Novel computational probes of diffusive motion

Article Abstract:

Self-diffusion constants, D, and the atomic-level processes that produce them are investigated numerically for the binary-mixture Lennard-Jones (BMLJ) model and for liquid silica as described by the Van Beest-Kramer-Van Santen interaction model. The numerical simulations for the BMLJ case reveal an unusual temperature effect in contrast to the high-temperature behavior particles with high initial velocities experience disproportionate retardation in forward displacement.

Industrial sand, Silica & Silica Sand, Industrial Sand Mining, Analysis, Silica, Thermal properties, Diffusion, Diffusion (Physics), Mechanical properties, Silicon dioxide, Computational chemistry

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Flat-histogram dynamics and optimization in density of states simulations of fluids

Article Abstract:

The dynamics of flat-histogram Monte Carlo algorithms that determine the density of states as a function as a function of potential energy is analyzed. It is shown that the tunneling time, defined as the average number of steps required for the system to move between its low- and high-energy bounds, correlates uniquely with the entropy range of the energy window sampled, independent of system size and of the particular system investigated.

Usage, Molecular dynamics, Fluids, Monte Carlo method, Monte Carlo methods

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Incoherent quasi-elastic neutron scattering from fructose-water solutions

Article Abstract:

Quasi-elastic neutron scattering, binary solutions of water and fructose are studied from the dilute to concentrated regimes. The neutron scattering data based on the jump-diffusion model is consistent within a transition from continuous to hopping or jump diffusion at 29 wt percent fructose concentrations.

Water, Neutron scattering, Fructose

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