화학공학소재연구정보센터
Chemistry Letters, Vol.31, No.9, 946-947, 2002
Direct entropy calculation of liquid water using acceptance ratios
The excess entropy has been calculated directly employing acceptance ratios during a single Monte Carlo or molecular dynamics simulation. Very stable excess entropies have been obtained for both water and hard-dumbbell fluids. The upper and lower limits of the cell volumes are suggested as well.