We report a molecular dynamics simulation study of the properties of the potential energy landscape sampled by a system of water molecules during the process of generating a glass by cooling, and during the process of regenerating the equilibrium liquid by heating the glass. We study the dependence of these processes on the cooling/heating rates as well as on the role of aging (the time elapsed...

Based on Gibbs-Duhem law and using UNIFAC-FV computer algorithm, the activity of polymer component in polymer-solvent systems is determined. The variation of activity of components with concentration at different temperatures are used to find the equilibrium concentration, UCST, and LCST for the systems. Also by generalization of the method, Gel-Liquid equilibrium is studied in some three c...

a structured mathematical model of anaerobic conversion of complex organic materials in non-ideally cyclic-batch reactors for biogas production has been developed. the  model is based on multiple-reaction stoichiometry (enzymatic hydrolysis, acidogenesis, acetogenesis and methanogenesis), microbial growth kinetics, conventional material balances in the liquid and gas phases for a cyclic-batch r...

A simple fluid, described by pointlike particles interacting via the Lennard-Jones potential, is considered under confinement in a slit geometry between two walls at distance L_{z} apart for densities inside the vapor-liquid coexistence curve. Equilibrium then requires the coexistence of a liquid "bridge" between the two walls, and vapor in the remaining pore volume. We study this equilibrium f...

We report Monte Carlo simulations that show a closed-loop liquid-vapor equilibrium in a pure substance. This finding has been achieved on a two-dimensional lattice model for patchy particles that can form network fluids. We have considered related models with a slightly different patch distribution in order to understand the features of the distribution of patches on the surface of the particle...

An analytical cluster wetting model is developed, based on minimization of an expression for the free energy, for solid-liquid equilibrium coexistence states in clusters. For given materials’ characteristic interfacial energies of the solid and liquid phases, the model relates the fraction of the solid-phase area wetted by the liquid to the volume fraction of the two phases. Equilibrium coexist...