Results 1 to 10 of about 2,903,061 (286)
Simulation of kinematic Kikuchi diffraction patterns from atomistic structures
MethodsX, 2018 One of the limitations of atomistic simulations is that many of the computational tools used to extract structural information from atomic trajectories provide metrics that are not directly compatible with experiments for validation.
Adam D. Herron +4 more
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Metals, 2023 Up till now, there have been extremely contradictory opinions and inadequate results concerning surface segregation in binary platinum–palladium (Pt–Pd) nanoparticles, including the problems regarding segregating components, as well as the size and ...
Vladimir Samsonov +5 more
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Challenges and opportunities in atomistic simulations of glasses: a review
Comptes Rendus. Géoscience, 2022 Atomistic modeling and simulations have been pivotal in our understanding of the glassy state. Indeed, atomistic modeling offers direct access to the structure and dynamics of atoms in glasses—which is typically hidden from conventional experiments ...
Liu, Han +7 more
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Atomistic Simulations of Bicelle Mixtures [PDF]
Biophysical Journal, 2010 Mixtures of long- and short-tail phosphatidylcholine lipids are known to self-assemble into a variety of aggregates combining flat bilayerlike and curved micellelike features, commonly called bicelles. Atomistic simulations of bilayer ribbons and perforated bilayers containing dimyristoylphosphatidylcholine (DMPC, di-C(14) tails) and ...
Jiang, Yong, Wang, Hao, Kindt, James T.
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Atomistic simulations of nanotube fracture [PDF]
Physical Review B, 2002 12 pages, PDF, submitted to Phy.
Belytschko, T +3 more
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Atomistic Simulation of Creep in a Nanocrystal [PDF]
Physical Review Letters, 2010 We describe a method to simulate on macroscopic time scales the stress relaxation in an atomistic nanocrystal model under an imposed strain. Using a metadynamics algorithm for transition state pathway sampling we follow the full evolution of a classical anelastic relaxation event, with relaxation times governed by the nanoscale microstructure ...
Lau, Timothy T. +2 more
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Combined application of atomistic and thermodynamic simulations to investigation of size dependence of the melting temperature of metal nanoparticles [PDF]
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2017 An approach to simulation of the nanoparticle melting is discussed which combines thermodynamic and atomistic (molecular dynamics) simulation of objects under consideration.
V.M. Samsonov +3 more
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First-Principles Simulation—Nano-Theory
Crystals, 2021 First-principles (or ab initio) simulation is one of the most significant theoretical approaches to study and model systems at the atomistic level [...]
Paolo Restuccia
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ELECTRODE: An electrochemistry package for atomistic simulations
The Journal of Chemical Physics, 2022 Constant potential methods (CPMs) enable computationally efficient simulations of the solid–liquid interface at conducting electrodes in molecular dynamics. They have been successfully used, for example, to realistically model the behavior of ionic liquids or water-in-salt electrolytes in supercapacitors and batteries.
Ludwig J. V. Ahrens-Iwers +3 more
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Journal of Chemistry, 2023 Samples of the Nd5−xTbxMo3O16+δ series were obtained by solid-state synthesis from metal oxides at 1050°C. The formation of solid solutions based on cubic and monoclinic phases and a two-phase region between them was observed in the Nd5−xTbxMo3O16+δ ...
Konstantin A. Chebyshev +3 more
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