In this paper we examine theoretically the chiral discrimination of molecules with a single chiral center. We propose a definition of the chiral discrimination parameter A in terms of the difference between the second virial coefficient of pure enantiomers and their racemic mixture. This parameter enters in the equation of state of racemic mixtures and will determine their phase diagrams. We ca...

Present study explores the effect of Hall current, non-linear radiation, irregular heat source/sink on magnetohydrodynamic flow of Casson nanofluid past a nonlinear stretching sheet. Viscous and Joule dissipation are incorporated in the energy equation. An accurate numerical solution of highly nonlinear partial differential equations, describing the flow, heat and mass transfer...

Using molecular static simulations we have studied possible mechanisms of stress relaxation with misfit dislocation nucleation in strained heteroepitaxial layers. Two-dimensional models of atomic systems with Lennard-Jones type potential were considered. Combination of total energy minimization with spherical repulsion and nudged elastic band calculation allowed us to study possible transitions...

We present an efficient method for computing the transition pathways, free energy barriers, and transition rates in complex systems with relatively smooth energy landscapes. The method proceeds by evolving strings, i.e., smooth curves with intrinsic parametrization whose dynamics takes them to the most probable transition path between two metastable regions in configuration space. Free energy b...

Lennard-Jones-Devonshire equation of state is an old but theoretical based EOS. The concept of the nearest neighboring molecules or coordination number is proposed to be a function of temperature and volume, whereas it is a constant in the original. The dilute gas and hard sphere limits of molecules are employed to determine this function. Improvement of this modification is demonstrated by pro...