Paper Citing NAMD - Abstract
Chen Cong; Li Weizhong
The Relation between the Ratio of Hydrogen Bonding Acceptor Number to Donor Number and Solute Concentration
ACTA CHIMICA SINICA, 67:883-887, MAY 14 2009
Using molecular dynamics simulation method, numerical simulations have been done for glycerol aqueous solutions with different concentrations. The densities and hydrogen bonding of the solutions have been analyzed. Good results of densities have been gained and the relative percent errors are all less than 5% compared with experimental values in literature. It has been found that, the ratio of total number of acceptor atoms to total number of donor atoms for water Phi shows a good linear relation with glycerol concentration c(g). Different geometrical criteria of hydrogen bonding have been applied and the linear relation shows no dependence on hydrogen bonding definitions. The ratio Phi decreases as glycerol concentration Increases and its depression shows a directly linear relation with glycerol concentration, that is Phi(0)-Phi(c(g))= bc(g).
