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A systematic development of a polarizable potential of water.
Based on extensive studies of existing potentials we propose a new molecular model for water. The new model is rigid and contains three Gaussian charges. Contrary to other models, all charges takeExpand
A new polarizable force field for alkali and halide ions.
We developed transferable potentials for alkali and halide ions which are consistent with our recent model of water [P. T. Kiss and A. Baranyai, J. Chem. Phys. 138, 204507 (2013)]. Following theExpand
Steady state simulation of planar elongation flow by nonequilibrium molecular dynamics
We present a novel method for performing steady state nonequilibrium molecular dynamics simulation of planar elongation flow based on the studies of Kraynik and Reinelt [Int. J. Multiphase Flow 18,Expand
On the configurational temperature of simple fluids
Using the formalism of liquid-state statistical mechanics, we study the properties of the recently derived configurational temperature [H. H. Rough, Phys. Rev. Lett. 78, 772 (1997)]. We show that theExpand
Surface properties of the polarizable Baranyai-Kiss water model.
The water surface properties using the Baranyai-Kiss (BK) model [A. Baranyai and P. T. Kiss, J. Chem. Phys. 133, 144109 (2010)] are studied by molecular dynamics simulation, and compared to popularExpand
Anomalous properties of water predicted by the BK3 model
Recently, we proposed a new model for water [P. T. Kiss and A. Baranyai, J. Chem. Phys. 138, 204507 (2013)]. We presented a detailed description of the development of this classical, polarizableExpand
On the Molecular Dynamics Algorithm for Gibbs Ensemble Simulation
Abstract A molecular dynamics version of the Gibbs ensemble simulation is presented. The mechanical and thermal balance between the two parts of the system are expressed by the usual Hoover-type ofExpand
Comparison of reverse Monte Carlo algorithm variants via the accuracy of their three-particle correlation functions and configurational temperatures
Configurations obtained by reverse Monte Carlo algorithm variants on a one-component Lennard-Jones fluid were compared by analysing properties calculated from the three-particle correlationExpand
Self-diffusion in strongly driven flows: A non-equilibrium molecular dynamics study
The self-diffusion of simple liquids is studied in the presence of strong shear-free flow fields. At the state point of the system the shape of the velocity autocorrelation function is markedlyExpand