An atomistic investigation into water adsorption behavior on the surfaces of quartz (001) and calcite (001). Issue 10 (13th October 2021)

• Record Type: Journal Article
• Authors: Khosravi, V.; Mahmood, S.M.; Hosseini, S.J.; Rostami, A.
• Is Part Of: Materialwissenschaft und Werkstofftechnik. Volume 52:Issue 10(2021)
• Page Start: 1073
• Page End: 1079
• Publication Date: 2021-10-13
• Subjects: Molecular dynamics simulation -- Adsorption energy -- Radial distribution function -- Wetting state -- Temperature effect; Molekulardynamiksimulation -- Adsorptionsenergie -- Radiale Verteilungsfunktion -- Benetzungszustand -- Temperatureinfluss; Materials -- Periodicals; Materials -- Testing -- Periodicals; 620.1
• DOI: 10.1002/mawe.202000313
• Languages: English
• ISSNs: 0933-5137

Abstract

Abstract: 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 Å–2.5 Å. 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. Abstract : An atomistic study about calcite and quartz wetting state at four different temperatures was conducted by molecular dynamics simulation. The goal of this study was to elucidate the degree of hydrophilicity of minerals as a fundamental study. Approaches were outlined to clarify the interaction energy, structural changes, radial distribution function, and temperature effect.