, emphasizing the need for region-specific considerations. Overall, the study underscores the potential of solar energy-driven water desalination with nanoparticle integration as a sustainable solution for addressing water scarcity in arid regions.
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Engelmann, Ulrich M., Ahmed Shalaby, Carolyn Shasha, Kannan M. Krishnan, and Hans-Joachim Krause. "Comparative Modeling of Frequency Mixing Measurements of Magnetic Nanoparticles Using Micromagnetic Simulations and Langevin Theory." Nanomaterials 11, no. 5 (2021): 1257. http://dx.doi.org/10.3390/nano11051257.

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Dual frequency magnetic excitation of magnetic nanoparticles (MNP) enables enhanced biosensing applications. This was studied from an experimental and theoretical perspective: nonlinear sum-frequency components of MNP exposed to dual-frequency magnetic excitation were measured as a function of static magnetic offset field. The Langevin model in thermodynamic equilibrium was fitted to the experimental data to derive parameters of the lognormal core size distribution. These parameters were subsequently used as inputs for micromagnetic Monte-Carlo (MC)-simulations. From the hysteresis loops obtained from MC-simulations, sum-frequency components were numerically demodulated and compared with both experiment and Langevin model predictions. From the latter, we derived that approximately 90% of the frequency mixing magnetic response signal is generated by the largest 10% of MNP. We therefore suggest that small particles do not contribute to the frequency mixing signal, which is supported by MC-simulation results. Both theoretical approaches describe the experimental signal shapes well, but with notable differences between experiment and micromagnetic simulations. These deviations could result from Brownian relaxations which are, albeit experimentally inhibited, included in MC-simulation, or (yet unconsidered) cluster-effects of MNP, or inaccurately derived input for MC-simulations, because the largest particles dominate the experimental signal but concurrently do not fulfill the precondition of thermodynamic equilibrium required by Langevin theory.
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Alam, Khan. "Synthesis and Study of Correlated Phase Transitions of CrN Nanoparticles." Inorganics 12, no. 9 (2024): 247. http://dx.doi.org/10.3390/inorganics12090247.

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Chromium nitride is an important transition metal nitride for studying fundamental properties and for advanced technological applications. It is considered a model system for exploring structural, electronic, and magnetic transitions. These transitions occur at 275 ± 10 K and appear to be coupled; however, many discrepant studies on these transitions can be found in the published literature. The underlying reasons for these controversies are suspected to be the CrN nanoparticles preparation methods, strains, impurities, stoichiometry, nanoparticle size, characterization methods, and ambient conditions for characterizing them. This article is focused on the review of the nanoparticle synthesis methods and the use of these nanoparticles for studying structural, electronic, and magnetic transitions. The focus is mainly on the experimental methods, while theoretical simulations are briefly reviewed at the end of the article.
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Carchini, Giuliano, Neyvis Almora-Barrios, Guillem Revilla-López, et al. "How Theoretical Simulations Can Address the Structure and Activity of Nanoparticles." Topics in Catalysis 56, no. 13-14 (2013): 1262–72. http://dx.doi.org/10.1007/s11244-013-0093-3.

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KART, H. H., G. WANG, I. KARAMAN, and T. ÇAĞIN. "MOLECULAR DYNAMICS STUDY OF THE COALESCENCE OF EQUAL AND UNEQUAL SIZED Cu NANOPARTICLES." International Journal of Modern Physics C 20, no. 02 (2009): 179–96. http://dx.doi.org/10.1142/s0129183109013534.

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Molecular dynamics simulations technique is used to study the consolidation of two nanoparticles of Cu element. We have studied sintering processes of two nanoparticles at different temperatures. Two model systems with 4 and 10 nm diameter of particles are selected to study the sintering process of the two nanoparticles. Orientation effects on the physical properties of consolidation of two nanoparticles with respect to each other are investigated. Temperature effects on the consolidation of two nanoparticles are also studied. The order of the values obtained in the simulation for the constant volume heat capacity and latent heat of fusion is good agreement with the bulk results. Moreover, we have investigated the size effects on the consolidation of two different sizes of nanoparticles, that is, one particle of diameter with 10 nm is fixed while the other one is changing from 1 to 10 nm. Melting temperatures of the copper nanoparticles are found to be decreased as the size of the particle decreases. It is found that simulation results are compatible with the other theoretical calculations.
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Salado-Leza, Daniela, Ali Traore, Erika Porcel, et al. "Radio-Enhancing Properties of Bimetallic Au:Pt Nanoparticles: Experimental and Theoretical Evidence." International Journal of Molecular Sciences 20, no. 22 (2019): 5648. http://dx.doi.org/10.3390/ijms20225648.

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The use of nanoparticles, in combination with ionizing radiation, is considered a promising method to improve the performance of radiation therapies. In this work, we engineered mono- and bimetallic core-shell gold–platinum nanoparticles (NPs) grafted with poly (ethylene glycol) (PEG). Their radio-enhancing properties were investigated using plasmids as bio-nanomolecular probes and gamma radiation. We found that the presence of bimetallic Au:Pt-PEG NPs increased by 90% the induction of double-strand breaks, the signature of nanosize biodamage, and the most difficult cell lesion to repair. The radio-enhancement of Au:Pt-PEG NPs were found three times higher than that of Au-PEG NPs. This effect was scavenged by 80% in the presence of dimethyl sulfoxide, demonstrating the major role of hydroxyl radicals in the damage induction. Geant4-DNA Monte Carlo simulations were used to elucidate the physical processes involved in the radio-enhancement. We predicted enhancement factors of 40% and 45% for the induction of nanosize damage, respectively, for mono- and bimetallic nanoparticles, which is attributed to secondary electron impact processes. This work contributed to a better understanding of the interplay between energy deposition and the induction of nanosize biomolecular damage, being Monte Carlo simulations a simple method to guide the synthesis of new radio-enhancing agents.
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Sikdar, Debabrata, Alwin Bucher, Cristian Zagar, and Alexei A. Kornyshev. "Electrochemical plasmonic metamaterials: towards fast electro-tuneable reflecting nanoshutters." Faraday Discussions 199 (2017): 585–602. http://dx.doi.org/10.1039/c6fd00249h.

