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Journal articles on the topic 'Atomic scale description'

Author: Grafiati
Published: 25 May 2024
Last updated: 31 July 2025

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1

Cruz, Eduardo, and Klaus Schulten. "Atomic Scale Description of Ionic Behavior in Polymer Nanopores." Biophysical Journal 96, no. 3 (2009): 644a—645a. http://dx.doi.org/10.1016/j.bpj.2008.12.3835.

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2

Pignatelli, Isabella, Enrico Mugnaioli, Re´gine Mosser-Ruck, Odile Barres, Ute Kolb, and Nicolas Michau. "A multi-technique, micrometer- to atomic-scale description of a synthetic analogue of chukanovite, Fe2(CO3)(OH)2." European Journal of Mineralogy 26, no. 2 (2014): 221–29. http://dx.doi.org/10.1127/0935-1221/2014/0026-2370.

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3

Zapolsky, H., G. Demange, and Rafal Abdank-Kozubski. "From the Atomistic to the Mesoscopic Scale Modeling of Phase Transition in Solids." Diffusion Foundations 12 (September 2017): 111–26. http://dx.doi.org/10.4028/www.scientific.net/df.12.111.

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The phase-field method is a very powerful tool to model the phase transformation and microstructural evolution of solids at mesoscopic scale. However, several important phenomena, like defect formation, grain boundary motion, or reconstructive phase transitions require an atomic scale study. Recently an approach called the quasi-particle approach, based on the Atomic Density Function theory was developed to incorporate the atomic-level crystalline structures into standard continuum theory for pure and multicomponent systems. This review focuses on the description of different computational met
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4

Fossati, Paul C. M., Michael J. D. Rushton, and William E. Lee. "Atomic-scale description of interfaces in rutile/sodium silicate glass–crystal composites." Physical Chemistry Chemical Physics 20, no. 26 (2018): 17624–36. http://dx.doi.org/10.1039/c8cp00675j.

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5

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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6

Ruano Merchan, C., T. T. Dorini, F. Brix, et al. "Two-dimensional square and hexagonal oxide quasicrystal approximants in SrTiO3 films grown on Pt(111)/Al2O3(0001)." Physical Chemistry Chemical Physics 24, no. 12 (2022): 7253–63. http://dx.doi.org/10.1039/d1cp05296a.

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An all-thin-film approach allows the synthesis of novel two-dimensional quasicrystalline approximants and an atomic scale description is provided based on combined experimental and theoretical investigations.
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Lynch, Diane, Dow Hurst, Patti Reggio, Alan Grossfield, and Mike Pitman. "Atomic Level Description of GPCR Activation Revealed by Microsecond Time Scale Molecular Dynamics." Biophysical Journal 96, no. 3 (2009): 365a. http://dx.doi.org/10.1016/j.bpj.2008.12.1965.

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8

Randrianandraina, Joharimanitra, Michael Badawi, Bruno Cardey, et al. "Adsorption of water in Na-LTA zeolites: an ab initio molecular dynamics investigation." Physical Chemistry Chemical Physics 23, no. 34 (2021): 19032–42. http://dx.doi.org/10.1039/d1cp02624k.

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The very wide range of applications of LTA zeolites, including the storage of tritiated water, implies that a detailed and accurate atomic-scale description of the adsorption processes taking place in their structure is crucial.
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9

Turlo, V., O. Politano, and F. Baras. "Microstructure evolution and self-propagating reactions in Ni-Al nanofoils: An atomic-scale description." Journal of Alloys and Compounds 708 (June 2017): 989–98. http://dx.doi.org/10.1016/j.jallcom.2017.03.051.

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10

Caballero, Francisca G., Jonathan D. Poplawsky, Hung Wei Yen, et al. "Complex Nano-Scale Structures for Unprecedented Properties in Steels." Materials Science Forum 879 (November 2016): 2401–6. http://dx.doi.org/10.4028/www.scientific.net/msf.879.2401.

