Metals are transported from mantle or lower crust to shallow crust via various kinds of chemical forms then form economic ores. Liquid-vapour-melt systems cover some types of ore deposits with economic importance such as porphyry, skarn and epithermal deposits. Reliable knowledge of metal partitioning in liquid-vapour-melt systems is essential in understanding the enrichment, transport and precipitation of metals and the formation of ore deposits. However, the paucity of experimental data, the difficulty in collecting data, and the lack of molecular-level understanding of the metal-carrying processes have hindered our understanding of ore-forming processes and the application to mineral exploration. In this project, we will use molecular dynamics to simulate the solubility of Au, Cu in different phases, calculate partitioning coefficients and apply these properties into geochemical model of the formation of ore deposits.