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Journal articles on the topic 'Theoretical simulations of nanoparticles'

Author: Grafiati

Published: 5 June 2025

Last updated: 16 July 2025

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1

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 prop

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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 nanoparti

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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 o

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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

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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 obtai

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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 co

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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

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9

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

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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

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Krasnochtchekov, Pavel, K. Albe, and R. S. Averback. "Simulations of the inert gas condensation processes." International Journal of Materials Research 94, no. 10 (2003): 1098–105. http://dx.doi.org/10.1515/ijmr-2003-0200.

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Abstract Inert gas condensation of metallic and covalently bonded nanoparticles has been investigated using molecular-dynamics computer simulations. Using Ge as an example, the different phases of particle growth, nucleation, monomeric growth, and cluster aggregation, have been identified and the kinetics of each described. In addition, the evolutions of the morphologies of the different types of nanoparticles have been studied. It is shown that while covalently bonded nanoparticles tend toward a ramified structure, metallic nanoparticles remain compact, owing to deformation in the crystallize

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Huang, Kai-Jian, Shui-Jie Qin, Zheng-Ping Zhang, Zhao Ding, and Zhong-Chen Bai. "Nonlocal and Size-Dependent Dielectric Function for Plasmonic Nanoparticles." Applied Sciences 9, no. 15 (2019): 3083. http://dx.doi.org/10.3390/app9153083.

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We develop a theoretical approach to investigate the impact that nonlocal and finite-size effects have on the dielectric response of plasmonic nanostructures. Through simulations, comprehensive comparisons of the electron energy loss spectroscopy (EELS) and the optical performance are discussed for a gold spherical dimer system in terms of different dielectric models. Our study offers a paradigm of high efficiency compatible dielectric theoretical framework for accounting the metallic nanoparticles behavior combining local, nonlocal and size-dependent effects in broader energy and size ranges.

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Gezgin, Serap Yiğit, Abdullah Kepceoğlu, Yasemin Gündoğdu, et al. "Effect of Ar Gas Pressure on LSPR Property of Au Nanoparticles: Comparison of Experimental and Theoretical Studies." Nanomaterials 10, no. 6 (2020): 1071. http://dx.doi.org/10.3390/nano10061071.

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In this study, the thin films were produced by using pulsed laser deposition (PLD) technique from gold (Au) nanoparticles deposited on two kinds of substrates under different argon (Ar) gas pressure. Microscope glass slides and silicon (100) wafers were used as amorphous and crystal substrates. The films were deposited under 2 × 10−3 mbar, 1 × 10−2 mbar, 2 × 10−2 mbar argon (Ar) ambient gas pressure. Effect of the background gas pressure on the plasma plume of the ablated Au nanoparticles was investigated in details. Morphology of Au nanoparticle thin films was investigated by means of atomic

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14

Zyubin, Andrey Yurevich, Igor Igorevich Kon, Darya Alexeevna Poltorabatko, and Ilia Gennadievich Samusev. "FDTD Simulations for Rhodium and Platinum Nanoparticles for UV Plasmonics." Nanomaterials 13, no. 5 (2023): 897. http://dx.doi.org/10.3390/nano13050897.

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The article describes the results of finite-difference time-domain (FDTD) mathematical modeling of electromagnetic fields distortion near the surfaces of two transition metals: rhodium (Rh) and platinum (Pt) on glass (SiO2) substrates. Results were compared with calculated optical properties of classical SERS generating metals (Au and Ag). We have performed FDTD-based theoretical calculations for UV SERS-active nanoparticles (NPs) and structures based on hemispheres of Rh and Pt and planar surfaces, consisting of single NPs with varied gaps between them. The results have been compared with gol

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El-bayyari, Zuheir, and Bothina Hamad. "Embryonic Iridium nanoclusters (n=3–13): A molecular dynamics computer simulation." International Journal of Modern Physics C 30, no. 12 (2019): 2050002. http://dx.doi.org/10.1142/s0129183120500023.