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Processing bulk nanoscrystalline materials for structural applications still poses a significant challenge, particularly in achieving an industrially viable process. In this context, recent work has proved that complex nanoscale steel structures can be formed by solid reaction at low temperatures. These nanocrystalline bainitic steels present the highest strength ever recorded, unprecedented ductility, fatigue on par with commercial bearing steels and exceptional rolling-sliding wear performances. A description of the characteristics and significance of these remarkable structures in the conte
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11

Otranto, Sebastian. "Collisional Classical Dynamics at the Quantum Scale." Atoms 11, no. 11 (2023): 144. http://dx.doi.org/10.3390/atoms11110144.

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During the past five decades, classical dynamics have been systematically used to gain insight on collision processes between charged particles and photons with atomic and molecular targets. These methods have proved to be efficient for systems in which numerical intensive quantum mechanical methods are not yet tractable. During the years, reaction cross sections for charge exchange and ionization have been scrutinized at the total and differential levels, leading to a clear understanding of the benefits and limitations inherent in a classical description. In this work, we present a review of
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12

Hölscher, Hendrik, André Schirmeisen, and Udo D. Schwarz. "Principles of atomic friction: from sticking atoms to superlubric sliding." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 366, no. 1869 (2007): 1383–404. http://dx.doi.org/10.1098/rsta.2007.2164.

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Tribology—the science of friction, wear and lubrication—is of great importance for all technical applications where moving bodies are in contact. Nonetheless, little progress has been made in finding an exact atomistic description of friction since Amontons proposed his empirical macroscopic laws over three centuries ago. The advent of new experimental tools such as the friction force microscope, however, enabled the investigation of frictional forces occurring at well-defined contacts down to the atomic scale. This research field has been established as nanotribology. In the present article,
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13

Su, Yang, and Mi Lu. "Rate Allocation Algorithm with Successive Refinement in Peer-to-Peer Networks." Applied Mechanics and Materials 496-500 (January 2014): 2200–2203. http://dx.doi.org/10.4028/www.scientific.net/amm.496-500.2200.

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We introduce a new across-peer rate allocation algorithm with successive refinement to improve the video transmission performance in P2P networks, based on the combination of multiple description coding and network coding. Successive refinement is implemented through layered multiple description codes. The algorithm is developed to maximize the expected video quality at the receivers by partitioning video bitstream into different descriptions depending on different bandwidth conditions of each peer. Adaptive rate partition adjustment is applied to ensure the real reflection of the packet drop
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14

Hong, Liang, Nitin Jain, Xiaolin Cheng, Ana Bernal, Madhusudan Tyagi, and Jeremy C. Smith. "Determination of functional collective motions in a protein at atomic resolution using coherent neutron scattering." Science Advances 2, no. 10 (2016): e1600886. http://dx.doi.org/10.1126/sciadv.1600886.

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Protein function often depends on global, collective internal motions. However, the simultaneous quantitative experimental determination of the forms, amplitudes, and time scales of these motions has remained elusive. We demonstrate that a complete description of these large-scale dynamic modes can be obtained using coherent neutron-scattering experiments on perdeuterated samples. With this approach, a microscopic relationship between the structure, dynamics, and function in a protein, cytochrome P450cam, is established. The approach developed here should be of general applicability to protein
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15

Kawabata, S., Y. Tanaka, A. A. Golubov, A. S. Vasenko, S. Kashiwaya та Y. Asano. "Tunneling Hamiltonian description of the atomic-scale 0–π transition in superconductor/ferromagnetic-insulator junctions". Physica C: Superconductivity and its Applications 471, № 21-22 (2011): 1199–201. http://dx.doi.org/10.1016/j.physc.2011.05.158.

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16

Štich, I. "Computer simuations for the nano-scale." Acta Physica Slovaca. Reviews and Tutorials 57, no. 1 (2007): 1–176. http://dx.doi.org/10.2478/v10155-010-0083-y.

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Computer simuations for the nano-scaleA review of methods for computations for the nano-scale is presented. The paper should provide a convenient starting point into computations for the nano-scale as well as a more in depth presentation for those already working in the field of atomic/molecular-scale modeling. The argument is divided in chapters covering the methods for description of the (i) electrons, (ii) ions, and (iii) techniques for efficient solving of the underlying equations. A fairly broad view is taken covering the Hartree-Fock approximation, density functional techniques and quant
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17

Cheng, Tao, Andres Jaramillo-Botero, Qi An, Daniil V. Ilyin, Saber Naserifar, and William A. Goddard. "First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces." Proceedings of the National Academy of Sciences 116, no. 37 (2018): 18193–201. http://dx.doi.org/10.1073/pnas.1800035115.

