TY  - JOUR
EP  - 1079
PB  - John Wiley and Sons Inc
SN  - 09335137
SP  - 1073
TI  - An atomistic investigation into water adsorption behavior on the surfaces of quartz (001) and calcite (001) Eine atomistische Untersuchung des Wasseradsorptionsverhaltens auf den Oberflächen von Quarz (001) und Calcit (001)
N1  - cited By 1
AV  - none
VL  - 52
JF  - Materialwissenschaft und Werkstofftechnik
A1  - Khosravi, V.
A1  - Mahmood, S.M.
A1  - Hosseini, S.J.
A1  - Rostami, A.
UR  - https://www.scopus.com/inward/record.uri?eid=2-s2.0-85117014470&doi=10.1002%2fmawe.202000313&partnerID=40&md5=c873d7b581fd35e6530f0bb22e723095
Y1  - 2021///
ID  - scholars14393
KW  - Adsorption; Calcite; Distribution functions; Hydrophilicity; Molecules; Quartz; Temperature; Wetting
KW  -  Adsorption behaviour; Adsorption energies; Adsorption measurement; Atomistics; Measurements of; Pure water; Radial distribution functions; Temperature effect; Water adsorption; Wetting state
KW  -  Molecular dynamics
N2  - 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 â??2.5 à . In addition, the temperature effect was observed into lesser adsorption energy by heating up the water toward itsâ?? boiling point. This study contributes to a wider insight into pure water adsorption features before designing complex microstructures. © 2021 Wiley-VCH GmbH
IS  - 10
ER  -