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The determination of the physical and chemical properties of small nanoparticles plays a fundamental role in homogeneous and heterogeneous catalysis since a large number of the surface atoms of these nanoparticles can be exposed to chemical reactions, as well as in chemisorption, solid state physics, laser physics, crystal growth, epitaxy and surface science in general as most recent experimental and theoretical investigations have been disclosed. An empirical many-body Potential Energy Function (PEF) incorporating two-plus three-body atomistic potential derived by fitting experimental data pe

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Yan, Zengshuai, Zeming Wu, Shixin Li, Xianren Zhang, Xin Yi, and Tongtao Yue. "Curvature-mediated cooperative wrapping of multiple nanoparticles at the same and opposite membrane sides." Nanoscale 11, no. 42 (2019): 19751–62. http://dx.doi.org/10.1039/c9nr03554k.

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Combining molecular dynamics simulations and theoretical analysis, we reveal the importance of the magnitude and direction of the membrane bend in regulating curvature-mediated interactions and cooperative wrapping of multiple nanoparticles.

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17

Wu, Juanping, Hongmei Wang, and Bingyu Li. "Structure-aided ACEI-capped remdesivir-loaded novel PLGA nanoparticles: toward a computational simulation design for anti-SARS-CoV-2 therapy." Physical Chemistry Chemical Physics 22, no. 48 (2020): 28434–39. http://dx.doi.org/10.1039/d0cp04389c.

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A theoretical combination molecular docking design with angiotensin-converting enzyme inhibitor (ACEI)-containing remdesivir-loaded PLGA nanoparticles (NPs) for anti-SARS-CoV-2 therapy by using dissipative particle dynamics (DPD) simulations.

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18

Ngo, Minh Quang. "Localized Surface Plasmon Resonances with Spherical Metallic Nanoparticles." Communications in Physics 28, no. 2 (2018): 115. http://dx.doi.org/10.15625/0868-3166/28/2/11037.

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In this work we review in part of our recent theoretical study on the electrical intensity enhancement in the dielectric medium surrounding metallic nanoparticles due to the effect of their localized surface plasmon resonance (LSPR). The known results in the case of a simple metallic spherical nanoparticle are presented and then extend them to the general case of complex network of the identical spherical metallic nanoparticles. For illustration, several typical lattices of identical spherical metallic nanoparticles will be treated. The findings of electrical intensity enhancements and plasmon

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19

Pereira, André Luis de Jesus, Juan Ángel Sans, Óscar Gomis, et al. "Size-Dependent High-Pressure Behavior of Pure and Eu3+-Doped Y2O3 Nanoparticles: Insights from Experimental and Theoretical Investigations." Nanomaterials 14, no. 8 (2024): 721. http://dx.doi.org/10.3390/nano14080721.

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We report a joint high-pressure experimental and theoretical study of the structural, vibrational, and photoluminescent properties of pure and Eu3+-doped cubic Y2O3 nanoparticles with two very different average particle sizes. We compare the results of synchrotron X-ray diffraction, Raman scattering, and photoluminescence measurements in nanoparticles with ab initio density-functional simulations in bulk material with the aim to understand the influence of the average particle size on the properties of pure and doped Y2O3 nanoparticles under compression. We observe that the high-pressure phase

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20

Shtablavyi, I., N. Popilovskyi, Yu Nykyruy, and S. Mudry. "Selective laser sintering of amorphous nanoparticles: Molecular dynamics simulations." Physics and Chemistry of Solid State 25, no. 1 (2024): 5–13. http://dx.doi.org/10.15330/pcss.25.1.5-13.

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The paper investigates the process of liquid-phase sintering of amorphous iron-based nanoparticles by the method of molecular dynamics simulations. The classical molecular dynamics package LAMMPS was used for modeling. Visual analysis of the atomic configurations of nanoparticles during their rapid cooling revealed the self-purification effect of the particles. Partial pair correlation functions and coordination number distribution functions were used to analyze the atomic structure of nanoparticles after sintering. As a result of the analysis of the main structural parameters, which were obta

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Mariscal, M. M., N. A. Oldani, S. A. Dassie, and E. P. M. Leiva. "Atomistic computer simulations on the generation of bimetallic nanoparticles." Faraday Discuss. 138 (2008): 89–104. http://dx.doi.org/10.1039/b706149h.