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This issue of PNAS features “nonequilibrium transport and mixing across interfaces,” with several papers describing the nonequilibrium coupling of transport at interfaces, including mesoscopic and macroscopic dynamics in fluids, plasma, and other materials over scales from microscale to celestial. Most such descriptions describe the materials in terms of the density and equations of state rather than specific atomic structures and chemical processes. It is at interfacial boundaries where such atomistic information is most relevant. However, there is not yet a practical way to couple these phen
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18

Sasahara, Akira, and Hiroshi Onishi. "Surface Science Approach to Photochemistry of TiO2." Solid State Phenomena 162 (June 2010): 115–33. http://dx.doi.org/10.4028/www.scientific.net/ssp.162.115.

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Surface science studies of photochemistry on titanium dioxide (TiO2) were reviewed. In the studies, photochemical processes were investigated in relation to atomic-scale surface structures by applying surface-sensitive analytical methods to single crystal TiO2 surfaces with well-defined structures. It is demonstrated that a surface science approach is promising for full description of the photochemical processes on TiO2.
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19

Ko, Won-Seok, Jung Soo Lee, and Dong-Hyun Kim. "Atomistic simulations of Ag–Cu–Sn alloys based on a new modified embedded-atom method interatomic potential." Journal of Materials Research 37, no. 1 (2021): 145–61. http://dx.doi.org/10.1557/s43578-021-00395-z.

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AbstractAn interatomic potential for the ternary Ag–Cu–Sn system, an important material system related to the applications of lead-free solders, is developed on the basis of the second nearest-neighbor modified embedded-atom-method formalism. Potential parameters for the ternary and related binary systems are determined based on the recently improved unary description of pure Sn and the present improvements to the unary descriptions of pure Ag and Cu. To ensure the sufficient performance of atomistic simulations in various applications, the optimization of potential parameters is conducted bas
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20

Rouquette, J., M. Hinterstein, J. Haines, et al. "Atomic scale description of the macroscopic piezo-ferroelectric properties of high-performance lead zirconate titanate (PZT)." Acta Crystallographica Section A Foundations of Crystallography 67, a1 (2011): C705. http://dx.doi.org/10.1107/s0108767311082146.

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21

Sun, Xiao-Yu, Patrick Cordier, Vincent Taupin, Claude Fressengeas, and Sandro Jahn. "Continuous description of a grain boundary in forsterite from atomic scale simulations: the role of disclinations." Philosophical Magazine 96, no. 17 (2016): 1757–72. http://dx.doi.org/10.1080/14786435.2016.1177232.

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22

Sirindil, Abdullah, Raphael Kobold, Frédéric Mompiou, et al. "Atomic scale analyses of {\bb Z}-module defects in an NiZr alloy." Acta Crystallographica Section A Foundations and Advances 74, no. 6 (2018): 647–58. http://dx.doi.org/10.1107/s2053273318011439.

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Some specific structures of intermetallic alloys, like approximants of quasicrystals, have their unit cells and most of their atoms located on a periodic fraction of the nodes of a unique {\bb Z}-module [a set of the irrational projections of the nodes of a (N > 3-dimensional) lattice]. Those hidden internal symmetries generate possible new kinds of defects like coherent twins, translation defects and so-called module dislocations that have already been discussed elsewhere [Quiquandon et al. (2016). Acta Cryst. A72, 55–61; Sirindil et al. (2017). Acta Cryst. A73, 427–437]. Presented here ar
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23

Sciammarella, Cesar A., Federico M. Sciammarella, and Luciano Lamberti. "Determination of Displacement Fields at the Sub-Nanometric Scale." Materials 12, no. 11 (2019): 1804. http://dx.doi.org/10.3390/ma12111804.

