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NEW OPPORTUNITIES FOR HIGH-PERFORMANCE SIMULATIONS OF NANOSYSTEM USING METROPOLIS SOFTWARE
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2021 The architecture and software Metropolis for computer simulation by the Monte Carlo method, as well as its modifications, are described. The tight-binding potential that does not exclude the possibility of using other modifications of many-body ...
D.N. Sokolov +4 more
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Modeling the Dynamics of Molecular Films by Monte Carlo Simulation [PDF]
Physica Scripta, 1991 The spreading characteristics of a fluid on an attractive solid substrate are studied using standard vertical but especially horizontal Solid On Solid models. In case of the horizontal Solid On Solid model the wetting dynamics is investigated both with the Langevin theory and Monte Carlo simulations.
Kimmo Kaski +3 more
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Scenarios of structure formation in four-component nanoparticles: atomistic simulation
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023 Scenarios of structure formation in four-component nanoparticles are considered. The objects of study were Au-Cu-Pd-Pt nanoparticles containing N = 400, 800, 1200, 1600, 2000, 4000 atoms of the stoichiometric composition Au3CuPd12Pt4.
A.Yu. Kolosov +5 more
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Molecules, 2022 The oxidation/weathering of molybdenite (MoS2) is too slow to be monitored, even under pure oxygen and high temperatures, while it proceeds rapidly through humid air.
Ruilin Wang +5 more
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Case report: A novel CACNA1S mutation associated with hypokalemic periodic paralysis
Frontiers in Neurology, 2023 BackgroundHypokalemic periodic paralysis (HypoKPP) is a rare neuromuscular genetic disorder causing recurrent episodes of flaccid paralysis. Most cases are associated with CACNA1S mutation, causing defect of calcium channel and subsequent impairment of ...
Evgenii P. Nuzhnyi +6 more
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Factorization in molecular modeling and belief propagation algorithms
Mathematical Biosciences and Engineering, 2023 Factorization reduces computational complexity, and is therefore an important tool in statistical machine learning of high dimensional systems. Conventional molecular modeling, including molecular dynamics and Monte Carlo simulations of molecular systems,
Bochuan Du , Pu Tian
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Using Monte Carlo to Simulate Complex Polymer Systems: Recent Progress and Outlook
Frontiers in Physics, 2021 Metropolis Monte Carlo has been employed with remarkable success over the years to simulate the dense phases of polymer systems. Owing, in particular, to the freedom it provides to accelerate sampling in phase space through the clever design and proper ...
Vlasis G. Mavrantzas +2 more
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Nucleation pathways in barium silicate glasses
Scientific Reports, 2021 Nucleation is generally viewed as a structural fluctuation that passes a critical size to eventually become a stable emerging new phase. However, this concept leaves out many details, such as changes in cluster composition and competing pathways to the ...
Matthew E. McKenzie +7 more
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Langmuir, 2019 The interactions of calcium silicate hydrates with water are at the heart of critical features of cement-based material behavior such as drying and autogenous shrinkage, hysteresis, creep, and thermal expansion.
Tulio Honorio
semanticscholar +1 more source
Theoretical study of copper corrosion prevention by terpenoid green inhibitors of thymol, carvacrol, and thymohydroquinone [PDF]
E3S Web of ConferencesElectronic parameters have been used to predict the corrosion inhibition performance of the green inhibitors of thymol, carvacrol, and thymohydroquinone against copper. Molecular modeling was carried out at the density functional and ab initio levels and
Hadisaputra Saprizal +3 more
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