Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC/MD approach
(2009) In Journal of Chemical Physics 131(15).- Abstract
- Using effective infinite dilution ion-ion interaction potentials derived from explicit-water molecular dynamics (MD) computer simulations in the hypernetted-chain (HNC) integral equation theory we calculate the liquid structure and thermodynamic properties, namely, the activity and osmotic coefficients of various multicomponent aqueous electrolyte mixtures. The electrolyte structure expressed by the ion-ion radial distribution functions is for most ions in excellent agreement with MD and implicit solvent Monte Carlo (MC) simulation results. Calculated thermodynamic properties are also represented consistently among these three methods. Our versatile HNC/MD hybrid method allows for a quick prediction of the thermodynamics of multicomponent... (More)
- Using effective infinite dilution ion-ion interaction potentials derived from explicit-water molecular dynamics (MD) computer simulations in the hypernetted-chain (HNC) integral equation theory we calculate the liquid structure and thermodynamic properties, namely, the activity and osmotic coefficients of various multicomponent aqueous electrolyte mixtures. The electrolyte structure expressed by the ion-ion radial distribution functions is for most ions in excellent agreement with MD and implicit solvent Monte Carlo (MC) simulation results. Calculated thermodynamic properties are also represented consistently among these three methods. Our versatile HNC/MD hybrid method allows for a quick prediction of the thermodynamics of multicomponent electrolyte solutions for a wide range of concentrations and an efficient assessment of the validity of the employed MD force-fields with possible implications in the development of thermodynamically consistent parameter sets. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3248218] (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1505018
- author
- Vrbka, Lubos ; Lund, Mikael LU ; Kalcher, Immanuel ; Dzubiella, Joachim ; Netz, Roland R. and Kunz, Werner
- organization
- publishing date
- 2009
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 131
- issue
- 15
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- wos:000271219000012
- scopus:70449377357
- pmid:20568849
- ISSN
- 0021-9606
- DOI
- 10.1063/1.3248218
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 9d6b8f0d-995c-4218-a6f5-a20a40222933 (old id 1505018)
- date added to LUP
- 2016-04-01 12:24:16
- date last changed
- 2023-02-21 07:01:29
@article{9d6b8f0d-995c-4218-a6f5-a20a40222933, abstract = {{Using effective infinite dilution ion-ion interaction potentials derived from explicit-water molecular dynamics (MD) computer simulations in the hypernetted-chain (HNC) integral equation theory we calculate the liquid structure and thermodynamic properties, namely, the activity and osmotic coefficients of various multicomponent aqueous electrolyte mixtures. The electrolyte structure expressed by the ion-ion radial distribution functions is for most ions in excellent agreement with MD and implicit solvent Monte Carlo (MC) simulation results. Calculated thermodynamic properties are also represented consistently among these three methods. Our versatile HNC/MD hybrid method allows for a quick prediction of the thermodynamics of multicomponent electrolyte solutions for a wide range of concentrations and an efficient assessment of the validity of the employed MD force-fields with possible implications in the development of thermodynamically consistent parameter sets. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3248218]}}, author = {{Vrbka, Lubos and Lund, Mikael and Kalcher, Immanuel and Dzubiella, Joachim and Netz, Roland R. and Kunz, Werner}}, issn = {{0021-9606}}, language = {{eng}}, number = {{15}}, publisher = {{American Institute of Physics (AIP)}}, series = {{Journal of Chemical Physics}}, title = {{Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC/MD approach}}, url = {{http://dx.doi.org/10.1063/1.3248218}}, doi = {{10.1063/1.3248218}}, volume = {{131}}, year = {{2009}}, }