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Macroscopic behavior of materials depends on interactions of atoms and molecules at nanometer/sub-nanometer scale. Experimental mechanics (EM) can be used for assessing relationships between the macro world and the atomic realm. Theoretical models developed at nanometric and sub-nanometric scales may be verified using EM techniques with the final goal of deriving comprehensive but manageable models. Recently, the authors have carried out studies on EM determination of displacements and their derivatives at the macro and microscopic scales. Here, these techniques were applied to the analysis of
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24

Launey, K. D., J. P. Draayer, T. Dytrych, G. H. Sun, and S. H. Dong. "Approximate symmetries in atomic nuclei from a large-scale shell-model perspective." International Journal of Modern Physics E 24, no. 05 (2015): 1530005. http://dx.doi.org/10.1142/s0218301315300052.

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In this paper, we review recent developments that aim to achieve further understanding of the structure of atomic nuclei, by capitalizing on exact symmetries as well as approximate symmetries found to dominate low-lying nuclear states. The findings confirm the essential role played by the Sp(3, ℝ) symplectic symmetry to inform the interaction and the relevant model spaces in nuclear modeling. The significance of the Sp(3, ℝ) symmetry for a description of a quantum system of strongly interacting particles naturally emerges from the physical relevance of its generators, which directly relate to
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25

Imyanitov, Naum S. "Periodic law: new formulation and equation description." Pure and Applied Chemistry 91, no. 12 (2019): 2007–21. http://dx.doi.org/10.1515/pac-2019-0802.

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Abstract The atomic weight, nuclear charge, electron configuration of an atom and the total number of i-electrons in an atom belonging to i-block (i = s, or p, or d, or f) are considered as the fundamental characteristics of an element (atom). Only in the latter case, the true periodicity is achieved: the repetitions occur at regular intervals. The total number of i-electrons in an atom belonging to i-block is used as the new basis for the description of the periodicity. This made possible to propose a new formulation of the Periodic law and to describe the Periodic law by an equation. The equ
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26

Nahar, Sultana N. "Atomic Processes in Planetary Nebulae." Symposium - International Astronomical Union 209 (2003): 325–34. http://dx.doi.org/10.1017/s0074180900208942.

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A hot central star illuminating the surrounding ionized H II region usually produces very rich atomic spectra resulting from basic atomic processes: photoionization, electron-ion recombination, bound-bound radiative transitions, and collisional excitation of ions. Precise diagnostics of nebular spectra depend on accurate atomic parameters for these processes. Latest developments in theoretical computations are described, especially under two international collaborations known as the Opacity Project (OP) and the Iron Project (IP), that have yielded accurate and large-scale data for photoionizat
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27

Szefer, G., and D. Jasińska. "Modeling of strains and stresses of material nanostructures." Bulletin of the Polish Academy of Sciences: Technical Sciences 57, no. 1 (2009): 41–46. http://dx.doi.org/10.2478/v10175-010-0103-6.

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Modeling of strains and stresses of material nanostructuresStress and deformation analysis of materials and devices at the nanoscale level are topics of intense research in materials science and mechanics. In these investigations two approaches are observed. First, natural for the atomistic scale description is based on quantum and molecular mechanics. Second, characteristic for the macroscale continuum model description, is modified by constitutive laws taking atomic interactions into account. In the present paper both approaches are presented. For a discrete system of material points (atoms,
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28

Pletikapić, Galja, and Nadica Ivošević DeNardis. "Application of surface analytical methods for hazardous situation in the Adriatic Sea: monitoring of organic matter dynamics and oil pollution." Natural Hazards and Earth System Sciences 17, no. 1 (2017): 31–44. http://dx.doi.org/10.5194/nhess-17-31-2017.

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Abstract. Surface analytical methods are applied to examine the environmental status of seawaters. The present overview emphasizes advantages of combining surface analytical methods, applied to a hazardous situation in the Adriatic Sea, such as monitoring of the first aggregation phases of dissolved organic matter in order to potentially predict the massive mucilage formation and testing of oil spill cleanup. Such an approach, based on fast and direct characterization of organic matter and its high-resolution visualization, sets a continuous-scale description of organic matter from micro- to n
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29

Schmidt, Alexander A., Yuri V. Trushin, K. L. Safonov, et al. "Multi-Scale Simulation of MBE-Grown SiC/Si Nanostructures." Materials Science Forum 527-529 (October 2006): 315–18. http://dx.doi.org/10.4028/www.scientific.net/msf.527-529.315.

