Results 31 to 40 of about 9,251,104 (264)
Molecular Modelling of Ionic Liquids: Situations When Charge Scaling Seems Insufficient
Molecules, 2023 Charge scaling as an effective solution to the experiment–computation disagreement in molecular modelling of ionic liquids (ILs) could bring the computational results close to the experimental reference for various thermodynamic properties.
Zhaoxi Sun +8 more
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Adsorption of CO2, N2, CH4, and their mixtures on silicalite: A critical evaluation of force fields [PDF]
Chemical Industry and Chemical Engineering Quarterly, 2020 The use of molecular simulation has been growing in the field of engineering, fueled not just by the advances in computational power but also on the availability of reliable software.
Arvelos Sarah +3 more
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Frontiers in Computational Neuroscience, 2014 We propose a mini-max feedback control (MMFC) model as a robust approach to human motor control under conditions of uncertain dynamics, such as structural uncertainty. The MMFC model is an expansion of the optimal feedback control (OFC) model.
Yuki eUeyama
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Condensed Matter Physics, 2023 The applicability of the three steps systematic parametrization procedure (3SSPP) to develop a force field for primary amines was evaluated in the present work.
H. Espinosa-Jiménez +2 more
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Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks
Nanomaterials, 2022 Metal–organic frameworks (MOFs) are a highly versatile group of porous materials suitable for a broad range of applications, which often crucially depend on the MOFs’ heat transport properties.
Sandro Wieser +4 more
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Energies, 2017 To study the microscopic thermal aging mechanism of insulating paper cellulose through molecular dynamics simulation, it is important to select suitable DP (Degree of Polymerization) and force field for the cellulose model to shorten the simulation time ...
Xiaobo Wang +4 more
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Development of docking programs for Lomonosov supercomputer
Journal of the Turkish Chemical Society, Section A: Chemistry, 2020 The initial step of the rational drug design pipeline extremely needs an increase in effectiveness. This can be done using molecular modeling: docking and molecular dynamics.
Vladimir SULIMOV +3 more
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Modelling a Propeller Using Force and Mass Rate Density Fields
Journal of Marine Science and Engineering, 2018 A method to replace a propeller by force and mass rate density fields has been developed. The force of the propeller on the flow is calculated using a boundary element method (BEM) program and used to generate the force and mass rate fields in a Reynolds-
David Hally
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Understanding the Surfaces and Crystal Growth of Pyrite FeS2 [PDF]
Materials Research, 2018 Pyrite is a common sulfide mineral, which has arisen early interest by its euhedral shape and by its metallic glow similar to gold. However, it is only in our century that we began to understand pyrite crystal growth, considering the thermodynamic and ...
Corinne Arrouvel, Jean-Guillaume Eon
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Life, 2020 Intrinsically Disordered Peptides and Proteins (IDPs) in solution can span a broad range of conformations that often are hard to characterize by both experimental and computational methods.
Davide Sala +4 more
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