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Self-assembling arrays of metallic nanoparticles at liquid|liquid or liquid|solid interfaces could deliver new platforms for tuneable optical systems. Such systems can switch between very-high and very-low reflectance states upon assembly and disassembly of nanoparticles at the interface, respectively. This encourages creation of electro-variably reversible mirror/window nanoplasmonic devices. However, the response time of these systems is usually limited by the rate-of-diffusion of the nanoparticles in the liquid, towards the interface and back. A large time-constant implies slow switching of the system, challenging the practical viability of such a system. Here we introduce a smart alternative to overcome this issue. We propose obtaining fast switching via electrically-induced rotation of a two-dimensional array of metal nanocuboids tethered to an ITO substrate. By applying potential to the ITO electrode the orientation of nanocuboids can be altered, which results in conversion of a highly-reflective nanoparticle layer into a transparent layer (or vice versa) within sub-second timescales. A theoretical method is developed based on the quasi-static effective-medium approach to analyse the optical response of such arrays, which is verified against full-wave simulations. Further theoretical analysis and estimates based on the potential energy of the nanoparticles in the two orientations corroborate the idea that voltage-controlled switching between the two states of a nanoparticle assembly is a viable option.
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Dissertations / Theses on the topic "Theoretical simulations of nanoparticles"

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Cao, Xue-Zheng, Holger Merlitz, Chen-Xu Wu, Goran Ungar, and Jens-Uwe Sommer. "A theoretical study of dispersion-to-aggregation of nanoparticles in adsorbing polymers using molecular dynamics simulations." Royal Society of Chemistry, 2016. https://tud.qucosa.de/id/qucosa%3A36333.

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The properties of polymer–nanoparticle (NP) mixtures significantly depend on the dispersion of the NPs. Using molecular dynamics simulations, we demonstrate that, in the presence of polymer–NP attraction, the dispersion of NPs in semidilute and concentrated polymers can be stabilized by increasing the polymer concentration. A lower polymer concentration facilitates the aggregation of NPs bridged by polymer chains, as well as a further increase of the polymer–NP attraction. Evaluating the binding of NPs through shared polymer segments in an adsorption blob, we derive a linear relationship between the polymer concentration and the polymer–NP attraction at the phase boundary between dispersed and aggregated NPs. Our theoretical findings are directly relevant for understanding and controlling many self-assembly processes that use either dispersion or aggregation of NPs to yield the desired materials.
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Gongora, Renan. "Theoretical Tailoring of Perforated Thin Silver Films for Surface Plasmon Resonance Affinity." Honors in the Major Thesis, University of Central Florida, 2013. http://digital.library.ucf.edu/cdm/ref/collection/ETH/id/1543.

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Metallic films, in conjunction with biochemical-targeted probes, are expected to provide early diagnosis, targeted therapy and non-invasive monitoring for epidemiology applications [1-4]. The resonance wavelength peaks, both plasmonic and Wood-Rayleigh Anomalies (WRAs), in the scattering spectra are affected by the metallic architecture. As of today, much research has been devoted to extinction efficiency in the plasmonic region. However, Wood Rayleigh Anomalies (WRAs) typically occur at wavelengths associated with the periodic distance of the structures. A significant number of papers have already focused on the plasmonic region of the visible spectrum, but a less explored area of research was presented here; the desired resonance wavelength region was 400-500nm, corresponding to the WRA for the silver film with perforated hole with a periodic distance of 400nm. Simulations obtained from the discrete dipole approximation (DDA) method, show sharp spectral bands (either high or low scattering efficiencies) in both wavelength regions of the visible spectrum simulated from Ag film with cylindrical hole arrays. In addition, surprising results were obtained in the parallel scattering spectra, where the electric field is contained in the XY plane, when the angle between the metallic surface and the incident light was adjusted to 14 degrees; a bathochromic shift was observed for the WRA peak suggesting a hybrid resonance mode. Metallic films have the potential to be used in instrumental techniques for use as sensors, i.e. surface plasmon resonance affinity biosensors, but are not limited to such instrumental techniques. Although the research here was aimed towards affinity biosensors, other sensory designs can benefit from the optimized Ag film motifs. The intent of the study was to elucidate metal film motifs, when incorporated into instrumental analysis, allowing the quantification of genetic material in the visible region. Any research group that routinely benefits from quantification of various analytes in solution matrices will also benefit from this study, as there are a bewildering number of instrumental sensory methods and setups available.<br>B.S.<br>Bachelors<br>Sciences<br>Chemistry
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Chui, Yu-hang, and 崔宇恒. "Molecular simulations of metal nanoparticles." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2003. http://hub.hku.hk/bib/B29288733.

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Alic, Daniela Delia. "Theoretical issues in Numerical Relativity simulations." Doctoral thesis, Universitat de les Illes Balears, 2009. http://hdl.handle.net/10803/9438.