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The main obstacle for the implementation of numerical simulation for the prediction of the epitaxial growth is the variety of physical processes with considerable differences in time and spatial scales taking place during epitaxy: deposition of atoms, surface and bulk diffusion, nucleation of two-dimensional and three-dimensional clusters, etc. Thus, it is not possible to describe all of them in the framework of a single physical model. In this work there was developed a multi-scale simulation method for molecular beam epitaxy (MBE) of silicon carbide nanostructures on silicon. Three numerical
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30

Kalinin, Sergei V., Ondrej Dyck, Stephen Jesse, and Maxim Ziatdinov. "Exploring order parameters and dynamic processes in disordered systems via variational autoencoders." Science Advances 7, no. 17 (2021): eabd5084. http://dx.doi.org/10.1126/sciadv.abd5084.

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We suggest and implement an approach for the bottom-up description of systems undergoing large-scale structural changes and chemical transformations from dynamic atomically resolved imaging data, where only partial or uncertain data on atomic positions are available. This approach is predicated on the synergy of two concepts, the parsimony of physical descriptors and general rotational invariance of noncrystalline solids, and is implemented using a rotationally invariant extension of the variational autoencoder applied to semantically segmented atom-resolved data seeking the most effective red
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31

Bulou, Hervé, Christine Goyhenex, and Carlo Massobrio. "Diffusion in Materials by Atomic-Scale Modeling: Exploiting the Predictive Power of Classical and First-Principles Molecular Dynamics." Defect and Diffusion Forum 297-301 (April 2010): 244–53. http://dx.doi.org/10.4028/www.scientific.net/ddf.297-301.244.

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This paper highlights the role played by diffusion processes to achieve a better characterization of structure and dynamics in atomic-scale studies of materials. Two classes of examples are presented. In the first, we take advantage of diffusion coefficients to assess the performances of different exchange-correlation functionals employed within the framework of density functional theory. By calculating the diffusion coefficients one is able to make a choice on the functional best suited to describe a prototypical disordered system, liquid GeSe2. In the second class of examples, we rely on cla
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32

Hsu, Hsiang Chen, and Li Ming Chu. "Nanotribology Properties and Microscopic Interfacial Frictional Behavior Studied by Atomic Force Microscopy." Advanced Materials Research 230-232 (May 2011): 639–43. http://dx.doi.org/10.4028/www.scientific.net/amr.230-232.639.

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This paper deals with the description of a method for the measurement of the nanotribology properties and microscopic interfacial frictional behavior with Atomic Force Microscopy (AFM). AFM force-displacement curve is utilized to determine the nanotribology properties. The interfacial coefficient of frictional force can be derived from a serial of calculations. A well-defined contact area is measured to study the frictional force and friction stress. The roughness of contact surface influences the contact between friction and surface forces. The study of roughness parameters corresponds to eva
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33

Scherer, Michael M., Stefan Floerchinger, and Holger Gies. "Functional renormalization for the Bardeen–Cooper–Schrieffer to Bose–Einstein condensation crossover." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 369, no. 1946 (2011): 2779–99. http://dx.doi.org/10.1098/rsta.2011.0072.

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We review the functional renormalization group (RG) approach to the Bardeen–Cooper–Schrieffer to Bose–Einstein condensation (BCS–BEC) crossover for an ultracold gas of fermionic atoms. Formulated in terms of a scale-dependent effective action, the functional RG interpolates continuously between the atomic or molecular microphysics and the macroscopic physics on large length scales. We concentrate on the discussion of the phase diagram as a function of the scattering length and the temperature, which is a paradigm example for the non-perturbative power of the functional RG. A systematic derivat
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34

Evans, Paul G., and Simon J. L. Billinge. "Advances in Scattering Probes for Materials." MRS Bulletin 35, no. 7 (2010): 495–503. http://dx.doi.org/10.1557/mrs2010.598.

