S Pieprzyk

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The purely repulsive soft-sphere system, where the interaction potential is inversely proportional to the pair separation raised to the power n, is considered. The Laplace transform technique is used to derive its thermodynamic properties in terms of the potential energy and its density derivative obtained from molecular dynamics simulations. The derived(More)
A new pairwise Nosé-Hoover type thermostat for molecular dynamics (MD) simulations which is similar in construction to the pair-velocity thermostat of Allen and Schmid, [Mol. Simul. 33, 21 (2007)] (AS) but is based on the configurational thermostat is proposed and tested. Both thermostats generate the canonical velocity distribution, are Galilean invariant,(More)
Aspects of the second virial coefficient, b2, of the Mie m : n potential are investigated. The Boyle temperature, T0, is shown to decay monotonically with increasing m and n, while the maximum temperature, Tmax, exhibits a minimum at a value of m which increases as n increases. For the 2n : n special case T0 tends to zero and Tmax approaches the value of(More)
An accurate representation of the structural pair correlation functions of the hard sphere (HS) fluid up to the freezing density is proposed which combines the pole expression for the total correlation function h(r), the Ornstein-Zernike equation, and molecular dynamics (MD) computer simulation data. In the scheme, h(r) is expressed in terms of a set of(More)
Solute transport and intermixing in microfluidic devices is strongly dependent on diffusional processes. Brownian Dynamics simulations of pressure-driven flow of model microgel particles in microchannels have been carried out to explore these processes and the factors that influence them. The effects of a pH-field that induces a spatial dependence of(More)
The distribution function, W(F), of the magnitude of the net force, F, on particles in simple fluids is considered, which follows on from our previous publication [A. C. Brańka, D. M. Heyes, and G. Rickayzen, J. Chem. Phys. 135, 164507 (2011)] concerning the pair force, f, distribution function, P(f), which is expressible in terms of the radial distribution(More)
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