eprintid: 14393
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/01/43/93
datestamp: 2023-11-10 03:28:58
lastmod: 2023-11-10 03:28:58
status_changed: 2023-11-10 01:56:47
type: article
metadata_visibility: show
creators_name: Khosravi, V.
creators_name: Mahmood, S.M.
creators_name: Hosseini, S.J.
creators_name: Rostami, A.
title: 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)
ispublished: pub
keywords: Adsorption; Calcite; Distribution functions; Hydrophilicity; Molecules; Quartz; Temperature; Wetting, Adsorption behaviour; Adsorption energies; Adsorption measurement; Atomistics; Measurements of; Pure water; Radial distribution functions; Temperature effect; Water adsorption; Wetting state, Molecular dynamics
note: cited By 1
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 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
date: 2021
publisher: John Wiley and Sons Inc
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85117014470&doi=10.1002%2fmawe.202000313&partnerID=40&md5=c873d7b581fd35e6530f0bb22e723095
id_number: 10.1002/mawe.202000313
full_text_status: none
publication: Materialwissenschaft und Werkstofftechnik
volume: 52
number: 10
pagerange: 1073-1079
refereed: TRUE
issn: 09335137
citation:   Khosravi, V. and Mahmood, S.M. and Hosseini, S.J. and Rostami, A.  (2021) 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).  Materialwissenschaft und Werkstofftechnik, 52 (10).  pp. 1073-1079.  ISSN 09335137