Published January 1, 2006 | Version v1
Journal article

Recent Advances in molecular simulations of ion solvation at liquid interfaces

Description

In this paper, I present a review of the application of molecular dynamics simulation methods, including which polarizable potential models were used to describe interactions among species, to a variety of chemical and physical processes in solutions and at interfaces. The main emphasis of the review is on recent advances in the understanding of ion solvation, molecular association, and molecular solvation at liquid interfaces. The molecules discussed range from monovalent ions to molecular ions such as hydronium and nitrate ions. The computed properties include potentials of mean force, surface potentials, surface tensions, and density profiles. Comparisons with other simulation studies and experimental results were made and discussed in the review

Additional details

Publishing Information

Journal Title
Chemical Reviews
Journal Volume
106
Journal Issue
4
Journal Page Range
p. 1305-1322
ISSN
0009-2665
CODEN
CHREAY

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
37077962
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
INTERFACES; MOLECULAR DYNAMICS METHOD; MOLECULAR IONS; MOLECULES; NITRATES; SIMULATION; SOLVATION; SURFACE POTENTIAL; SURFACE TENSION
Descriptors DEC
CALCULATION METHODS; CHARGED PARTICLES; IONS; NITROGEN COMPOUNDS; OXYGEN COMPOUNDS; POTENTIALS; SURFACE PROPERTIES

Optional Information

Contract/Grant/Project number
KC0301020; AC06-76RL01830
Funding organization
US Department of Energy (United States)
Secondary number(s)
PNNL-SA--46244