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In this thesis we address several analytical and numerical problems related with the general relativistic study of black hole space-times and boson stars. <br/>We have developed a new centered finite volume method based on the flux splitting approach. The techniques for dealing with the singularity, steep gradients and apparent horizon location, are studied in the context of a single Schwarzschild black hole, in both spherically symmetric and full 3D simulations. We present an extended study of gauge instabilities related with a class of singularity avoiding slicing conditions and show that, contrary to previous claims, these instabilities are not generic for evolved gauge conditions. We developed an alternative to the current space coordinate conditions, based on a generalized Almost Killing Equation. We performed a general relativistic study regarding the long term stability of Mixed-State Boson Stars configurations and showed that they are suitable candidates for dark matter models.<br>En esta tesis abordamos varios problemas analíticos y numéricos relacionados con el estudio de agujeros negros relativistas y modelos de materia oscura. <br/>Hemos desarrollado un nuevo método de volúmenes finitos centrados basado en el enfoque de la división de flujo. Discutimos las técnicas para tratar con la singularidad, los gradientes abruptos y la localización del horizonte aparente en el contexto de un solo agujero negro de Schwarzschild, en simulaciones tanto con simetría esférica como completamente tridimensionales. Hemos extendido el estudio de una familia de condiciones de foliaciones evitadoras de singularidad y mostrado que ciertas inestabilidades no son genéricas para condiciones de gauge dinámicas. Desarrollamos una alternativa a las prescripciones actuales basada en una Almost Killing Equation generalizada. Hemos realizado también un estudio con respecto a la estabilidad a largo plazo de configuraciones de Mixed-State Boson Stars, el cual sugiere que estas podrían ser candidatas apropiadas para modelos de materia oscura.
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Zonias, Nicholas. "Atomistic simulations of semiconductor and metallic nanoparticles." Thesis, University of Southampton, 2011. https://eprints.soton.ac.uk/202861/.

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Semiconductor and metallic nanoparticles have recently become an attractive area of intensive research due to their unique and diverse properties, that differ significantly from bulk materials. With a wide range of applications and potential uses in nanoelectronics, catalysis, medicine, chemistry or physics an important amount of experimental and theoretical investigations aim to facilitate deeper understating in their physical and chemical behaviour. Within this context, this thesis is focused on the theoretical investigation of silicon, gold and platinum nanoclusters and nanoalloys, in order to provide support for experimental data obtained from collaborating researchers and scientists. Modelled structures of the above nanoparticles were constructed and studied by using a variety of computational tools such as, classical force field MD (DL POLY [1]), tightbinding DFT (DFTB+ [2]), conventional DFT (CASTEP [3]) and linear-scaling DFT (ONETEP [4]). A brief introduction regarding some basic principles of quantum mechanics (QM) and of solid state physics is presented in the first chapter; followed by a general chapter about the classical molecular dynamics (MD) method and its utilisation within the DL POLY code [1]. The last part of the second chapter is devoted to the introduction, validation and implementation of a non-default force field in the source code of DL POLY. The third chapter contains a brief description of some important theorems and terms used in density functional theory (DFT), with some basic information about linear-scaling DFT, as developed in the ONETEP code [4], and tight-binding DFT, reported in the last sections. Chapter 4, includes the results of a series of DFT calculations performed on silicon nanorods, with diameters varying from 0.8 nm to 1.3 nm and about 5.0 nm long. While up to now, similar computational works were conducted on periodic nanowires, in our case, the calculations were performed on the entire nanorods without imposing any symmetry. The fifth chapter proposes a new methodology for calculating extended x-ray absorption fine structure (EXAFS) spectra from modelled geometries of gold nanoparticles by exploiting some of the capabilities of the FEFF code [5]. From several snap-shots of a classical MD simulation, a probability distribution function is calculated for sampling the photoabsorbing and the scattering atoms of the simulated system. The results are then compared with experimental EXAFS data showing a good agreement between the predicted and the measured structures. Finally, in the last two chapters, classical MD simulations on gold and platinum nanoparticles and nanoalloys are reported, which have been performed to support the structural characterisation and analysis of synthesised gold and platinum nanoparticles. Within this framework, DFT calculations have also been attempted on ultrasmall gold nanoparticles and on gold nanosurfaces with one or two thiols attached to them, as a preliminary stage towards the application of linear-scaling DFT in simulating the properties of large metallic systems, currently being studied with semi-empirical quantum approaches or empirical force fields
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McHugh, James. "Coloured noise in Langevin simulations of superparamagnetic nanoparticles." Thesis, University of York, 2016. http://etheses.whiterose.ac.uk/17189/.

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The coloured noise formalism has long formed an important generalisation of the white noise limit assumed in many Langevin equations. The Langevin equation most typically applied to magnetic systems, namely the Landau-Lifshitz-Gilbert (LLG) equation makes use of the white noise approximation. The correct extension of the LLG model to the coloured noise is the Landau-Lifshitz-Miyazaki-Seki pair of Langevin equations. This pair of Langevin equations correctly incorporates a correlated damping term into the equa- tion of motion, constituting a realisation of the Fluctuation-Dissipation theorem for the coloured noise in the magnetic system. We undertake numerical investigation of the properties of systems of noninteracting magnetic moments evolving under the LLMS model. In particular, we apply the model to superparamagnetic spins. We investigate the escape rate for such spins and find that departure from uncorrelated behaviour occurs as the system time approaches the bath correlation time, and we see that the relevant system time for the superparamagnetic par- ticles is the Larmor precession time at the bottom of the well, leading us to conclude that materials with higher magnetic anisotropy constitute better candidates for the exhibition of non-Markovian properties. We also model non-Markovian spin dynamics by modifying the commonly used dis- crete orientation approximation from a Markovian rate equation to a Generalised Master Equation (GME), where the interwell transition rates are promoted to memory kernels. This model makes the qualitative prediction of a frequency-dependent diamagnetic sus- ceptibility, as well as a biexponential decay profile of the magnetisation. The predictions of the GME are compared to the results of LLMS simulations, where we find a similar diamagnetic phase transition and biexponential behaviour.
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Ethier, Jeffrey. "Molecular Dynamics Simulations of Adsorbed Polymer-Grafted Nanoparticles." The Ohio State University, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu1555426585455568.

