Monte Carlo bicanonical ensemble simulation for sodium cation hydration free energy in liquid water

Fluid Phase Equilibria

Volumn 233, Issue 1, 2005, Pages 34-46

  Lukyanov, S I ^a   Zidi, Z S ^b   Shevkunov, S V ^c  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b Gabes Preparatory Institute of Engineers Studies   (Tunisia)

^c PETER THE GREAT ST PETERSBURG POLYTECHNIC UNIVERSITY   (Russian Federation)

Author keywords

Bicanonical Monte Carlo molecular simulation; Bulk water solution; Gibbs energy; Ion water cluster

Indexed keywords

COMPUTER SIMULATION; ENTROPY; GIBBS FREE ENERGY; HYDRATION; PERTURBATION TECHNIQUES; POSITIVE IONS; SODIUM; SOLUTIONS; WATER;

BIOCANONICAL ENSEMBLE; HYDRATION GIBBS ENERGY; HYDRATION SHELLS; INTERNAL ENERGY;

MONTE CARLO METHODS;

MONTE CARLO SIMULATION;

EID: 20444459579     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2005.04.004     Document Type: Article

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