On Finite-Size Corrections to the Free Energy of Ionic Hydration Export

@article{citeulike:6040030, abstract = {Efforts to compare thermodynamic predictions of simulations with experiment have been thwarted by the approximations used in modeling the long-range electrostatic interactions. In a recent article Hummer et al. proposed an explicit formula that accounts for most of the finite-size effect in simulations of ion charging using periodic boundary conditions. In this Letter we have verified the numerical results of Hummer et al. and we provide a simple theoretical argument that explains why the solvent polarization free energy contains a contribution that largely cancels the lattice self-energy. The cancellation depends on the fact that the solvent is a high dielectric. We propose a finite size correction formula that can be applied in both the low and high dielectric limits.}, author = {Figueirido, Francisco and Del Buono, Gabriela S. and Levy, Ronald M.}, citeulike-article-id = {6040030}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/jp970882x}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/jp970882x}, day = {1}, doi = {10.1021/jp970882x}, journal = {The Journal of Physical Chemistry B}, keywords = {implicit\_solvation, molecular\_dynamics}, month = {July}, number = {29}, pages = {5622--5623}, posted-at = {2009-10-30 03:22:38}, priority = {2}, title = {On Finite-Size Corrections to the Free Energy of Ionic Hydration}, url = {http://dx.doi.org/10.1021/jp970882x}, volume = {101}, year = {1997} }

TY - JOUR ID - citeulike:6040030 L3 - citeulike-article-id:6040030 N2 - Efforts to compare thermodynamic predictions of simulations with experiment have been thwarted by the approximations used in modeling the long-range electrostatic interactions. In a recent article Hummer et al. proposed an explicit formula that accounts for most of the finite-size effect in simulations of ion charging using periodic boundary conditions. In this Letter we have verified the numerical results of Hummer et al. and we provide a simple theoretical argument that explains why the solvent polarization free energy contains a contribution that largely cancels the lattice self-energy. The cancellation depends on the fact that the solvent is a high dielectric. We propose a finite size correction formula that can be applied in both the low and high dielectric limits. IS - 29 JF - The Journal of Physical Chemistry B EP - 5623 TI - On Finite-Size Corrections to the Free Energy of Ionic Hydration VL - 101 SP - 5622 KW - implicit_solvation KW - molecular_dynamics AU - Figueirido, Francisco AU - Del Buono, Gabriela AU - Levy, Ronald PY - 1997/07/01/ UR - http://dx.doi.org/10.1021/jp970882x ER -