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Peng, Zhe. "Experimental and theoretical simulations of Titan's VUV photochemistry." Phd thesis, Université Paris Sud - Paris XI, 2013. http://tel.archives-ouvertes.fr/tel-00913442.

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Titan's VUV photochemistry is studied by laboratory simulation and numerical modeling.In the laboratory simulations, a gas flow of N2/CH4 (90/10) was irradiated by a continuousVUV (60-350 nm) synchrotron beam in a new reactor, named APSIS (Atmospheric Photochemistry SImulated by Synchrotron). The production of C2-C4 hydrocarbons as well as several nitriles is detected by in situ mass spectrometry and ex situ GC-MS of a cryogenic experiment.Our modeling strategy includes the treatment of uncertain parameters. We propose separaterepresentations of the uncertain photolysis cross-sections and branching ratios. This enables to develop a wavelength-dependent model for the branching ratios.Owing to this separation, in the modeling of Titan's atmosphere, we observe specific altitudes where the uncertainty on the photolysis rate constants vanishes. We show that the Ly-α methane photolysis branching ratios of Wang et al. (2000) and the commonly used 100% CH3 hypothesis for out-of-Ly-α ones should be avoided in Titan's photochemical models. A new ion-neutral coupled model was developed for the APSIS experiments. By this model, ion chemistry and in particular dissociative recombination are found to be very important. We identifed three growth families, of which the most unsaturated one, promoted by C2H2, is dominant. This agrees well with the unsaturated production in Titan's upper atmosphere observed by the Cassini INMS, but not with the in situ MS in the APSIS and Imanaka and Smith (2010)'s experiments, whose saturated productions are substantially higher and likely to originate from the catalysis by metallic walls of the reactors.
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Gray, M. D. "Theoretical models of galactic starbursts." Thesis, University of Sussex, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.377053.

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Evensen, Tom Richard, Stine Nalum Naess, and Arnljot Elgsaeter. "Transport properties of nanoparticles studied by Brownian dynamics simulations." Universitätsbibliothek Leipzig, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:15-qucosa-192972.

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Books on the topic "Theoretical simulations of nanoparticles"

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Abdul Karim, Samsul Ariffin, ed. Theoretical, Modelling and Numerical Simulations Toward Industry 4.0. Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-15-8987-4.

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Bordbar, Mohammad Hadi. Theoretical analysis and simulations of vertically vibrated granular materials. Lappeenranta University of Technology, 2005.

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1945-, Anderson Shauna Christine, ed. Clinical simulations in laboratory medicine. Lippincott, 1987.

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1959-, Nielaba P., Mareschal Michel, and Ciccotti Giovanni, eds. Bridging time scales: Molecular simulations for the next decade. Springer, 2002.

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O'Neil, Harold F., Eva L. Baker, Ray S. Perez, and Stephen E. Watson. Theoretical Issues of Using Simulations and Games in Educational Assessment. Routledge, 2021. http://dx.doi.org/10.4324/9780429282119.

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Emmanuelle, Vivier, ed. Radio resources management in WiMAX: From theoretical capacity to system simulations. Wiley, 2009.

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Michaela, Kendall, Rehfeldt Florian, and SpringerLink (Online service), eds. Adhesion of Cells, Viruses and Nanoparticles. Springer Science+Business Media B.V., 2011.

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Diaz de la Rubia, Tomas and SpringerLink (Online service), eds. Scientific Modeling and Simulations. Springer Science+Business Media B.V., 2009.

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Sugano, Kiyohiko. Biopharmaceutics modeling and simulations: Theory, practice, methods, and applications. John Wiley & Sons, 2013.

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United States. National Bureau of Standards, ed. Interelement interactions in phased arrays: Theory, methods of data analysis, and theoretical simulations. U.S. Dept. of Commerce, National Bureau of Standards, 1985.

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Book chapters on the topic "Theoretical simulations of nanoparticles"

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Kempa, Krzysztof. "Theoretical Approaches to Nanoparticles." In Nanomaterials for Application in Medicine and Biology. Springer Netherlands, 2008. http://dx.doi.org/10.1007/978-1-4020-6829-4_15.

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Iten, Glena. "Theoretical Background." In Impact of Visual Simulations in Statistics. Springer Fachmedien Wiesbaden, 2014. http://dx.doi.org/10.1007/978-3-658-08335-9_2.

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Nicklas, Jan, Lisa Ditscherlein, Shyamal Roy, Stefan Sandfeld, and Urs A. Peuker. "Microprocesses of Agglomeration, Hetero-coagulation and Particle Deposition of Poorly Wetted Surfaces in the Context of Metal Melt Filtration and Their Scale Up." In Multifunctional Ceramic Filter Systems for Metal Melt Filtration. Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-031-40930-1_15.