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22

Karagiannakis, Nikolaos P., Eugene D. Skouras, and Vasilis N. Burganos. "Modelling Thermal Conduction in Nanoparticle Aggregates in the Presence of Surfactants." Nanomaterials 10, no. 11 (2020): 2288. http://dx.doi.org/10.3390/nano10112288.

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Many theoretical and experimental studies have shown that the addition of nanoparticles into conventional fluids may generate nanofluids with significantly improved heat transfer properties. In the present work, the effect of nanoparticle aggregation on the thermal conductivity of nanofluids is studied, considering also the effect of surfactants that are typically added to stabilise the nanofluid. A method for simulating aggregate formation is developed here that allows tailoring of the fractal dimension and the number density of the nanoparticles to desired values. The method is shown to be c

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23

Osaci, Mihaela, and Matteo Cacciola. "Influence of the magnetic nanoparticle coating on the magnetic relaxation time." Beilstein Journal of Nanotechnology 11 (August 12, 2020): 1207–16. http://dx.doi.org/10.3762/bjnano.11.105.

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Colloidal systems consisting of monodomain superparamagnetic nanoparticles have been used in biomedical applications, such as the hyperthermia treatment for cancer. In this type of colloid, called a nanofluid, the nanoparticles tend to agglomeration. It has been shown experimentally that the nanoparticle coating plays an important role in the nanoparticle dispersion stability and biocompatibility. However, theoretical studies in this field are lacking. In addition, the ways in which the nanoparticle coating influences the magnetic properties of the nanoparticles are not yet understood. In orde

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SASANPOUR, PEZHMAN, BABAK RASHIDIAN, BIZHAN RASHIDIAN, and MANOUCHEHR VOSSOUGHI. "NOVEL METHOD FOR CANCER CELL APOPTOSIS BY LOCALIZED UV LIGHT WITH GOLD NANOSTRUCTURES: A THEORETICAL INVESTIGATION." Nano 05, no. 06 (2010): 325–32. http://dx.doi.org/10.1142/s1793292010002232.

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A novel approach for phototherapy is proposed. The proposed method is based on cell apoptosis according to halting activation of cancer cell membrane receptor by exposure to UV light pulses without any side effect. In the proposed method, gold nanoparticles are directed to cancerous cells by conjugating their surface with specific ligands. UV light is created locally adjacent to cells around the gold nanoparticles. UV light is generated due to nonlinear interaction of visible light with gold nanoparticles because of enhancement in third order nonlinear effects. For example, by using 780 nm las

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Samsonov, V. M., I. V. Talyzin, V. V. Puytov, S. A. Vasilyev, A. A. Romanov, and M. I. Alymov. "When mechanisms of coalescence and sintering at the nanoscale fundamentally differ: Molecular dynamics study." Journal of Chemical Physics 156, no. 21 (2022): 214302. http://dx.doi.org/10.1063/5.0075748.

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Employing classical isothermal molecular dynamics, we simulated coalescence of mesoscopic Au nanodroplets, containing from several thousands to several hundred thousands of atoms, and sintering of mesoscopic solid Au nanoparticles. For our atomistic simulations, we used the embedded atom method. The employed open access program large-scale atomic/molecular massively parallel simulator makes it possible to realize parallel graphical processing unit calculations. We have made a conclusion that the regularities and mechanisms of the nanodroplet coalescence (temperature is higher than the nanopart

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Wohld, Jake, Joshua Beck, Kallie Inman, et al. "Hybrid Nanofluid Thermal Conductivity and Optimization: Original Approach and Background." Nanomaterials 12, no. 16 (2022): 2847. http://dx.doi.org/10.3390/nano12162847.