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AbstractRecent advances in x-ray and neutron sources, optics, and scattering methods are heralding a new age in the study of the structure and properties of complex materials. By providing unprecedented resolution in real space, reciprocal space, and time, new techniques address materials characterization challenges beyond anything possible before, at length scales ranging from the atomic scale to the mesoscale, and at times as short as femtoseconds. The high degree of coherence of third-generation synchrotron sources permits a new level of precision in the quantitative description and analysi
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35

Woznica, Natalia, Lukasz Hawelek, Henry E. Fischer, Ivan Bobrinetskiy, and Andrzej Burian. "The atomic scale structure of graphene powder studied by neutron and X-ray diffraction." Journal of Applied Crystallography 48, no. 5 (2015): 1429–36. http://dx.doi.org/10.1107/s1600576715014053.

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The structure of graphene obtained by chemical exfoliation of graphiteviathe oxidation/reduction procedure has been determined using wide-angle scattering of neutrons and X-rays combined with computer simulations based on classical molecular dynamics (MD). A comparison of results obtained from wide-angle neutron scattering (WANS) with the D4 neutron diffractometer dedicated for liquids and amorphous materials (Institute Laue–Langevin in Grenoble) and from wide-angle X-ray scattering (WAXS) with the laboratory Rigaku-Denki D/MAX RAPID II diffractometer has shown that both techniques provide dat
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36

López-Cepero, José M., Sheldon M. Wiederhorn, António Ramirez de Arellano-López, and Julian Martínez-Fernández. "AFM Study of Typical Fracture Surfaces in Room-Temperature Fracture of Sapphire." Key Engineering Materials 409 (March 2009): 113–22. http://dx.doi.org/10.4028/www.scientific.net/kem.409.113.

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Rhombohedral r-plane fracture surfaces in sapphire are analyzed by optical microscopy and by atomic force microscopy. Features of special interest include steps, lines and angles on the surface that appear to have crystallographic origins. A classification and description of these features is given over a scale ranging from hundreds of micrometers to tens of nanometers. Preferential directions in the surface are identified and related to the crystalline orientation of the sample; an attempt is made to identify the underlying phenomenology behind the appearance of each kind of feature.
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37

Haase, Kristina, and Andrew E. Pelling. "Investigating cell mechanics with atomic force microscopy." Journal of The Royal Society Interface 12, no. 104 (2015): 20140970. http://dx.doi.org/10.1098/rsif.2014.0970.

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Transmission of mechanical force is crucial for normal cell development and functioning. However, the process of mechanotransduction cannot be studied in isolation from cell mechanics. Thus, in order to understand how cells ‘feel’, we must first understand how they deform and recover from physical perturbations. Owing to its versatility, atomic force microscopy (AFM) has become a popular tool to study intrinsic cellular mechanical properties. Used to directly manipulate and examine whole and subcellular reactions, AFM allows for top-down and reconstitutive approaches to mechanical characteriza
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38

Yahalom, Asher. "Quantum Retarded Field Engine." Symmetry 16, no. 9 (2024): 1109. http://dx.doi.org/10.3390/sym16091109.

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Recent efforts to conceptually design a technologically meaningful electromagnetic retarded engine indicated that this can only be done using the immense charge and current densities which exist in the atomic scale. However, this scale cannot be described by Newtonian physics, and only a quantum description will suffice to describe the dynamics of an electron on this scale properly. Here we study the retarded field quantum engine and highlight the differences between the quantum and the classical retarded engines. It is emphasized that the constituents of the retarded engine studied in the cur
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39

B., M. Misra. "Development of membrane technology in BARC." Journal of Indian Chemical Society Vol. 80, Apr 2003 (2003): 327–34. https://doi.org/10.5281/zenodo.5839599.

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Desalination Division, Bhabha Atomic Research Centre (BARC), Mumbai-400 085, India <em>E-mail :</em> bmmisra@magnum.barc.ernet.in&nbsp; &nbsp; &nbsp; &nbsp;Fax: 91-22-25505151 <em>Manuscript received 20 September 2002</em> BARC has been engaged in research and development work on pressure-driven membrane technology from laboratory to pilot plant scale and its commercial scale deployment, for sea and brackish water desalination into potable water, effluent water treatment and water reuse and in various industrial separations including docontamination of radioactive liquid effluents for their sa
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40

Pennycook, S. J., G. Duscher, R. Buczko, and S. T. Pantelides. "The Si/SiO2 Interface: Atomic Structures, Composition, Strain and Energetics." Microscopy and Microanalysis 7, S2 (2001): 768–69. http://dx.doi.org/10.1017/s1431927600029913.

