Efficient simulation methods are presented for determining the standard Gibbs free energy changes for the reactions, M + Mn-1 T Mn (R1), involved in the formation of atomic clusters and nanoparticles (also called particles) in the vapor phase. The standard Gibbs free energy of formation (∆fG°) of a particle is obtained from these Gibbs free energy changes (∆G°) by a recursion relationship using...

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...

The equilibrium chemical reactions taken place in a converter reactor of the Khorasan Petrochemical Ammonia plant was studied using the minimization of Gibbs free energy method. In the minimization of the Gibbs free energy function the Davidon– Fletcher–Powell (DFP) optimization procedure using the penalty terms in the well-defined objective function was used. It should be noted that in the DFP...

The Gibbs energy of hydration is an important quantity to understand the molecular behavior in aqueous systems at constant temperature and pressure. In this work we review the performance of some popular force fields, namely TraPPE, OPLS-AA and Gromos, in reproducing the experimental Gibbs energies of hydration of several alkyl-aromatic compounds--benzene, mono-, di- and tri-substituted alkylbe...

A comprehensive model has been developed for the calculation of speciation, phase equilibria, enthalpies, heat capacities and densities in mixed-solvent electrolyte systems. The model incorporates chemical equilibria to account for chemical speciation in multiphase, multicomponent systems. For this purpose, the model combines standard-state thermochemical properties of solution species with an ...