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The focus of this paper was to develop a comprehensive nanofluid thermal conductivity model that can be applied to nanofluids with any number of distinct nanoparticles for a given base fluid, concentration, temperature, particle material, and particle diameter. For the first time, this model permits a direct analytical comparison between nanofluids with a different number of distinct nanoparticles. It was observed that the model’s average error was ~5.289% when compared with independent experimental data for hybrid nanofluids, which is lower than the average error of the best preexisting hybri

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Heinrich, D., A. R. Goñi, T. M. Osán, et al. "Effects of magnetic field gradients on the aggregation dynamics of colloidal magnetic nanoparticles." Soft Matter 11, no. 38 (2015): 7606–16. http://dx.doi.org/10.1039/c5sm00541h.

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Faez, Sanli, Sela Samin, Dashdeleg Baasanjav, Stefan Weidlich, Markus Schmidt, and Allard P. Mosk. "Nanocapillary electrokinetic tracking for monitoring charge fluctuations on a single nanoparticle." Faraday Discussions 193 (2016): 447–58. http://dx.doi.org/10.1039/c6fd00097e.

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We introduce nanoCapillary Electrokinetic Tracking (nanoCET), an optofluidic platform for continuously measuring the electrophoretic mobility of a single colloidal nanoparticle or macromolecule in vitro with millisecond time resolution and high charge sensitivity. This platform is based on using a nanocapillary optical fiber in which liquids may flow inside a channel embedded inside the light-guiding core and nanoparticles are tracked using elastic light scattering. Using this platform we have experimentally measured the electrophoretic mobility of 60 nm gold nanoparticles in an aqueous enviro

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Zhao, Zheng, Haoxiang Xu, Yi Gao, and Daojian Cheng. "Universal description of heating-induced reshaping preference of core–shell bimetallic nanoparticles." Nanoscale 11, no. 3 (2019): 1386–95. http://dx.doi.org/10.1039/c8nr08889f.

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To achieve universal description of the reshaping process of core–shell bimetallic nanoparticles, we combined the tight-binding Ising Hamiltonian model with molecular dynamic simulations to propose a general theoretical model at the atomic scale while considering the temperature, bond energy, atomic size, and surface energy effects.

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Alca-Ramos, Yacu V., Juan A. Ramos-Guivar, and Edson Caetano Passamani. "Analysis of the magnetization for Fe and Ni ferromagnetic nanoparticles with variable geometry using VAMPIRE software." Revista de Investigación de Física 25, no. 2 (2022): 13–20. http://dx.doi.org/10.15381/rif.v25i2.23069.

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The purpose of this research is to have a quantitative analysis on the temperature dependence magnetization of ferromagnetic nanoparticles (NPs), i.e., the Curie temperature (Tc), was systematically studied. The atomistic simulations were carried out using the VAMPIRE 5.0 software based on the Landau-Lifshitz-Gilbert-Heun method. The variable parameters of the simulations were damping, time step, particle geometry (spherical, cubic, and cylindrical) and particle size. We have calculated λ for Fe and Ni, in addition we have found different Tc values for each nanogeometry studied following a fin

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Yao, Y., and A. R. Thölén. "A Tem Investigation Of Nanoparticle Contact." Microscopy and Microanalysis 5, S2 (1999): 162–63. http://dx.doi.org/10.1017/s1431927600014136.

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A comprehensive understanding of the relation between structure and properties in nano-materials calls for an extensive knowledge of the adhesion between nanoparticles. Electron diffraction contrast from the stress field caused by adhesion between contacting particles yields a detailed information on surface energy, grain boundary energy, dislocation and interphase formation mechanisms. However, the image interpretation is hindered by the scarcity of defined image condition data to fit the theoretical simulations due to the non-trivial TEM experimental situation on such a nanometric scale.In o

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Gajdics, Bence D., János J. Tomán, Fanni Misják, György Radnóczi, and Zoltán Erdélyi. "Spinodal Decomposition in Nanoparticles - Experiments and Simulation." Defect and Diffusion Forum 383 (February 2018): 89–95. http://dx.doi.org/10.4028/www.scientific.net/ddf.383.89.

