in this work, we have studied the solvent effects on values of gibbs free energy, enthalpy. entropy and dipolemoment in spread of solvents around anticancer thug of temreolomide that is an alighting agent. for thispurpose, the quantum mechanic calculations bawd on hanrertnick theory at the sto-36/3-2ith levels havebeen done. moreover, we have compared resulted thermodynamic values in gas phase ...

Recently, it has been shown that the size quantization of itinerant electrons in an ultra thin metal film plays an important role in the early formation stages and kinetic stabiliy of thin films. This Quantum Size Effect(QSE) also brings about a lot of new interesting physical and chemical properties of thin film. In this paper, I will give a brief introduction to the mechanism of QSE and talk ...

We study the fluctuations of the free energy and overlaps of n replicas for the p-spin Sherrington-Kirkptarick and Hopfield models of spin glasses in the high temperature phase. For the first model we show that at all inverse temperatures β smaller than Talagrand’s bound βp the free energy on the scale N1−(p−2)/2 converges to a Gaussian law with zero mean and variance βp!/2; and that the law of...

Thermodynamic analysis on the acidogenesis of lactose was performed to evaluate the different acidogenic patterns and mechanisms by using Gibbs free energy calculation. Batch acidogenesis of lactose was investigated by using an enriched culture at 37 degrees C, pH 5.5 and varied substrate levels. In addition to usual acidogenic products, i-butyrate, valerate, i-valerate, caproate, and propanol ...

We examine several variational methods for determining bounds on the free energy of model crystalline phases, as applied to hard spheres in one and three dimensions. Celland harmonic-based reference systems are considered. Methods that provide the tightest bounds on the free energy are similar in form to free-energy perturbation, and are prone to inaccuracy from inadequate sampling. Gibbs–Bogol...

Thermodynamic expressions are derived for the system relative Gibbs free energy, and the relative Gibbs free energy per bubble, for all possible equilibrium bubble states that can form in a soft slightly rigid material, initially supersaturated with a dissolved inert gas (N(2)). While the thermodynamic manipulations are exact, the final expressions are approximate, due to an approximation made ...

In conventional well-known derivation methods for the adaptive Thouless-Anderson-Palmer (TAP) free energy, special assumptions that are difficult to mathematically justify except in some mean-field models, must be made. Here, we present a new adaptive TAP free energy derivation method. Using this derivation technique, without any special assumptions, the adaptive TAP free energy can be simply o...

density-functional-based and ab initio calculations were implemented at different computational levels to estimate the binding energy of zn2+ ion adsorbed on the available sites of a silicate mel-type adsorbent. b3lyp and mp2 were used in combination with the 6-31g*, 6-31+g*, lanl2dz, 6-311+g*, and def2-tzvp basis sets. the zinc cation was found to preferentially occupy the 6mr sites followed b...

the doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom wastheoretically investigated. the am1, pm3, and pm6 semiempirical methods have been used toevaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes andcarbon nanotubes. the enthalpy changes, gibbs free energy changes, and entropy changes of studieddoping reactions were evalu...