The Kirkwood-Buff integrals for two-component mixtures in one-dimensional systems are calculated directly. The results are applied to square-well particles and found to agree with those obtained by the inversion of the Kirkwood-Buff theory of solutions.

A formally exact Kirkwood-Buff virial formula for the surface tension of a supersaturated interface is derived. A modified Gibbs ensemble method is given that allows the creation of interacting supersaturated phases of equal chemical potential, and which enables the Kirkwood-Buff formula to be applied. The methods are tested by Monte Carlo simulation of a supersaturated Lennard-Jones fluid with...

2,2,2-trifluoroethanol ~TFE! is a commonly used cosolvent in experimental studies of peptides and proteins. Although concentration-dependent TFE effects have been well studied experimentally, the exact mechanism by which TFE affects the solubility and stability of peptides is still unclear. Here we report molecular dynamics simulations of TFE/water mixtures of different composition in an attemp...

How do we estimate, from thermodynamic measurements, the number of water molecules adsorbed or released from biomolecules as a result of a biochemical process such as binding and allosteric effects? Volumetric and osmotic stress analyses are established methods for estimating water numbers; however, these techniques often yield conflicting results. In contrast, Kirkwood-Buff theory offers a nov...