Potassium ion in water plays a very important role in chemistry and biology. In this paper, we study the solvation of this important ion using ab initio Car-Parrinello molecular dynamics. We work within the pseudopotential, density-functional approach and use the BLYP (Becke-Lee-Yang- Parr) generalized gradient approximation to the exchange and correlation potential. An analysis of the structural properties of the solvation shell shows good agreement with existing experiments, as well as with previous simulations based on classical potentials. (C) 1999 American Institute of Physics. [S0021-9606(99)51028-3].
Ramaniah, L., Bernasconi, M., Parrinello, M. (1999). Ab initio molecular-dynamics simulation of K+ solvation in water. THE JOURNAL OF CHEMICAL PHYSICS, 111(4), 1587-1591 [10.1063/1.479418].
Ab initio molecular-dynamics simulation of K+ solvation in water
BERNASCONI, MARCO;
1999
Abstract
Potassium ion in water plays a very important role in chemistry and biology. In this paper, we study the solvation of this important ion using ab initio Car-Parrinello molecular dynamics. We work within the pseudopotential, density-functional approach and use the BLYP (Becke-Lee-Yang- Parr) generalized gradient approximation to the exchange and correlation potential. An analysis of the structural properties of the solvation shell shows good agreement with existing experiments, as well as with previous simulations based on classical potentials. (C) 1999 American Institute of Physics. [S0021-9606(99)51028-3].
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