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For revealing internal atomic processes in bimetallic nanoparticles, individual hemispherical Ag-Cu alloy particles were grown by direct current (DC) magnetron sputtering. Phase separation of particles was found to be size- and composition-dependent. Particles smaller than 5 nm in diameter remained as a solid solution of the components for all tested compositions (15-80 at.% Ag). At 15 and 30 at.% Ag compositions phase separation was observed only for particles above 5 nm in diameter. Computer simulations by Stochastic Kinetic Mean Field model reproduced the size-dependence of the decompositio

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Muaath J. Mahmoud and Bassam G. Rasheed. "Synthesis of Nano Silicon Using Lasers." International Journal of Nanoelectronics and Materials (IJNeaM) 17, no. 1 (2024): 28–34. http://dx.doi.org/10.58915/ijneam.v17i1.449.

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Two lasers of the same wavelength (1.06 μm) and various specifications were employed to synthesize silicon nanoparticles. The experimental data reveal the formation of stable silicon nanoparticles with different features such as UV-vis absorption, photoluminescence spectrum, Raman spectrum, Zeta potential, and SEM morphology. Theoretical simulations using COMSOL software were adopted to estimate the surface temperature distribution at the silicon surface and underneath. It is found that maximum temperatures of about (5700 K) and (4600 K) were generated when a Q-switched laser pulse of (10 ns)

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Vítek, Aleš, and René Kalus. "Phase transitions in free water nanoparticles. Theoretical modeling of [H2O]48 and [H2O]118." Physical Chemistry Chemical Physics 17, no. 16 (2015): 10532–37. http://dx.doi.org/10.1039/c4cp04909h.

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Classical parallel-tempering Monte Carlo simulations of [H<sub>2</sub>O]<sub>48</sub> and [H<sub>2</sub>O]<sub>118</sub> have been performed in the isothermal–isobaric ensemble and a two-dimensional multiple-histogram method has been used to calculate the heat capacity of the two clusters.

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Lee, Seung-Eun, Hyung-Kyu Lim, and Sangheon Lee. "Ab Initio-Based Structural and Thermodynamic Aspects of the Electrochemical Lithiation of Silicon Nanoparticles." Catalysts 10, no. 1 (2019): 8. http://dx.doi.org/10.3390/catal10010008.

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We reported the theoretical understandings of the detailed structural and thermodynamic mechanism of the actual lithiation process of silicon nanoparticle systems based on atomistic simulation approaches. We found that the rearrangement of the Si bonding network is the key mechanism of the lithiation process, and that it is less frequently broken by lithiation in the smaller sizes of Si nanoparticles. The decreased lithiation ability of the Si nanoparticles results in the lithiation potential being significantly lower than that of crystalline silicon phases, which impedes the full usage of the

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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." Nanoscale 8, no. 13 (2016): 6964–68. http://dx.doi.org/10.1039/c5nr08576d.

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Tsarmpopoulou, Maria, Alexandros G. Chronis, Mihail Sigalas, Alkeos Stamatelatos, Panagiotis Poulopoulos, and Spyridon Grammatikopoulos. "Calculation of the Localized Surface Plasmon Resonances of Au Nanoparticles Embedded in NiO." Solids 3, no. 1 (2022): 55–65. http://dx.doi.org/10.3390/solids3010005.

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The present article examined the influence of size and periodicity of simulated gold (Au) nanoparticles (NPs) embedded in Nickel Oxide (NiO) matrix on localized plasmonic resonances (LSPRs). The scope of this work is to comparatively study the theoretical outcomes exhibited against the experimental results delivered from previous works, including a significant number of simulations and testing of numerous NPs diameter values. A comparison between Au and NiO NPs over silver (Ag) and NiO NPs is also reported to investigate whether the nature of noble metal affects its behavior in terms of LSPRs.

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Ильющенков, Д. С., В. М. Кожевин та С. А. Гуревич. "Зарядовое состояние металлических наночастиц на проводящей подложке". Физика твердого тела 61, № 10 (2019): 1731. http://dx.doi.org/10.21883/ftt.2019.10.48241.471.

