Search results for "computer simulation of liquid structure"

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New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica

2008

A fitting scheme is proposed to obtain effective potentials from Car-Parrinello molecular dynamics (CPMD) simulations. It is used to parameterize a new pair potential for silica. MD simulations with this new potential are done to determine structural and dynamic properties and to compare these properties to those obtained from CPMD and a MD simulation using the so-called BKS potential. The new potential reproduces accurately the liquid structure generated by the CPMD trajectories, the experimental activation energies for the self-diffusion constants and the experimental density of amorphous silica. Also lattice parameters and elastic constants of alpha-quartz are well-reproduced, showing th…

Car–Parrinello molecular dynamicsMaterials sciencemolecular dynamics calculations (Car-Parrinello) and other numerical simulationsTransferabilityGeneral Physics and AstronomyFOS: Physical sciences02 engineering and technologyglasses01 natural sciencesMolecular physicsMolecular dynamicsLattice (order)0103 physical sciences[PHYS.COND.CM-DS-NN]Physics [physics]/Condensed Matter [cond-mat]/Disordered Systems and Neural Networks [cond-mat.dis-nn]010306 general physicsdensity functional theoryCondensed Matter - Materials Sciencegradient and other correctionsMaterials Science (cond-mat.mtrl-sci)Disordered Systems and Neural Networks (cond-mat.dis-nn)computer simulation of liquid structureCondensed Matter - Disordered Systems and Neural Networks021001 nanoscience & nanotechnologylocal density approximation[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]Amorphous silica0210 nano-technologyPair potential
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Effects of confinement and external fields on structure and transport in colloidal dispersions in reduced dimensionality

2012

In this work, we focus on low-dimensional colloidal model systems, via simulation studies and also some complementary experiments, in order to elucidate the interplay between phase behavior, geometric structures and transport properties. In particular, we try to investigate the (nonlinear!) response of these very soft colloidal systems to various perturbations: uniform and uniaxial pressure, laser fields, shear due to moving boundaries and randomly quenched disorder.We study ordering phenomena on surfaces or in monolayers by Monte Carlo computer simulations of binary hard-disk mixtures, the influence of a substrate being modeled by an external potential. Weak external fields allow a control…

Models MolecularPhase transitionCondensed matter physicsChemistryMicrofluidicsMonte Carlo methodHard spherespacs:82.70.Dd; 05.40.Jc; 01.20.JaComputer simulation of liquid structureCondensed Matter PhysicsPhase TransitionLattice constantComplementary experimentsddc:540Brownian dynamicsCoulombGeneral Materials Scienceddc:530ColloidsBrownian motionMonte Carlo MethodBrownian motionMechanical Phenomena
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