468 citations · 8.1k across the 126 of their papers we have counts for
5 papers · 1 filter
Computing the heat conductivity of fluids from density fluctuations
Bingqing Cheng, Daan Frenkel
Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK) method, have been extensively used to compute the thermal conductivity of liquids. However, the…
Numerical Evidence for Thermally Induced Monopoles
Peter Wirnsberger, Domagoj Fijan, Roger Adam Lightwood +3
Electrical charges are conserved. The same would be expected to hold for magnetic charges, yet magnetic monopoles have never been observed. It is therefore surprising that the laws…
Non-equilibrium simulations of thermally induced electric fields in water
Peter Wirnsberger, Domagoj Fijan, Anđela Šarić +3
Using non-equilibrium molecular dynamics simulations, it has been recently demonstrated that water molecules align in response to an imposed temperature gradient, resulting in an e…
An enhanced version of the heat exchange algorithm with excellent energy conservation properties
P. Wirnsberger, D. Frenkel, C. Dellago
We propose a new algorithm for non-equilibrium molecular dynamics simulations of thermal gradients. The algorithm is an extension of the heat exchange algorithm developed by Hafskj…
Visualizing Basins of Attraction for Different Minimization Algorithms
Daniel Asenjo, Jacob D. Stevenson, David J. Wales +1
We report a study of the basins of attraction for potential energy minima defined by different minimisation algorithms for an atomic system. We find that whereas some minimisation…