Coarse-grain molecular dynamics simulation framework to unravel the interactions of surfactants on silica surfaces for oil recovery [PDF]
, 2023 A coarse-grained molecular dynamics (CG-MD) framework, based on the MARTINI 3.0 model, was developed to characterise the interactions between surfactants and oil-silica substrates to resemble chemical enhanced oil recovery (EOR) processes.
Costa, Filipa M. +4 more
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Molecular Dynamics of Yukawa System using the Fast Multipole Method [PDF]
, 2001 In order to perform the large-scale molecular dynamics simulation of the Yukawa system, a mathematical expression for molecular dynamics using the fast multipole method is described. The model simulations are also performed to test the performance of our
Kishimoto, Tokunari +3 more
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Molecular Dynamics Simulation of Polymer-Metal Bonds [PDF]
, 2008 Molecular simulation is becoming a very powerful tool for studying dynamic phenomena in materials. The simulation yields information about interaction at length and time scales unattainable by experimental measurements and unpredictable by continuum ...
Achenie L. E. K. +7 more
core +2 more sources
Projected and Hidden Markov Models for calculating kinetics and metastable states of complex molecules [PDF]
, 2013 Markov state models (MSMs) have been successful in computing metastable states, slow relaxation timescales and associated structural changes, and stationary or kinetic experimental observables of complex molecules from large amounts of molecular dynamics
Noe, Frank +3 more
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Molecular Dynamics Simulation of Sympathetic Crystallization of Molecular Ions
, 2003 It is shown that the translational degrees of freedom of a large variety of molecules, from light diatomic to heavy organic ones, can be cooled sympathetically and brought to rest (crystallized) in a linear Paul trap.
A. Fioretti +31 more
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Molecular mode-coupling theory for supercooled liquids: Application to water
, 1999 We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition.
A. Latz +26 more
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Direct ab initio MD simulation of silver ion diffusion in chalcogenide glasses
, 2005 In this paper, we present new models of germanium selenide chalcogenide glasses heavily doped with silver. The models were readily obtained with ab initio molecular dynamics and their structure agrees closely with diffraction measurements.
Angell +19 more
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Replica-exchange molecular dynamics simulation for supercooled liquids [PDF]
, 2000 We investigate to what extend the replica-exchange Monte Carlo method is able to equilibrate a simple liquid in its supercooled state. We find that this method does indeed allow to generate accurately the canonical distribution function even at low ...
Kob, Walter, Yamamoto, Ryoichi
core +2 more sources
Molecular Dynamics Simulation of Vascular Network Formation
, 2009 Endothelial cells are responsible for the formation of the capillary blood vessel network. We describe a system of endothelial cells by means of two-dimensional molecular dynamics simulations of point-like particles.
Buttà, Paolo +3 more
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Molecular Dynamics Computer Simulation of the Dynamics of Supercooled Silica
, 1997 We present the results of a large scale computer simulation of supercooled silica. We find that at high temperatures the diffusion constants show a non-Arrhenius temperature dependence whereas at low temperature this dependence is also compatible with an
Angell C. A. +8 more
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