Applications to simple fluids

Article Abstract:

A study was conducted to analyze the thermodynamics of solvation using infinitely dilute mixtures of solutes supporting different sizes. The chemical potential of a solute in a solvent was represented by the sum of energetic, entropic and pressure-volume terms. Monte Carlo simulations were carried out for the purehard-sphere and Lennard-Jones fluids. The simulations were also performed for mixtures supporting one solute of varying size in 266 solvent molecules to determine solvent-solvent and solute-solvent radial distribution function.

Usage, Monte Carlo method, Monte Carlo methods

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Theory

Article Abstract:

A study was conducted to analyze the thermodynamics of solvation using an inhomogeneous fluid approach. The molar energy was represented by the Boltzmann's constant, the number density and the pair correlation function. It also considered the interaction potential and the relative position of two particles. Expressions for the energy and entropy of solvation were developed for the truncation of the entropy expansion at thw two-particle level.

Analysis, Particles, Particulate matter

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Thermodynamics of buried water clusters at a protein-ligand binding surface

Article Abstract:

The inhomogeneous fluid solvation theory is used to study the thermodynamics of bound water molecules in the complex of cyclophilin A (Cyp A) with cyclosporin A (CsA) at the binding interface. The various favorable contributions come from the rearrangement of the water molecules as well as the protein-ligand interactions.

Science & research, Proteins, Cyclosporine, Cyclosporins, Chemical properties, Atomic properties

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