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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。
The methods and ways of applying computer molecular simulation to the design of antioxidant were discussed. The relationship between the antioxidant properties of the phenolic antioxidant and the structure and properties of the molecule was investigated by computer molecular simulation. Physical and chemical sense of a clear, predictive ability of the model. The results showed that the most important factor affecting the antioxidant activity of phenol was its highest occupied molecular orbital energy and molecular conformational energy.