A Molecular Dynamics Simulation of an Aqueous Beryllium Chloride Solution
In: Molecular Simulation, Jg. 7 (1991), Heft 1/2, S. 43 - 57
Titel:
A Molecular Dynamics Simulation of an Aqueous Beryllium Chloride Solution
Autor*in:
Probst, M. M.;Spohr, EckhardUDE
- GND
- 143257005
- LSF ID
- 49123
- ORCID
- 0000-0001-8148-7575
- Sonstiges
- der Hochschule zugeordnete*r Autor*in
Erscheinungsjahr:
1991
Abstract:
A Molecular Dynamics simulation of a 1.1 molal aqueous BeCl2 solution was performed with the flexible BJH model for water and a newly developed three-body potential for Be2+ -H2O interactions derived from ab-initio calculations. The properties of the potential are discussed and radial distribution functions, angular distributions and dynamic properties of the solution like vibrational modes and hindered rotations are analyzed.