摘要
以水簇模拟水环境介质 ,水体中有机污染物的分子状态用水 -有机污染物分子复合体模拟 ,得出有机污染物在水环境介质中微观分布的数学表达式 ,经过微观动力学方法处理 ,得到了相应的数学解析式 .用abinitio方法STO - 3G基组计算了 4个多环芳烃在水中的微观分布情况 ,计算结果与辛醇-水分配系数的实验值相吻合 .
Aquatic environment was modeled by water cluster, the molecular state of organic pollutants in water was also modeled by the complex of organic-water molecular. The mathematical expression of micro-distribution in water at level of molecular was induced. The mathematical analytical expression was obtained from the above expression according to the principle of micro-kinetics. The micro-distribution was studied by method of ab initio at level of STO-3G for four polycyclic arenes . The calculated results are corresponding to the tested results of octanol - water for the organic compounds.
出处
《分子科学学报》
CAS
CSCD
2000年第1期54-58,共5页
Journal of Molecular Science
基金
国家教育委员会重点基金资助面目 ( 970 111)
吉林省自然科学基金 ( 980 5 68)资助项目
关键词
水环境介质
有机污染物
水污染
分布
水簇模型
water cluster
aquatic environment
organic pollutant
mathematics model
