134 citations · 472 across the 10 of their papers we have counts for
6 papers · 1 filter
A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals
Aleks Reinhardt, Pin Yu Chew, Bingqing Cheng
Computing the solubility of crystals in a solvent using atomistic simulations is notoriously challenging due to the complexities and convergence issues associated with free-energy…
Quantum-mechanical exploration of the phase diagram of water
Aleks Reinhardt, Bingqing Cheng
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a…
Phase behaviour of empirical potentials of titanium dioxide
Aleks Reinhardt
In recent years, several relatively similar empirical models of titanium dioxide have been proposed as reparameterisations of the potential of Matsui and Akaogi, with the Buckingha…
Microscopic analysis of thermo-orientation in systems of off-centre Lennard-Jones particles
Robert L. Jack, Peter Wirnsberger, Aleks Reinhardt
When fluids of anisotropic molecules are placed in temperature gradients, the molecules may align themselves along the gradient: this is called thermo-orientation. We discuss the t…
Theoretical prediction of thermal polarisation
Peter Wirnsberger, Christoph Dellago, Daan Frenkel +1
We present a mean-field theory to explain the thermo-orientation effect in an off-centre Stockmayer fluid. This effect is the underlying cause of thermally induced polarisation and…
Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water
Aleks Reinhardt, Jonathan P. K. Doye, Eva G. Noya +1
We present a local order parameter based on the standard Steinhardt-Ten Wolde approach that is capable both of tracking and of driving homogeneous ice nucleation in simulations of…