Computer simulation of aqueous Na-Cl electrolytes
- Los Alamos National Lab., NM (United States)
- Max-Planck-Institut fuer Biophysikalische Chemie (Karl-Friedrich-Bonhoeffer-Institut), Goettingen (Germany)
- Vienna Univ. (Austria). Inst. fuer Experimentalphysik
Equilibrium structure of aqueous Na-Cl electrolytes between 1 and 5 mol/l is studied by means of molecular dynamics computer simulation using interaction site descriptions of water and ionic components. Electrostatic interactions are treated both with the newly developed charged-clouds scheme and with Ewald summation. In the case of a 5 mol/l electrolyte, the results for pair correlations obtained by the two methods are in excellent agreement. However, the charged-clouds technique is much faster than Ewald summation and makes simulations at lower salt concentrations feasible. It is found that both ion-water and ion-ion correlation functions depend only weakly on the ionic concentration. Sodium and chloride ions exhibit only a negligible tendency to form contact pairs. In particular, no chloride ion pairs in contact are observed.
- Research Organization:
- Los Alamos National Lab., NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 10104018
- Report Number(s):
- LA-UR-93-3570; CONF-9309267-1; ON: DE94002622; TRN: 94:000124
- Resource Relation:
- Conference: 2. liquid matter conference,Florence (Italy),18-22 Sep 1993; Other Information: PBD: [1993]
- Country of Publication:
- United States
- Language:
- English
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