| 水环境介质中有机污染物微观分布的理论模型：污染物.水复合体 … |
| |
| 引用本文： | 赵宝中,荣大奇.水环境介质中有机污染物微观分布的理论模型：污染物.水复合体 …[J].分子科学学报,2000,16(1):54-58. |
| |
| 作者姓名： | 赵宝中 荣大奇 |
| |
| 作者单位： | [1]四川大学化学学院 [2]吉林省中医院新药开发中心 |
| |
| 基金项目： | 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 |
| |
| 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ａｂ ｉｎｉｔｉｏ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。
|
| 关 键 词： | 水环境介质 有机污染物 水污染 分布 水簇模型 |
| 文章编号： | 1000-9035(2000)01-0054-08 |
| 修稿时间： | 2000-01-13 |
Theoretical micro-distribution model of organic pollutants in water |
| |
| ZHAO Bao zhong ,RONG Da qi ,FU qiang ,WANG Rong shun.Theoretical micro-distribution model of organic pollutants in water[J].Journal of Molecular Science,2000,16(1):54-58. |
| |
| Authors: | ZHAO Bao zhong RONG Da qi FU qiang WANG Rong shun |
| |
| Institution: | ZHAO Bao zhong 1,3,RONG Da qi 2,FU qiang 3,WANG Rong shun 3 |
| |
| Abstract: | 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. |
| |
| Keywords: | water cluster aquatic environment organic pollutant mathematics model |
| 本文献已被 CNKI 维普 等数据库收录！ |
