| 屏蔽酚型抗氧剂的结构与抗氧化性能关系的计算机模拟 |
| |
| 引用本文： | 周涵,吴相洪.屏蔽酚型抗氧剂的结构与抗氧化性能关系的计算机模拟[J].石油学报(石油加工),1999,15(5):50-55. |
| |
| 作者姓名： | 周涵 吴相洪 |
| |
| 作者单位： | 石油化工科学研究院!北京100083 |
| |
| 摘 要： | 探讨了将计算机分子模拟技术应用于润滑油抗氧剂设计领域的方法和途径；利用计算机分子模拟技术考察了酚型抗氧剂的抗氧性能与分子的结构和性质之间的关系，建立了物理和化学意义和明确，预测能力较强的模型。表明，影响酚的抗氧性能的最主要因素是其最高被占分子轨道能力，分子构象能等性质。
|
| 关 键 词： | QSAR GFA 润滑剂添加剂 抗氧剂 结构 性能 |
STUDIES ON RELATIONSHIP BETWEEN STRUCTURE AND ANTIOXIDATION PROPERTY OF PHENOLS USING QSAR TECHNIQUE |
| |
| Zhou Han,Wu Xianghong,Yan Yan,Xu Mingchun,Jing Zhenhua.STUDIES ON RELATIONSHIP BETWEEN STRUCTURE AND ANTIOXIDATION PROPERTY OF PHENOLS USING QSAR TECHNIQUE[J].Acta Petrolei Sinica (Petroleum Processing Section),1999,15(5):50-55. |
| |
| Authors: | Zhou Han Wu Xianghong Yan Yan Xu Mingchun Jing Zhenhua |
| |
| Abstract: | Quantitative structure activity relationship(QSAR)technique is developed to be used to study the effectiveness of the molecular structure properties on the antioxidation property of phenolic antioxidants in lubricating oils It is found that some properties such as the energy of the highest occupied molecular orbital(HOMO)and molecular comformational energy determine the antioxidation ability of phenols Some useful models are proved to be practical and predictable |
| |
| Keywords: | QSAR GFA molecular simulation lubricants additives phenols |
| 本文献已被 CNKI 维普 等数据库收录！ |