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AbstractIn this chapter the fundamental principles of the interaction of poorly wetted particles with interfaces of particles and bubbles are investigated in a water-based model system in which the similarity of poor wettability of non-metallic inclusions by molten metal and the poor wettability of silanized metal-oxide-particles by water is utilized. Capillary forces, the presence of nanobubbles and absorption of gas layers accompany the decreased wettability and lead to strong attractive forces. The combined effect of wettability and surface roughness is analyzed in detail, employing a variety of Atomic Force Microscopy techniques, as well as theoretical modeling of capillary forces and retarded van der Waals Forces for layered substrates. These concepts are extended to investigate particle-bubble interactions at different approach velocities by Colloidal Probe Atomic Force Microscopy and analysis by the Stokes-Reynolds-Young–Laplace model. The influence of temperature effects on the particle–particle interaction is investigated by High Temperature Atomic Force Microscopy. Additionally, the suitability of different interaction potentials for the Molecular Dynamics simulation of sintering alumina nanoparticles is accessed. Macroscopic agglomeration and hetero-coagulation experiments in a baffled stirred tank provide an insight into the dynamics of agglomeration and hetero-coagulation at for the metal melt filtration typical inclusion concentrations and wettability states.
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Moreno, Angel J., and Federica Lo Verso. "Computer Simulations of Single-Chain Nanoparticles." In Single-Chain Polymer Nanoparticles. Wiley-VCH Verlag GmbH & Co. KGaA, 2017. http://dx.doi.org/10.1002/9783527806386.ch2.

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Evarestov, R. A. "Simulations of Nanotube Properties." In Theoretical Modeling of Inorganic Nanostructures. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-42994-2_4.

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Thornton, Colin. "Theoretical Background." In Granular Dynamics, Contact Mechanics and Particle System Simulations. Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-18711-2_2.

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Reeves, Daniel B. "Nonlinear Nonequilibrium Simulations of Magnetic Nanoparticles." In Magnetic Characterization Techniques for Nanomaterials. Springer Berlin Heidelberg, 2016. http://dx.doi.org/10.1007/978-3-662-52780-1_4.

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Watson, Thomas. "Quadratic Simulations of Merlin–Arthur Games." In LATIN 2018: Theoretical Informatics. Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-77404-6_62.

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Klinger, Daniel. "Theoretical Part." In Light-Sensitive Polymeric Nanoparticles Based on Photo-Cleavable Chromophores. Springer International Publishing, 2013. http://dx.doi.org/10.1007/978-3-319-00446-4_3.

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Ghiorso, Mark S., and Frank J. Spera. "20. Large Scale Simulations." In Theoretical and Computational Methods in Mineral Physics, edited by Renata M. Wentzcovitch and Lars Stixrude. De Gruyter, 2010. http://dx.doi.org/10.1515/9781501508448-022.

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Conference papers on the topic "Theoretical simulations of nanoparticles"

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Colorado, D., S. Serna-Barquera, J. A. Hernández, Y. Barrera-Rojas, M. Lucio-García, and B. Campillo. "Neural Network for Dispersion Strengthened Microalloyed Steel Sour Corrosion from Electrochemical Impedance Spectroscopy Laboratory Measurements." In CORROSION 2010. NACE International, 2010. https://doi.org/10.5006/c2010-10279.

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Abstract Microalloyed pipeline steels mechanical resistance can be improved by dispersion strengthening. The enhancement of steel dispersion strengthening by tempering at a suitable temperature has been studied at various holding times at 3, 6, 8 and 10 hours. Depending on the elapsed time, microalloying elements that were still located within steel iron lattice can be re-diffused, thus developing different nanoparticle sizes, densities and distribution. The steel yield strength and sulphide stress cracking resistance were significantly improved under sour environment. A systematic electrochemical impedance spectroscopy (EIS) corrosion study was carried out. The objective of the present work was to predict corrosion results from EIS collected data from the different steel tempering times and exposure temperatures to sour environment (room temperature and 50 °C) by means of an artificial neural network (ANN). For the ANN, an approach based on Levenberg–Marquardt learning algorithm, hyperbolic tangent sigmoid transfer function, and a linear transfer function was used. The model takes into account of the variations of the real impedance, time and steel exposure temperature. The developed model can be used for prediction at short simulation times illustrating the utility of the ANN. On the validation data set, the simulations and the theoretical data tests were in good agreement with R2 &amp;gt; 0.98 for all experimental databases. These results suggest that ANN may play a key role in making lifetime predictions for components based on laboratory measurements.
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Roy, Subhamoy Singha, Spandan Karfa, Subham Sharma, and Subha Ghosh. "Theoretical Study of Optoelectronic Nanoparticles Optical Absorption Enhancement." In 2024 IEEE International Conference of Electron Devices Society Kolkata Chapter (EDKCON). IEEE, 2024. https://doi.org/10.1109/edkcon62339.2024.10870752.

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Kumar, Deepak, Krishna Kant Singh, Ajitesh Singh, and Debabrata Goswami. "Theoretical Investigation on Differential Trapping by Femtosecond Optical Tweezers." In Frontiers in Optics. Optica Publishing Group, 2024. https://doi.org/10.1364/fio.2024.jtu5a.66.

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Femtosecond laser pulses with Gaussian intensity profile can differentiate nanoparticles by creating three distinct trapping sites based on their non-linear optical properties. This "differential trapping" method enables non-contact and non-invasive micro- or nanomanipulation of nanoparticles.
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Cadilhe, Antonio, and Viviane Pilla. "Preliminary Theoretical and Experimental Results of Nanostructures Embedded in Polymeric Films for Bioapplications." In Latin America Optics and Photonics Conference. Optica Publishing Group, 2022. http://dx.doi.org/10.1364/laop.2022.m2b.2.

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We introduce a novel model to describe deposition and restructuring of polymeric films containing nanoparticles for bioapplications. We present preliminary results obtained through simulations to be compared to experimental results.
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Singh, Manpreet, Qimei Gu, Ronghui Ma, and Liang Zhu. "Temperature Distribution and Thermal Dosage Affected by Nanoparticle Distribution in Tumours During Magnetic Nanoparticle Hyperthermia." In ASME 2019 6th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/mnhmt2019-4233.

