Most of the world’s metals are mined from hydrothermal ore deposits. Hydrothermal fluids are the key mass-transfer medium in forming ore deposits. This thesis investigates the behaviours of rare earth elements in chlorine- and sulfate- rich hydrothermal fluids with the method of molecular dynamic simulations. The results provide the knowledge about the how the metals will transport and precipitate in Earth’s crust and reveal evidence of the process related to the formation of ore deposits.