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The work is devoted to the analysis of charge state of a disordered system of metallic nanoparticles positioned on a conductive substrate. A theoretical model has been developed that describes thermally activated electron tunnel transitions between the particles as well as between the particles and the substrate, the last ones being caused by the difference in particle and substrate work functions. The model accounts for the inter-particle charge interactions and for the interaction of the particle charges with the image charges in the substrate. By using Monte Carlo simulations charge distrib

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Nietiadi, Maureen L., Philipp Umstätter, Tiffany Tjong, et al. "The bouncing threshold in silica nanograin collisions." Physical Chemistry Chemical Physics 19, no. 25 (2017): 16555–62. http://dx.doi.org/10.1039/c7cp02106b.

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Lv, Wang, and Kai Wang. "Application of Nanoparticles to Enhanced Oil Recovery." International Journal of Energy 2, no. 2 (2023): 60–66. http://dx.doi.org/10.54097/ije.v2i2.7770.

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Due to the disadvantages of traditional EOR methods, such as low sweep efficiency, formation damage and poor environmental protection, nanotechnology has attracted great attention in improving oil recovery due to its cost-effectiveness and environmental protection. Common types of nanoparticles that can play an effective role in enhancing oil recovery include oxides of aluminum, zinc, magnesium, iron, zirconium, nickel, tin and silicon. At home and abroad in this paper, the different types of nanomaterials research progress on the reservoir and production technology are introduced in detail, i

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Staszewski, Tomasz, and Małgorzata Borówko. "Molecular dynamics simulations of mono-tethered particles at solid surfaces." Physical Chemistry Chemical Physics 20, no. 30 (2018): 20194–204. http://dx.doi.org/10.1039/c8cp03007c.

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Morosanu, Cezarina, Larisa Popescu-Lipan, Liviu Sacarescu, Andreea-Roxana Fanaru, and Dorina Creanga. "Theoretical modeling and experimental study of sodium oleate properties for wastewater cleaning with magnetic nanoparticles stabilized with oleate." E3S Web of Conferences 247 (2021): 01025. http://dx.doi.org/10.1051/e3sconf/202124701025.

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We present some preliminary results regarding possible reducing of environment phenol contamination with nanotechnology involving. Magnetic nanoparticles stabilized in water dispersion with oleate were prepared for experimental testing of their interaction with wastewater samples containing phenol residues from industrial and sanitation sources. Magnetite with moderate level of cobalt doping was synthesized by co-precipitation method in the form of nanoparticles; further their surface was modified by the reaction with sodium oleate solution. Quantum chemical simulation of oleate structure reco

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Kuzmin, Alexei, Andris Anspoks, Aleksandr Kalinko, and Janis Timoshenko. "Simulation based approach to structure relaxation in oxides nanomaterials." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C747. http://dx.doi.org/10.1107/s2053273314092523.

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Physical properties of nanoparticles depend strongly on their structure, therefore an understanding of atomic structure relaxation at nanoscale is very important for properties tuning but is a challenging task. Upon crystallite size reduction below about 10 nm, the unit-cell volume expansion is observed in most nanooxides, opposite to metal nanoparticles. The detailed understanding of this phenomenon requires joint use of modern experimental and theoretical methods. In this study we will illustrate how the nanostructure problem can be addressed using classical molecular dynamics [1] and revers

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Sato, Takumi, Keiko Esashika, Eiji Yamamoto, Toshiharu Saiki, and Noriyoshi Arai. "Theoretical Design of a Janus-Nanoparticle-Based Sandwich Assay for Nucleic Acids." International Journal of Molecular Sciences 23, no. 15 (2022): 8807. http://dx.doi.org/10.3390/ijms23158807.

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Nanoparticles exhibit diverse self-assembly attributes and are expected to be applicable under unique settings. For instance, biomolecules can be sandwiched between dimer nanoparticles and detected by surface-enhanced Raman scattering. Controlling the gap between extremely close dimers and stably capturing the target molecule in the gap are crucial aspects of this strategy. Therefore, polymer-tethered nanoparticles (PTNPs), which show promise as high-performance materials that exhibit the attractive features of both NPs and polymers, were targeted in this study to achieve stable biomolecule se

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Arief, Syukri, Emriadi, and Ade Saputra. "KAJIAN TEORITIS KEMAMPUAN CAPPING KATEKIN, KATEKU TANAT DAN QUARSETIN TERHADAP NANOPARTIKEL PERAK DENGAN MENGGUNAKAN METODA DFT-B." Jurnal Riset Kimia 9, no. 1 (2017): 27. http://dx.doi.org/10.25077/jrk.v9i1.256.