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Abstract Recent microCT imaging study has demonstrated that local heating caused a much larger nanoparticle distribution volume in tumors than that in tumors without localized heating, suggesting possible nanoparticle redistribution/migration during heating. In this study, a theoretical simulation is performed to evaluate to what extent the nanoparticle redistribution affects the temperature elevations and thermal dosage required to cause permanent thermal damage to PC3 tumors. Two tumor groups with similar sizes are selected. The control group consists of five PC3 tumors with nanoparticles distribution without heating, while the experimental group consists of another five resected PC3 tumors with nanoparticles distribution obtained after 25 minutes of local heating. Each generated tumor model is attached to a mouse body model by microCT scans. A previously determined relationship between the nanoparticle concentration distribution and the volumetric heat generation rate is implemented in the theoretical simulation of temperature elevations during magnetic nanoparticle hyperthermia. Our simulation results show that the average steady state temperature elevation in the tumors of the control group is higher than that in the experimental group when the nanoparticles are more spreading from the tumor center to tumor periphery (control group: 64.03±3.2°C vs. experimental group: 62.04±3.07°C). Further we assess the thermal dosage needed to cause 100% permanent thermal damage (Arrhenius integral Ω = 4) to the entire tumor, based on the assumption of unchanged nanoparticle distribution during heating. The average heating time based on the experimental setting from our previous studies demonstrates significantly different designs. Specifically, the average heating time for the control group is 24.3 minutes. However, the more spreading of nanoparticles to tumor periphery in the experimental group results in a much longer heating time of 38.1 minutes, 57° longer than that in the control group, to induce permanent thermal damage to the entire tumor. The results from this study suggest that the heating time needed when considering dynamic nanoparticle migration during heating is probably between 24 to 38 minutes. In conclusion, the study demonstrates the importance of including dynamic nanoparticle spreading during heating into theoretical simulation of temperature elevations in tumors to determine accurate thermal dosage needed in magnetic nanoparticle hyperthermia design.
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Sobhan, C. B., Nithin Mathew, Rahul Ratnapal, and N. Sankar. "Molecular Dynamics Modeling of Thermal Conductivity of Engineering Fluids and Its Enhancement Due to Nanoparticle Inclusion." In CANEUS 2006: MNT for Aerospace Applications. ASMEDC, 2006. http://dx.doi.org/10.1115/caneus2006-11019.

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A theoretical methodology based on molecular dynamics modeling, for the estimation of the enhancement of the thermal conductivity of fluids by the introduction of suspended metallic nanoparticles is proposed here. This involves the process of generating the atomic trajectories of a system of a finite number of particles by direct integration of the classical Newton’s equations of motion, with appropriate interatomic potentials and application of suitable initial and boundary conditions. Algorithms are made for simulating the nanofluid abiding the procedural steps of the Molecular Dynamics method. The method is presented as a means to solve the generic problem of thermal conductivity enhancement of liquids in the presence of nanoparticles, and illustrated using a specific simulation procedure with properties representing water and platinum nanoparticles. The thermal conductivity enhancement in the base fluid due to suspension of nanoparticles, estimated using Molecular dynamics simulations are compared with existing experimental results and those predicted by conventional effective medium theories. Parametric studies are conducted to obtain the variation of thermal conductivity enhancement with the temperature, and the volume fraction of the nanoparticles in the suspension.
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Paul, Jithu, A. K. Madhu, U. B. Jayadeep, and C. B. Sobhan. "Liquid Layering and the Enhanced Thermal Conductivity of Ar-Cu Nanofluids: A Molecular Dynamics Study." In ASME 2016 Heat Transfer Summer Conference collocated with the ASME 2016 Fluids Engineering Division Summer Meeting and the ASME 2016 14th International Conference on Nanochannels, Microchannels, and Minichannels. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/ht2016-7385.

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Nanofluids — colloidal suspensions of nanoparticles in base fluids — are known to possess superior thermal properties compared to the base fluids. Various theoretical models have been suggested to explain the often anomalous enhancement of these properties. Liquid layering around the nanoparticle is one of such reasons. The effect of the particle size on the extent of liquid layering around the nanoparticle has been investigated in the present study. Classical molecular dynamics simulations have been performed in the investigation, considering the case of a copper nanoparticle suspended in liquid argon. The results show a strong dependence of thickness of the liquid layer on the particle size, below a particle diameter of 4nm. To establish the role of liquid layering in the enhancement of thermal conductivity, simulations have been performed at constant volume fraction for different particle sizes using Green Kubo formalism. The thermal conductivity results show 100% enhancement at 3.34% volume fraction for particle size of 2nm. The results establish the dominant role played by liquid layering in the enhanced thermal conductivity of nanofluids at the low particle sizes used. Contrary to the previous findings, the molecular dynamics simulations also predict a strong dependence of the liquid layer thickness on the particle size in the case of small particles.
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Gupta, Amit, Xuan Wu, and Ranganathan Kumar. "Possible Mechanisms for Thermal Conductivity Enhancement in Nanofluids." In ASME 4th International Conference on Nanochannels, Microchannels, and Minichannels. ASMEDC, 2006. http://dx.doi.org/10.1115/icnmm2006-96220.

