Kirkwood-Buff integrals from molecular simulation

نویسندگان
چکیده

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Local and global properties of mixtures in one-dimensional systems. II. Exact results for the Kirkwood-Buff integrals.

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.

متن کامل

Equilibrium Molecular Thermodynamics from Kirkwood Sampling

We present two methods for barrierless equilibrium sampling of molecular systems based on the recently proposed Kirkwood method (J. Chem. Phys. 2009, 130, 134102). Kirkwood sampling employs low-order correlations among internal coordinates of a molecule for random (or non-Markovian) sampling of the high dimensional conformational space. This is a geometrical sampling method independent of the p...

متن کامل

Kirkwood–Buff derived force field for mixtures of acetone and water

A united atom nonpolarizable force field for the simulation of mixtures of acetone and water is described. The force field is designed to reproduce the thermodynamics and aggregation behavior of acetone–water mixtures over the full composition range at 300 K and 1 atm using the enhanced simple point charge water model. The Kirkwood–Buff theory of solutions is used to relate molecular distributi...

متن کامل

Tom Kirkwood

Tom Kirkwood is Professor of Medicine and Director of the Institute for Ageing and Health at Newcastle University, UK. After training in mathematics and biology at the Universities of Cambridge and Oxford he first worked on the measurement of blood clotting and fibrinolytic factors. Early in his career he began an interest in the biology of ageing which he has followed since 1975. In 1977 he pu...

متن کامل

Kirkwood correlation factors in liquid mixtures from an extended Onsager-Kirkwood-Fröhlich equation.

Two approaches for applying the Onsager-Kirkwood-Fröhlich equation to liquid mixtures are revisited at the light of recent developments leading to the estimation of relative permittivities and refractive indices of thermodynamically ideal liquid mixtures. From the one-liquid approach, the squared permanent dipole moment of the mixture molecular-equivalent species M is demonstrated to be a mole-...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Fluid Phase Equilibria

سال: 2019

ISSN: 0378-3812

DOI: 10.1016/j.fluid.2018.12.027