International Conference on Information Technology and Computer Science, 3rd (ITCS 2011)
24 A Novel Method on Accurate Computation of Residence Time of Water Molecules around Ions
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The lifetime of water in solution is a key problem in solution chemistry. Computer simulation has a great advantage on it compared with experiments. However, popular methods on computation of lifetime are not satisfactory for those particles with short lifetime such as water molecules around ions. In this paper, a method using “nearest neighbor” and “same side” rules is proposed to compute residence time more accurately than popular methods. By eliminating the effects of “pseudo” resident particles with linear fitting, our method avoids crude selection on t * of popular methods and yields a more accurate lifetime of water molecule around Cl− ion.