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This study discusses the merits of various physical mechanisms that are responsible for enhancing the heat transfer in nanofluids. Experimental studies have cemented the claim that ‘seeding’ liquids with nanoparticles can increase the thermal conductivity of the nanofluid by up to 40% for metallic and oxide nanoparticles dispersed in a base liquid. Experiments have also shown that the rise in conductivity of the nanofluid is highly dependent on the size and concentration of the nanoparticles. On the theoretical side, traditional models like Maxwell or Hamilton-Crosser models cannot explain this unusually high heat transfer. Several mechanisms have been postulated in the literature such as Brownian motion, thermal diffusion in nanoparticles and thermal interaction of nanoparticles with the surrounding fluid, the formation of an ordered liquid layer on the surface of the nanoparticle and microconvection. This study concentrates on 3 possible mechanisms: Brownian dynamics, microconvection and lattice vibration of nanoparticles in the fluid. By considering two nanofluids, copper particles dispersed in ethylene glycol, and silica in water, it is determined that translational Brownian motion of the nanoparticles, presence of an interparticle potential and the microconvection heat transfer are mechanisms that play only a smaller role in the enhancement of thermal conductivity. On the other hand, the lattice vibrations, determined by molecular dynamics simulations show a great deal of promise in increasing the thermal conductivity by as much as 23%. In a simplistic sense, the lattice vibration can be regarded as a means to simulate the phononic transport from solid to liquid at the interface.
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Raji, K., C. B. Sobhan, Jaime Taha-Tijerina, T. N. Narayanan, and P. M. Ajayan. "Molecular Dynamic Simulation of Thermal Conductivity of Electrically Insulating Thermal Nano-Oil." In ASME 2012 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/imece2012-86111.

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In applications such as coolants in electrical devices, in addition to high heat transfer capabilities, the cooling fluids are required to have low electrical conductivity also. As nanoparticle suspensions (nanofluids) show excellent thermal performance due to enhanced thermal conductivity, it would be advantageous to evolve nanofluid-coolants, which are electrically insulating also, for such applications. A theoretical analysis of one such suspension is performed in the present work, to evaluate the thermal conductivity enhancement due to the presence of nanoparticles in the base fluid. The nanofluid analyzed is a suspension of hexagonal boron nitride (h-BN) in mineral oil, for application as a cooling fluid in electrical transformers. The thermal conductivity of the boron nitride suspension is computed using equilibrium Molecular Dynamics (MD) simulations followed by the application of the Green-Kubo auto correlation function. The Lennard–Jones potentials and simple harmonic oscillation potentials are used as the intermolecular potentials to appropriately describe the various atomic and molecular interactions in the boron nitride suspension. The molecular dynamics simulations are performed using LAMMPS software. The computational results are benchmarked with experimental findings on the thermal conductivity enhancement in the suspension at various temperatures and concentrations of nanoparticles, obtained using a transient measurement technique.
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LeBrun, Alexander, Navid Manuchehrabadi, Anilchandra Attaluri, Ronghui Ma, and Liang Zhu. "Tumor Geometry and SAR Distribution Generated From MicroCT Images for Tumor Temperature Elevation Simulation in Magnetic Nanoparticle Hyperthermia." In ASME 2013 Summer Bioengineering Conference. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/sbc2013-14505.

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Previous investigations in magnetic nanoparticle hyperthermia for cancer treatments have demonstrated that particle size, particle coating, and magnetic field strength and frequency determine its heating generation capacity. However, once the nanoparticles are manufactured, the spatial distribution of the nanostructures dispersed in tissue dominates the spatial temperature elevation during heating. 1–3 Therefore, understanding the distribution of magnetic nanoparticles in tumors is critical to develop theoretical models to predict temperature distribution in tumors during hyperthermia treatment. An accurate description of the nanoparticle distribution and the tumor geometry will greatly enhance the simulation accuracy of the heat transfer process in tumors, which is crucial for generating an optimal temperature distribution that can prevent the occurrence of heating under-dosage in the tumor and overheating in the healthy tissue. Recently studies by our group have demonstrated that the nanoparticle concentration distribution in tumors can be visualized via microCT image due to the density elevation of the presence of magnetic nanoparticles. 4 The problem is the intensive memory requirements to directly import the microCT images to numerical simulation software packages such as COMSOL. Although commercial software packages exist to handle detailed entities inside tumors, they are very expensive to purchase. In addition, having very small entities at the micrometer level inside the tumor geometry may provide challenge to numerical simulation software to accept the generated geometry.
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Reports on the topic "Theoretical simulations of nanoparticles"

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Noureen, Syeda. Theoretical analysis of thermo-responsive behavior of microgels loaded with silver nanoparticles. Peeref, 2023. http://dx.doi.org/10.54985/peeref.2306p6645397.

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Zhang, Bulin. Theoretical studies of zirconium and carbon clusters with molecular dynamics simulations. Office of Scientific and Technical Information (OSTI), 1993. http://dx.doi.org/10.2172/10115293.

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Alexander, Millard H. Theoretical Simulations of Weakly Bound Clusters of Light Atoms and Small Molecules. Defense Technical Information Center, 2002. http://dx.doi.org/10.21236/ada399548.

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Buck, D. R. Theoretical Simulations and Ultrafast Pump-probe Spectroscopy Experiments in Pigment-protein Photosynthetic Complexes. Office of Scientific and Technical Information (OSTI), 2000. http://dx.doi.org/10.2172/764683.

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Colson, W. Theoretical simulations of the synchrotron instability in high gain, high power free electron lasers. Office of Scientific and Technical Information (OSTI), 1985. http://dx.doi.org/10.2172/6812860.

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Redi, M. H., and G. Bateman. Transport simulations of TFTR experiments to test theoretical models for. chi. sub e and. chi. sub i. Office of Scientific and Technical Information (OSTI), 1990. http://dx.doi.org/10.2172/7055536.

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Ramos, Nuno M. M., Joana Maia, Rita Carvalho Veloso, Andrea Resende Souza, Catarina Dias, and João Ventura. Envelope systems with high solar reflectance by the inclusion of nanoparticles – an overview of the EnReflect Project. Department of the Built Environment, 2023. http://dx.doi.org/10.54337/aau541621982.

