Martin Lísal

TL;DR: An alternative polymer model to capture entanglements within the dissipative particle dynamics (DPD) framework is developed by using simplified bond-bond repulsive interactions to prevent bond crossings, and a segmental repulsive potential (SRP) is applied that is a function of the distance between the midpoints of the segments, rather than the minimum distance between segments.

TL;DR: A novel scaling procedure for λ is proposed, which can be used for both nonpolarizable and polarizable models of aqueous electrolyte systems, and is readily extended to involve other solvents, multiple electrolytes, and species complexation reactions.

TL;DR: The reaction ensemble Monte Carlo method (RxMC) as discussed by the authors has been applied to predict the equilibrium behavior of chemically reacting systems in highly non-ideal environments, including solvation, nanoporous materials, catalyst design, combustion and propulsion science, shock physics and many more.

TL;DR: In this paper, the structural and thermodynamic properties at a pressure of 1 atm over the temperature range (−25°C,+75°C) and the vapor-liquid coexistence have been determined.

TL;DR: It is found that, in OEMC simulations, each ionic force-field model is characterized by a limiting value of the total solution chemical potential and a corresponding aqueous concentration, and for higher values of the imposed chemical potential, the solid phase in the simulation grows in size without limit.