Abstract: 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.

Key words: metal-working fluids, quantum chemical calculation, molecular dynamics simulation, lubrication mechanism, nano-additive