Thermodynamic equations are de®eloped for adsorption of multicomponent gas mixtures in microporous adsorbents based on the principles of solution thermodynamics. The con®entional spreading pressure and surface area ®ariables, which describe 2-D films, must be abandoned for adsorption in micropores, in which spreading pressure cannot be measured experimentally or calculated from intermolecular f...

We have studied scattering states and thermodynamic properties of electron-hole systems. Starting from the constituent electrons and holes and Coulomb interactions, we have used quantum Monte Carlo simulation techniques to sample properties of wavefunctions and thermal density matrices. We have studied three types of systems: (1) the scattering of two excitons, with full-quantum treatment of th...

A methodology for multi-level conceptual design and analysis of crystallization-based separation processes involving electrolyte systems is presented. The methodology consists of three main parts: thermodynamic part (level 1), flowsheet design/analysis part (level 2) and flowsheet validation (simulation) part (level 3). In this paper, the integration of the thermodynamic and design/analysis par...

Gas hydrates attracted worldwide attention due to their potential as huge energy resource in the recent decades. Effective parameters which influence the formation of hydrates are high pressure, low temperature and water presence. HYSYS software is one of the major simulators which are widely used in the chemical and thermodynamic processes. This research was conducted to simulate gas hydrate f...

While the determination of free-energy differences by MD simulation has become a standard procedure for which many techniques have been developed, total entropies and entropy differences are still hardly ever computed. An overview of techniques to determine entropy differences is given, and the accuracy and convergence behavior of five methods based on thermodynamic integration and perturbation...

Recent experimental [Diao et al., J. Am. Chem. Soc. 2011 133, 3756.] and simulation results [Sear, J. Phys. Cond. Matt. 2012 24, 052205.] are not consistent with a nucleation rate that is in the thermodynamic limit. This has consequences, if the rate is not in the thermodynamic limit, the time for nucleation will not necessarily scale as one over system size. Here, I show how to analyse data fo...

This paper presents an analytical evaluation of isobutane (R600a), propane (R290), R134a, R22, R410A, and R32 in a vapor compression system used for comfort cooling applications. The evaluation method was based on a system simulation model that was complimented with an evolutionary computation module for the optimization of refrigerant circuitries in the evaporator and condenser. The evaluation...

The microstructure and mechanical properties of 7075 wrought aluminum alloy produced by strain induced melt activation (SIMA) route were investigated.Also liquid volume fraction measurement was studied by three procedures. Remelting process was carried out in the range of 560 to 610 °C for 20 min holding. The microstructure in the semi-solid state consists of fine spherical solid grains surroun...

oscillating reactions are one of the most interesting topics in chemistry and analytical chemistry. fluctuations in concentrations of one the reacting species (usually a reaction intermediate) create an oscillating chemical reaction. in oscillating systems, the reaction is far from thermodynamic equilibrium. in these systems, at least one autocatalytic step is required. developing an instinctiv...