量子化学计算和分子动力学模拟在金属加工液研究中的应用

APPLICATION OF QUANTUM CHEMICAL CALCULATION AND MOLECULAR DYNAMICS SIMULATION IN METAL-WORKING FLUIDS INVESTIGATIONS

综述了量子化学计算和分子动力学模拟在金属加工液个性化设计、定制与性能评测研究方面的应用。量子化学计算可以准确获取金属加工液体系中各种分子的化学反应活性、在金属表面的吸附行为等微观性质,实现对摩擦改进剂、防锈剂等添加剂的高效筛选和设计;而分子动力学模拟的优势在于能够得到金属加工液的黏度、热导率等理化性能,模拟或重现实际金属加工的摩擦润滑等过程,尤其是含纳米粒子添加剂的复杂固-液体系的宏观性能。两种方法将为金属加工液功能化、个性化配方优化以及高效性能评价提供理论指导,实现从微观尺度到宏观尺度、从分子性质到产品性能的“自下而上”设计开发。

Applications of quantum chemical calculation and molecular dynamics simulation in the personalized design,customization and evaluation of metal-working fluids were overviewed.Quantum chemical calculation can accurately obtain the chemical reactivity of various molecules in the metal-working fluids,the adsorption behavior on the metal surface and other microscopic properties,so as to realize the efficient screening and design of additives such as friction improver and antirust agent.The advantage of molecular dynamics simulation is the ability to obtain the physical and chemical properties of metal-working fluids,such as viscosity and thermal conductivity,to simulate or reproduce the actual metal-working process,including the friction and lubrication procedure,especially the macroscopic properties of complex solid-liquid system containing nano-additives.Two methods will further provide the theoretical guidance for the optimization of functional and individualized formula of metal working fluid and the evaluation of high efficient performance,realizing from molecular scale to macro scale,and from microscopic properties to physicochemical behaviors,“bottom-up”design and development.