This title appears in the Scientific Report :
2003
Please use the identifier:
http://dx.doi.org/10.1016/j.electacta.2003.04.002 in citations.
Some recent trends in computer simulations of aqueous double layers
Some recent trends in computer simulations of aqueous double layers
Recent molecular simulations of the electric double layer between an aqueous and a metallic phase are reviewed. Several trends in the field can be identified: (i) the increasing use of ab initio simulation methods, most notably the Car-Parrinello method, allows to combine a statistical mechanical de...
Saved in:
Personal Name(s): | Spohr, E. |
---|---|
Contributing Institute: |
Energieverfahrenstechnik; IWV-3 |
Published in: | Electrochimica acta, 49 (2003) S. 23 - 27 |
Imprint: |
New York, NY [u.a.]
Elsevier
2003
|
Physical Description: |
23 - 27 |
DOI: |
10.1016/j.electacta.2003.04.002 |
Document Type: |
Journal Article |
Research Program: |
Brennstoffzelle |
Series Title: |
Electrochimica Acta
49 |
Subject (ZB): | |
Publikationsportal JuSER |
Recent molecular simulations of the electric double layer between an aqueous and a metallic phase are reviewed. Several trends in the field can be identified: (i) the increasing use of ab initio simulation methods, most notably the Car-Parrinello method, allows to combine a statistical mechanical description of the double layer with a description of elementary chemical processes on the electronic structure level; (ii) the application of free-energy methods in one and (recently) two dimensions to describe chemical reactivity within and beyond the framework of the Marcus theory of electron transfer; and (iii) at high concentrations, direct simulations of two-phase systems with an aqueous solution and a charged or uncharged solid phase or surface can model the entire double layer region. (C) 2003 Elsevier Ltd. All rights reserved. |