The adsorption measurement of various substances in presence of the reservoir minerals has been investigated in the last few years to describe the existing phenomena in the oil and gas energy-related sectors. However, there still needs further research to understand pure water adsorption behavior on reservoir minerals as the fundamental study. In this study, molecular dynamics simulation was carried out to investigate the adsorption behavior of water molecules on the surface of minerals. In this matter, composite integrated layers were built for quartz-water and calcite-water systems to conduct water adsorption calculations from ambient temperature to the reservoir temperature. Results illustrated less amount of water adsorption on quartz; however, the hydrophilicity of calcite surface by disturbing aqueous layers along with a distance of 1.5 à �2.5 à . In addition, the temperature effect was observed into lesser adsorption energy by heating up the water toward its� boiling point. This study contributes to a wider insight into pure water adsorption features before designing complex microstructures. © 2021 Wiley-VCH GmbH