Alchemical free energy calculations involving the removal or insertion of atoms into condensed phase systems generally make use of soft-core scaling of nonbonded interactions, designed to circumvent numerical instabilities that arise from weakly interacting "hard" atoms in close proximity. Current methods model soft-core atoms by introducing a nonlinear dependence between the shape of the inter...

We investigate the thermodynamic and dynamic properties of a three dimensional associating lattice gas (ALG) model through Monte Carlo simulations. The ALG model combines a soft core potential and orientational degrees of freedom. The competition of directional attractive forces and the soft core potential results in two coexisting liquid phases which are also connected through order-disorder c...

In the framework of the perturbation theory for fluids we study the model with the isotropic repulsive step potential which in addition to the hard core has a repulsive soft core of a larger radius. It is shown that this purely repulsive potential is sufficient to explain a liquid-liquid phase transition and liquid anomalies.

We present a simple model for an associating liquid in which polymorphism and density anomaly are connected. Our model combines a two dimensional lattice gas with particles interacting through a soft core potential and orientational degrees of freedom represented through thermal "ice variables." The competition between the directional attractive forces and the soft core potential leads to a pha...

The Gay-Berne (GB) potential has proved highly successful in the simulation of liquid crystal phases, although it is fairly demanding in terms of resources for simulations of large (e.g., N>10(5)) systems, as increasingly required in applications. Here, we introduce a soft-core GB model, which exhibits both liquid crystal phase behavior and rapid equilibration. We show that the Hamiltonian repl...

this study deals with the applications of a trigonometric shear deformation theory considering the effect of the transverse shear deformation on the static flexural analysis of the soft core sandwich beams. the theory gives realistic variation of the transverse shear stress through the thickness, and satisfies the transverse shear stress free conditions at the top and bottom surfaces of the bea...