An equation of state (EOS) is developed for salt-water systems in the high temperature range. As an example of the applications, this EOS is parameterized for the calculation of density, immiscibility, and the compositions of coexisting phases in the CaCl2-H2O and MgCl2-H2O systems from 523 to 973 K and from saturation pressure to 1500 bar. All available volumetric and phase equilibrium measure...

Based on fundamental measure theory, a Helmholtz free energy density functional for three-component mixtures of hard spheres with general, non-additive interaction distances is constructed. The functional constitutes a generalization of the previously given theory for binary non-additive mixtures. The diagrammatic structure of the spatial integrals in both functionals is of star-like (or tree-l...

This work aims to connect an atomistic model with continuum theory of phase transformations in shape memory alloys (SMAs). A formulation of the Helmholtz free energy potential based on Einstein potential has been developed. The atomic potential was used to describe the interatomic interactions in a biatomic crystal of NiTi. The microscopic expressions of the instantaneous mechanical (continuum)...

We investigate the properties of rigid polyelectrolyte solutions in the presence of monovalent salt. The free energy within the Debye-Hückel-Bjerrum (DHBj) theory (Fisher, M. E.; Levin, Y. Phys. Rev. Lett. 1993, 71, 3826) is constructed. It is found that at thermodynamic equilibrium the polyelectrolyte solution consists of clusters composed of one polyion and various counterions. The distributi...

The Helmholtz free energy, F and the entropy, S are related thermodynamic quantities with a special importance in structural biology. We describe the difficulties in calculating these quantities and review recent methodological developments. Because protein flexibility is essential for function and ligand binding, we discuss the related problems involved in the definition, simulation, and free ...

A new method, called chemical potential perturbation (CPP), has been developed to predict the chemical potential as a function of density in periodic molecular simulations. The CPP method applies a spatially varying external force field to the simulation, causing the density to depend upon position in the simulation cell. Following equilibration the homogeneous (uniform or bulk) chemical potent...

The Helmholtz (vibrational) free energy of ABX 3 perovskites is modelled as a 3rd-order polynomial temperature. Then, highly accurate machine-learning models are trained to predict the stability and phase transition in competing phases perovskites.