The peculiar behavior of active crystals is due to the presence of evolving phase mixtures the variety of which depends on the number of coexisting phases and the multiplicity of symmetryrelated variants. According to Gibbs’ phase rule, the number of phases in a single-component crystal is maximal at a triple point in the p-T phase diagram. In the vicinity of this special point the number of me...

The CALPHAD (calculations of phase diagrams) method is used to examine the effects of applied magnetic fields on the α/γ phase boundary in the Fe–Si system in the paramagnetic state. The reported susceptibility data for pure Fe is first re-evaluated. The contributions to the total Gibbs energy of the ferrite (α) and austenite (γ ) from the external fields are calculated based on the Curie–Weiss...

Thermodynamic calculations can be used to quantify environmental constraints on the speciation of proteins, such as the pH and temperature dependence of ionization state, and the relative chemical stabilities of proteins in different biogeochemical settings. These calculations depend in part on values of the standard molal Gibbs energies of proteins and their ionization reactions as a function ...

The phase equilibria of non-conformal square-well monomer–dimer systems are examined using Gibbs ensemble Monte Carlo simulation and compared with results from the statistical associating fluid theory for potentials of variable attractive Ž . range SAFT-VR . For the first system of interest the square-well segments are of equal diameter and well-depth, the monomer has an attractive range of l s...

Periodic density functional theory (DFT) has been used to study the coadsorption of hydrogen and benzene on Pd(111). The most stable coverages are predicted by constructing the thermodynamic phase diagram as a function of gas-phase temperature and pressure. The common approximation that neglects vibrational contributions to the surface Gibbs free energy, using the PW91 functional, is compared t...

Located in a semiarid region of the Hulun Buir League China’s Inner Mongolia Autonomous Region, Hailar Basin is with less precipitation, where groundwater most important water supply source. It to study characteristics and hydrogeochemical processes for better management resources. Fluorine (F), arsenic (As), uranium (U) cocontamination currently exists Basin, China. To understand concentration...

Abstract A critical evaluation of all available phase diagram and thermodynamic data has been performed for Ag-As, Ag-S, As-S Ag-As-S systems, including a detailed review the gaseous species involved in system. Thermodynamic assessments over whole composition range these four systems are presented using CALPHAD method. To predict properties equilibria, Modified Quasichemical Model short orderin...