3-DIMENSIONAL STRUCTURE AND HYDROGEN-BONDING OF WATER IN SUBCRITICAL AND SUPERCRITICAL REGIONS - A MOLECULAR SIMULATION STUDY

Molecular dynamics (MD) simulations of pure water in the sub- and supe rcritical regions were performed using a four-site flexible model (cm4 P-mTR), which was recently proposed for study of water and aqueous sol utions in liquid and critical region. MD simulation results show that this model is capable of reproducing the PVT behavior and self diffusi on of water in the sub- and supercritical regions. An investigation of three-dimensional solution structure and hydrogen bonding (HB) of wat er via spatial distribution functions was performed. We found that bes ides water pairs in the linear hydrogen bonding (LHB), the HE network of water in supercritical region also consists of water pairs in the b ifurcated hydrogen bonding (BHB) orientation. (C) 1998 Elsevier Scienc e B.V.