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A number of recent studies of grain boundaries and heterophase interfaces have demonstrated the power of combining Z-contrast STEM imaging, EELS and first-principles theoretical modeling to give an essentially complete atomic scale description of structure, bonding and energetics. Impurity sites and valence can be determined experimentally and configurations determined through calculations.Here we present an investigation of the Si/SiO2 interface. The Z-contrast image in Fig. la, taken with the VG Microscopes HB603U STEM, shows that the atomic structure of Si is maintained up to the last layer
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Pennycook, S. J., G. Duscher, R. Buczko, and S. T. Pantelides. "The Si/SiO2 Interface: Atomic Structures, Composition, Strain And Energetics." Microscopy and Microanalysis 5, S2 (1999): 122–23. http://dx.doi.org/10.1017/s1431927600013933.

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A number of recent studies of grain boundaries and heterophase interfaces have demonstrated the power of combining Z-contrast STEM imaging, EELS and first-principles theoretical modeling to give an essentially complete atomic scale description of structure, bonding and energetics. Impurity sites and valence can be determined experimentally and configurations determined through calculations.Here we present an investigation of the Si/SiO2 interface. The Z-contrast image in Fig. la, taken with the VG Microscopes HB603U STEM, shows that the atomic structure of Si is maintained up to the last layer
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42

Kaduk, James. "Everything’s a Sample: Characterizing Everyday Materials using X-ray Powder Diffraction." Structural Dynamics 12, no. 2_Supplement (2025): A7. https://doi.org/10.1063/4.0000316.

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We can learn something scientifically interesting about literally everything around us by examining it in a powder diffractometer. Comparing a macroscopic understanding of a material with the atomic-scale description proves to be a good way of generating excitement about our science among young people and the general public. I plan to tell stories (case studies) about what can be learned by examining several classes of everyday materials: rocks (including slate and other flooring), water solids, rust and crud (including snow dirt), teeth and fillings, food (sugar, chocolate sandwich cookies, p
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43

Hayami, Satoru. "Magnetic Toroidal Monopole in a Single-Site System." Magnetism 5, no. 3 (2025): 15. https://doi.org/10.3390/magnetism5030015.

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A magnetic toroidal monopole, which characterizes time-reversal-odd polar-charge quantity, manifests itself not only in antiferromagnetism but also in time-reversal switching physical responses. We theoretically investigate an atomic-scale description of the magnetic toroidal monopole based on multipole representation theory, which consists of four types of multipoles. We show that the magnetic toroidal monopole degree of freedom is activated as the off-diagonal imaginary hybridization between the single-site orbitals with the same orbital angular momentum but different principal quantum numbe
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44

Szeląg, Agata, Katarzyna Baruch-Mazur, Krzysztof Brawata, Bartosz Przysucha, and Dominik Mleczko. "Validation of a 1:8 Scale Measurement Stand for Testing Airborne Sound Insulation." Sensors 21, no. 19 (2021): 6663. http://dx.doi.org/10.3390/s21196663.

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This paper contains a detailed description of the design and validation of a measurement stand for testing the airborne sound insulation of specimens made at a small scale. The stand is comprised of two coupled reverberation rooms in which the geometry represents the full-size reverberation rooms used at the AGH University of Science and Technology at a 1:8 scale. The paper proves that both the scaled measurement stand and the testing methodology conform to the ISO 10140 standards, and that the obtained measurement uncertainty does not exceed the maximum values specified in ISO 12999-1. Moreov
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45

Carlini, Roger D., Willem T. H. van Oers, Mark L. Pitt, and Gregory R. Smith. "Determination of the Proton's Weak Charge and Its Constraints on the Standard Model." Annual Review of Nuclear and Particle Science 69, no. 1 (2019): 191–217. http://dx.doi.org/10.1146/annurev-nucl-101918-023633.

