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82 papers · 1 filter
Accurate Estimation of Diffusion Coefficients and their Uncertainties from Computer Simulation
Andrew R. McCluskey, Samuel W. Coles, Benjamin J. Morgan
Self-diffusion coefficients, , are routinely estimated from molecular dynamics simulations by fitting a linear model to the observed mean-squared displacements (MSDs) of mobil…
Multilevel simulation of hard-sphere mixtures
Paul B. Rohrbach, Hideki Kobayashi, Robert Scheichl +2
We present a multilevel Monte Carlo simulation method for analysing multi-scale physical systems via a hierarchy of coarse-grained representations, to obtain numerically-exact resu…
Equilibrium phases and domain growth kinetics of calamitic liquid crystals
Nishant Birdi, Tom L. Underwood, Nigel B. Wilding +2
The anisotropic shape of calamitic LC particles results in distinct energy values when nematogens are placed side-by-side or end-to-end. The energy anisotropy governed by parameter…
Optimal power and efficiency of odd engines
Étienne Fodor, Anton Souslov
Odd materials feature antisymmetric response to perturbations. This anomalous property can stem from the nonequilibrium activity of their components, which is sustained by an exter…
Critical point for de-mixing of binary hard spheres
Hideki Kobayashi, Paul B. Rohrbach, Robert Scheichl +2
We use a two-level simulation method to analyse the critical point associated with demixing of binary hard sphere mixtures. The method exploits an accurate coarse-grained model wit…
Gaussian polymer chains in a harmonic potential: The path integral approach
G V Paradezhenko, C Gascoigne, N V Brilliantov
We study conformations of the Gaussian polymer chains in d-dimensional space in the presence of an external field with the harmonic potential. We apply a path integral approach to…