Thermodynamics and kinetics of Na+/K+-formate ion pairs association in polarizable water: a molecular dynamics study

Nguyen, Phuong T. M., Nguyen, Van T., Annapureddy, Harsha V. R., Dang, Liem X. and Do, D. D. (2012) Thermodynamics and kinetics of Na+/K+-formate ion pairs association in polarizable water: a molecular dynamics study. Chemical Physics Letters, 554 90-95. doi:10.1016/j.cplett.2012.10.049


Author Nguyen, Phuong T. M.
Nguyen, Van T.
Annapureddy, Harsha V. R.
Dang, Liem X.
Do, D. D.
Title Thermodynamics and kinetics of Na+/K+-formate ion pairs association in polarizable water: a molecular dynamics study
Journal name Chemical Physics Letters   Check publisher's open access policy
ISSN 0009-2614
1873-4448
Publication date 2012-12
Sub-type Article (original research)
DOI 10.1016/j.cplett.2012.10.049
Open Access Status
Volume 554
Start page 90
End page 95
Total pages 6
Place of publication Amsterdam, Netherlands
Publisher Elsevier
Collection year 2013
Language eng
Formatted abstract
To enhance our understanding of ion specific activity in biological systems, the potential of mean force approach was utilized to study solvent effects on the interactions between two alkali cations (Na + and K +) with a formate anion in water. A very complex free energy landscape was observed, much more so than alkali-halide ion pairs. Furthermore, a stronger binding between the Na +-formate pair was found in comparison to the K +-formate pair in water, which is in agreement with experimental and theoretical studies [1-4]. The kinetics of ion-pair inter-conversions was studied using the transition rate theory, along with a number of theoretical approaches such as the Kramers and Grote-Hynes theories. These kinetic results were used to predict solvent effects on dynamical features of ion-pair association, in which we have found that the dynamics of K +-formate pairs is faster than Na +-formate pairs.
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Available online: 24 October 2012.

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
Official 2013 Collection
 
Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 5 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 5 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Created: Sun, 23 Dec 2012, 00:20:22 EST by System User on behalf of School of Chemical Engineering