摘要
采用分子动力学模拟,从溶解度参数的角度考察水在不同条件下的溶剂特性。计算结果表明水的溶解度参数1与温度成反比,但当温度高及723.15 K时,变化趋于平缓;2与压力成正比,在临界点(647.45 k,22 MPa)附近对压力特别敏感;超临界水的溶解度参数与密度有良好的线性关系。
Basing on molecular dynamics（MD） simulation, the solvent properties of water from ambient to supercritical conditions are characterized by the solubility parameters. The results obtained show that the solubility parameter decreases with temperature, the trend becomes slow when the temperature over 723.15 k, but increases with pressure, which is easily affected by the pressure around the critical point. The solubility parameter is proportional to the density of the supercritical water.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第7期872-874,共3页
Computers and Applied Chemistry
关键词
分子动力学模拟
溶解度参数
内聚能
molecular dynamics simulation, solubility parameter, cohensive energy