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This article discusses some of the history of parity-violation experiments that culminated in the Qweak experiment, which provided the first determination of the proton's weak charge [Formula: see text]. The guiding principles necessary to the success of that experiment are outlined, followed by a brief description of the Qweak experiment. Several consistent methods used to determine [Formula: see text] from the asymmetry measured in the Qweak experiment are explained in detail. The weak mixing angle sin2θw determined from [Formula: see text] is compared with results from other experiments. A
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46

van Spengen, W. Merlijn, Viviane Turq, and Joost W. M. Frenken. "The description of friction of silicon MEMS with surface roughness: virtues and limitations of a stochastic Prandtl–Tomlinson model and the simulation of vibration-induced friction reduction." Beilstein Journal of Nanotechnology 1 (December 22, 2010): 163–71. http://dx.doi.org/10.3762/bjnano.1.20.

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We have replaced the periodic Prandtl–Tomlinson model with an atomic-scale friction model with a random roughness term describing the surface roughness of micro-electromechanical systems (MEMS) devices with sliding surfaces. This new model is shown to exhibit the same features as previously reported experimental MEMS friction loop data. The correlation function of the surface roughness is shown to play a critical role in the modelling. It is experimentally obtained by probing the sidewall surfaces of a MEMS device flipped upright in on-chip hinges with an AFM (atomic force microscope). The add
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47

Frandsen, Benjamin A., and Simon J. L. Billinge. "Magnetic structure determination from the magnetic pair distribution function (mPDF): ground state of MnO." Acta Crystallographica Section A Foundations and Advances 71, no. 3 (2015): 325–34. http://dx.doi.org/10.1107/s205327331500306x.

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An experimental determination of the magnetic pair distribution function (mPDF) defined in an earlier paper [Frandsenet al.(2014).Acta Cryst.A70, 3–11] is presented for the first time. The mPDF was determined from neutron powder diffraction data from a reactor and a neutron time-of-flight total scattering source on a powder sample of the antiferromagnetic oxide MnO. A description of the data treatment that allowed the measured mPDF to be extracted and then modelled is provided and utilized to investigate the low-temperature structure of MnO. Atomic and magnetic co-refinements support the scena
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48

Dal Sasso, Gregorio, Maria Chiara Dalconi, Giorgio Ferrari, et al. "An Atomistic Model Describing the Structure and Morphology of Cu-Doped C-S-H Hardening Accelerator Nanoparticles." Nanomaterials 12, no. 3 (2022): 342. http://dx.doi.org/10.3390/nano12030342.

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Calcium silicate hydrate (C-S-H) is the main binding phase in Portland cement. The addition of C-S-H nanoparticles as nucleation seeds has successfully been used to accelerate the hydration process and the precipitation of binding phases either in conventional Portland cement or in alternative binders. Indeed, the modulation of the hydration kinetics during the early-stage dissolution-precipitation reactions, by acting on the nucleation and growth of binding phases, improves the early strength development. The fine-tuning of concrete properties in terms of compressive strength and durability b
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Abe, Hiroshi, Ryoji Fukushima, Michio Onji, et al. "Two-length scale description of hydrophobic room-temperature ionic liquid–alcohol systems." Journal of Molecular Liquids 215 (March 2016): 417–22. http://dx.doi.org/10.1016/j.molliq.2015.12.011.

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Truesdale, Victor W., and Jim Greenwood. "Latent disciplinal clashes concerning the batch dissolution of minerals, and their wider implications." Environmental Chemistry 15, no. 2 (2018): 113. http://dx.doi.org/10.1071/en17199.

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Environmental contextMineral dissolution kinetics are important to understand natural processes including those increasingly used to store waste carbon dioxide and highly radio-active nuclides, and those involved in the amelioration of climate change and sea-level rise. We highlight a mistake made in the fundamental science that has retarded progress in the field for over 40 years. Its removal suggests improved ways to approach dissolution studies. AbstractMineral dissolution kinetics are fundamental to biogeochemistry, and to the application of science to reduce the deleterious effects of hum
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