环境友好型无硫、磷减摩抗磨润滑油添加剂虚拟筛选及设计

In order to reduce environmental pollution, according to principles of isosterism and theory of quantitative structure tribo-ability relationship (QSTR), friction-reducing and antiwear lubricant additives without sulfur and phosphorus will be developed, which are environmental friendly and with good tribological performance. Based on isosterism principles, a virtual library of Me-too molecules is generated, which is derived from the classic friction-reducing and antiwear lubricant additives but sulfur and phosphorus are all replaced by the other atom or group of atoms with the similar atomic structure characteristics. After virtual screening by QSTR models, qualified Me-too molecules are kept for further organic synthesis and tribological testing and analysis, and then some rational Me-too molecules are remained. Guided by QSTR models, structure optimizations will be done for these molecules and a new virtual library named “Me-better” is generated. As the name implies, this library includes the molecules that are expect to have the better tribological performance. With the same manner of the “Me-too” library, finally lubricant additives with excellent tribological performance in friction-reducing and antiwear are obtained. Certainly, they are all without sulfur and phosphorus and environmental friendly. Moreover, we will also use the simulation method of molecular dynamics (MD) and the experimental method of atomic force microscope (AFM) to investigate this system at the atomic and molecular level. These approaches are expected to reveal the mechanisms of the tribological behaviors of lubricant additives preliminarily and make some explanation of the QSTR models.

为减少环境污染，依据电子等排体理论和摩擦学定量构效关系理论（QSTR），开发综合性能优异、环境友好的无硫、磷润滑油减摩抗磨添加剂。首先根据电子等排原理，用无硫、磷的原子或基团模拟硫、磷原子结构特征，建立无硫、磷的添加剂模仿(Me-too)虚拟分子结构库。然后利用QSTR模型对Me-too库进行虚拟筛选，并对筛选出的分子进行合成、摩擦学性能测试和分析，获得合理的无硫、磷的添加剂Me-too分子。再利用QSTR模型所得到的因果关系，对所筛选出的合理Me-too分子进行结构优化设计，构建可能具有更优性能的模仿创新（Me-better）虚拟分子结构库；预测、筛选并最终获得综合评价优良的环境友好型无硫、磷元素的添加剂分子。在此过程中，还将运用分子动力学的计算方法和原子力显微镜的实验手段，在原子和分子层面对摩擦体系进行研究，期望能够初步揭示添加剂分子的减摩抗磨机理，并对QSTR模型的因果关系给予解释。

为减少环境污染，本项目依据电子等排体理论和摩擦学定量构效关系理论（QSTR），开发了综合性能优异、环境友好的无硫、磷润滑油减摩抗磨添加剂。首先根据电子等排原理，用无硫、磷的原子或基团模拟硫、磷原子结构特征，建立无硫、磷的添加剂模仿(Me-too)虚拟分子结构库。再利用QSTR模型对Me-too库进行虚拟筛选，并对筛选出的分子进行合成、摩擦学性能测试和分析，获得合理的无硫、磷的添加剂Me-too分子。再利用QSTR模型所得到的因果关系，对所筛选出的合理Me-too分子进行结构优化设计，构建可能具有更优性能的模仿创新（Me-better）虚拟分子结构库；预测、筛选并最终获得综合评价优良的环境友好型无硫、磷元素的添加剂分子。在此过程中，运用了分子动力学的计算方法在原子和分子层面对摩擦体系进行研究，讨论了摩擦的本质问题。在原有的基础上，进行了离子型化合物离子液的QSTR模型的建立和研究，并首次在引入基础油分子结构的基础上进行QSTR建模，讨论基础油结构对模型的影响。该项目的实施进一步解释其摩擦学行为和分子结构间的相关性，推动QSTR从实用性向其理论性发展，揭示影响物质摩擦学性能的本质因素，解释摩擦学性能的作用机制。

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