by proposing a predictive method with no adjustable parameter and by using infinite dilution activity coefficients of components in binary mixtures obtained from unifac model, the binary interaction parameters (k12) in van der waals mixing rule (vdwmr) and orbey-sandler mixing rule (osmr) have been evaluated. the predicted binary interaction parameters are used in peng-robinson-stryjek-vera equ...

according to the bronsted definition, any compound which has a hydrogen atom is an acid, since itmay be lost as a proton. a thermodynamical cycle is proposed to calculate absolute pka values forbronsted acids in aqueous solution. the equilibrium of dissociation of a bronsted acid depends onthe interaction of the acid and its conjugate base with solvent molecules. there fore the pka valuedepends...

This work has been dedicated to modeling the interfacial tension of heptane + alcohol mixtures in temperature range 288.15 K 333.15 K. The cubic plus association equation state is applied liquid–vapor phase equilibrium calculations. binary interaction parameters are obtained according experimental isothermal and isobaric data. For parameters, correlations have as a function for equilibrium, con...

We derive exact operator average expressions for the first two spectral moments of nonequilibrium Green’s functions for the Falicov-Kimball model and the Hubbard model in the presence of a spatially uniform, time-dependent electric field. The moments are similar to the well-known moments in equilibrium, but we extend those results to systems in arbitrary time-dependent electric fields. Moment s...

We recently applied a multistage reweighting scheme to demonstrate the sampling of equilibrium configurational distributions of peptides from nonequilibrium, simulated annealing trajectories [E. Lyman and D. M. Zuckerman, J. Chem. Phys. 127, 065101 (2007)]. Here we demonstrate that a statistical variance reduction technique, resampling, improves the efficiency of the protocol by about a factor ...

Abstract The inuence of non-equilibrium kinetic processes on macroscopic parameters in air flows is a challenging and an important problem. Particularly, simulation with high-temperature effects near the surface spacecraft or meteorites when they enter Earth’s atmosphere. Non-equilibrium reacting five-component mixture consisting N2, O2, NO, N, O behind shock wave at different altitudes atmosph...

First-principles study is attempted to investigate L10-disorder phase equilibrium in Fe–Pt system. The present study consists of electronic structure total energy calculations by FLAPW for the ground state and statistical mechanics calculations by Cluster Variation Method for finite temperatures. It is revealed that the magnetism plays a crucial role in the phase stability. The spin polarized F...

The effect of a small three-dimensional equilibrium distortion on an otherwise axisymmetric configuration is shown to be destabilizing to ideal MHD modes. The calculations assumes that the 3-D fields are weak and that shielding physics is present so that no islands appear in the resulting equilibrium. An eigenfunction that has coupled harmonics of different toroidal mode number is constructed u...

We discuss a property of our recently introduced generalized canonical ensemble [M. Costeniuc, R.S. Ellis, H. Touchette, B. Turkington, The generalized canonical ensemble and its universal equivalence with the microcanonical ensemble, J. Stat. Phys. 119 (2005) 1283]. We show that this ensemble can be used to transform metastable or unstable (nonequilibrium) states of the standard canonical ense...