【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明确、预测能力较强的模型。结果表明， 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、分子构象能等性质。更多还原

【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更多还原