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Interdiffusion mechanism of catechin, catechutannic acid and quercetin are studied by using DFT-B method. But before conducting these experiment, we perform molecular dynamic simulations to find adsorption models probability of each compound. Two models adsorption of quarcetin, four models for catechin and three models for catechutannic acid have been obtained from molecular dynamic simulations. Quantum parameter of each compound, energy and properties adsorption models have been calculated and discussed. The theoretical results were found to be consistent with the experimental data reported.

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Costa, Jefferson, Quaid Zaman, Karlo Q. da Costa, et al. "Limits of the Effective Medium Theory in Particle Amplified Surface Plasmon Resonance Spectroscopy Biosensors." Sensors 19, no. 3 (2019): 584. http://dx.doi.org/10.3390/s19030584.

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The resonant wave modes in monomodal and multimodal planar Surface Plasmon Resonance (SPR) sensors and their response to a bidimensional array of gold nanoparticles (AuNPs) are analyzed both theoretically and experimentally, to investigate the parameters that rule the correct nanoparticle counting in the emerging metal nanoparticle-amplified surface plasmon resonance (PA-SPR) spectroscopy. With numerical simulations based on the Finite Element Method (FEM), we evaluate the error performed in the determination of the surface density of nanoparticles σ when the Maxwell-Garnett effective medium t

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Ruffino, F., G. Piccitto, and M. G. Grimaldi. "Simulations of the Light Scattering Properties of Metal/Oxide Core/Shell Nanospheres." Journal of Nanoscience 2014 (April 6, 2014): 1–11. http://dx.doi.org/10.1155/2014/407670.

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Given the importance of the optical properties of metal/dielectric core/shell nanoparticles, in this work we focus our attention on the light scattering properties, within the Mie framework, of some specific categories of these noteworthy nanostructures. In particular, we report theoretical results of angle-dependent light scattering intensity and scattering efficiency for Ag/Ag2O, Al/Al2O2, Cu/Cu2O, Pd/PdO, and Ti/TiO2 core/shell nanoparticles as a function of the core radius/shell thickness ratio and on a relative comparison. The results highlight the light scattering characteristics of thes

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Liu, Linying, Jianhua Zhang, Xiaowei Zhao, et al. "Interaction between charged nanoparticles and vesicles: coarse-grained molecular dynamics simulations." Physical Chemistry Chemical Physics 18, no. 46 (2016): 31946–57. http://dx.doi.org/10.1039/c6cp05998h.

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Joshi, Shaunak, Daniel Tartakovsky, and Hamdi Tchelepi. "Designing Stable Nanoparticles for Deforming Silicon Anodes in Lithium Ion Batteries." ECS Meeting Abstracts MA2024-01, no. 38 (2024): 2275. http://dx.doi.org/10.1149/ma2024-01382275mtgabs.

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Silicon anodes in lithium-ion batteries are a promising next-generation battery technology offering ten times higher theoretical capacity than commercial graphite anodes. However, substantial volume changes (around 300%) associated with silicon anodes pose a significant challenge to the cycle life of these batteries. To understand the effect of the interaction between lithiation (diffusion) and mechanics (volume expansion, stress generation) on cycle life, a theoretical chemo-mechanical model of an isolated deforming silicon anode nanospherical particle is proposed in this study. Existing mode

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Gavilán-Arriazu, E. M., Rodrigo E. Giménez, and O. A. Pinto. "Structural surface and thermodynamics analysis of nanoparticles with defects." Physical Chemistry Chemical Physics 22, no. 40 (2020): 23148–57. http://dx.doi.org/10.1039/d0cp03348k.

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In this work, we analyze the surface structure and thermodynamics regarding the decoration of nanoparticles with defects, using statistical calculations and Monte Carlo simulations in a complementary way.

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