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High reflectance materials constitute an attractive idea to reduce cooling loads, which is crucial for attaining the Nearly Zero Energy Buildings goal, also presenting the benefit of broadening the range of colours applicable in building facades. The EnReflect project intended to re-design envelope systems by increasing their solar reflectance through nanotechnology. The main idea was to produce novel nanomaterial-based coatings with high near-infrared (NIR) reflectance by tuning their optical properties and testing their compatibility with typical insulation technologies such as ETICS. As such, this project focused on the synthesis of nanoparticles with improved NIR reflectance, the evaluation of the hygrothermal-mechanical behaviour of thermal insulation systems with the application of the improved coating solutions, the characterization of the more relevant material properties and the durability assessment. One of the main achievements was the development of a facile synthesis of a nanocomposite with improved performance in the NIR region that allowed the reflectance improvement of a dark-finishing coating. Also, the incorporation of such nanoparticles had a positive effect on keeping their optical properties after accelerated ageing cycles. The development of numerical simulations allowed the estimation of the maximum surface temperature in Mediterranean climates under different optical parameters. The study of the hygrothermal behaviour of thermal enhanced façades led to the development of a new durability assessment methodology which contributed to closing a standardization gap.
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Pianwanit, Somsak, and Sirirat Kokpol. Theoretical analysis of photoinduced electron transfer in FMN binding protein : Effect of changes in one charge on electron transfer rate. Chulalongkorn University, 2013. https://doi.org/10.58837/chula.res.2013.32.

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Photoinduced electron transfer (PET) is an important process due to its several applications, e.g. solar energy conversion. Flavoproteins are generally selected as a model for the study of PET. In this research, effect of charge at residue 13 on the PET from Trp32, Tyr35 and Try106 to an excited isoalloxazine (Iso*) in FMN binding protein (FBP) from Desulfovibrio vulgaris (Miyazaki F) was studied. A wild type (E13 with negative charge) and four mutations of FBP at residue 13, E13K and E13R (politive charge), E13T and E13Q (neutral charge), were subjected to molecular dynamics (MD) simulations, Snap shots obtained from the MD simulations were used to evaluate the PET rate using the Kakitani and Mataga theory. The PET rates were found to largely depend on the electrostatic energies between photo-products and other ionic groups but not on other physical quantities related to the PET rate such as solvent reorganization energies. A plot of the PET rates vs. total free energy gaps displayed a parabolic function. Similarly, the plot of the PET rates vs. the net electrostatic energies between photo-products and other ionic groups also displayed a parabolic function. This reveals that the net electrostatic energies are most influential upon the ET rate, in addition to the donor-acceptor distance.
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Tuller, Markus, Asher Bar-Tal, Hadar Heller, and Michal Amichai. Optimization of advanced greenhouse substrates based on physicochemical characterization, numerical simulations, and tomato growth experiments. United States Department of Agriculture, 2014. http://dx.doi.org/10.32747/2014.7600009.bard.

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Over the last decade there has been a dramatic shift in global agricultural practice. The increase in human population, especially in underdeveloped arid and semiarid regions of the world, poses unprecedented challenges to production of an adequate and economically feasible food supply to undernourished populations. Furthermore, the increased living standard in many industrial countries has created a strong demand for high-quality, out-of-season vegetables and fruits as well as for ornamentals such as cut and potted flowers and bedding plants. As a response to these imminent challenges and demands and because of a ban on methyl bromide fumigation of horticultural field soils, soilless greenhouse production systems are regaining increased worldwide attention. Though there is considerable recent empirical and theoretical research devoted to specific issues related to control and management of soilless culture production systems, a comprehensive approach that quantitatively considers all relevant physicochemical processes within the growth substrates is lacking. Moreover, it is common practice to treat soilless growth systems as static, ignoring dynamic changes of important physicochemical and hydraulic properties due to root and microbial growth that require adaptation of management practices throughout the growth period. To overcome these shortcomings, the objectives of this project were to apply thorough physicochemical characterization of commonly used greenhouse substrates in conjunction with state-of-the-art numerical modeling (HYDRUS-3D, PARSWMS) to not only optimize management practices (i.e., irrigation frequency and rates, fertigation, container size and geometry, etc.), but to also “engineer” optimal substrates by mixing organic (e.g., coconut coir) and inorganic (e.g., perlite, pumice, etc.) base substrates and modifying relevant parameters such as the particle (aggregate) size distribution. To evaluate the proposed approach under commercial production conditions, characterization and modeling efforts were accompanied by greenhouse experiments with tomatoes. The project not only yielded novel insights regarding favorable physicochemical properties of advanced greenhouse substrates, but also provided critically needed tools for control and management of containerized soilless production systems to provide a stress-free rhizosphere environment for optimal yields, while conserving valuable production resources. Numerical modeling results provided a more scientifically sound basis for the design of commercial greenhouse production trials and selection of adequate plant-specific substrates, thereby alleviating the risk of costly mistrials.
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Anderson. PR-460-134506-R01 Development of a Modern Assessment Method for Longitudinal Seam Weld Cracks. Pipeline Research Council International, Inc. (PRCI), 2015. http://dx.doi.org/10.55274/r0010564.

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This research effort was aimed at developing a state-of-the-art fracture model for pipelines with longitudinal seam weld cracks. Approximately 200 finite element simulations were performed, and the results were fit to a parametric equation. The report contains the theoretical framework of the model, a description of the finite element study, and a set of tables that contain fitting constants for the model. The benefit of this research is the creation of a significantly more accurate model to predict burst pressure of pipes with longitudinal seam weld flaws. Increased accuracy in predictions will improve the integrity of seam welded pipe.
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