화학공학소재연구정보센터
Chemical Physics Letters, Vol.372, No.5-6, 842-847, 2003
Flexible TIP4P model for molecular dynamics simulation of liquid water
We have developed a flexible version of the TIP4P model for molecular dynamics simulations. The model does a reasonable job of reproducing the experimental peak frequencies and widths of the bend and stretch peaks in the infrared spectra for both liquid H2O and D2O. (C) 2003 Elsevier Science B.V. All rights reserved.