Πλοήγηση ανά Θέμα "LENNARD-JONES"
Αποτελέσματα 1-2 από 2
-
Bayesian uncertainty quantification and propagation in molecular dynamics simulations: A high performance computing framework
(2012)We present a Bayesian probabilistic framework for quantifying and propagating the uncertainties in the parameters of force fields employed in molecular dynamics (MD) simulations. We propose a highly parallel implementation ... -
How wall properties control diffusion in grooved nanochannels: a molecular dynamics study
(2013)The effect of a geometrically-rough wall, amplified by its degree of wettability and stiffness on diffusion coefficient in cases of fluid flow in nanochannels is studied by non-equilibrium molecular dynamics. Diffusion ...