Kirkwood-Buff Integrals Using Molecular Simulation: Estimation of Surface Effects.

ABSTRACT: Kirkwood-Buff (KB) integrals provide a connection between microscopic properties and thermodynamic properties of multicomponent fluids. The estimation of KB integrals using molecular simulations of finite systems requires accounting for finite size effects. In the small system method, properties of finite subvolumes with different sizes embedded in a larger volume can be used to extrapolate to macroscopic thermodynamic properties. KB integrals computed from small subvolumes scale with the inverse size of the system. This scaling was used to find KB integrals in the thermodynamic limit. To reduce numerical inaccuracies that arise from this extrapolation, alternative approaches were considered in this work. Three methods for computing KB integrals in the thermodynamic limit from information

SUBMITTER: Dawass N 

PROVIDER: S-EPMC7221661 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature