eprintid: 15085
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/01/50/85
datestamp: 2023-11-10 03:29:42
lastmod: 2023-11-10 03:29:42
status_changed: 2023-11-10 01:58:36
type: article
metadata_visibility: show
creators_name: Adewumi Babatunde, K.
creators_name: Mamo Negash, B.
creators_name: Rashik Mojid, M.
creators_name: Ahmed, T.Y.
creators_name: Regassa Jufar, S.
title: Molecular simulation study of CO2/CH4 adsorption on realistic heterogeneous shale surfaces
ispublished: pub
keywords: Adsorption; Clay minerals; Kerogen; Molecular structure; Oil shale; Quartz, Adsorption behavior; Adsorption capacities; Adsorption studies; Current modeling; Molecular simulations; Shale formation; Simulation studies; Single components, Shale
note: cited By 21
abstract: Molecular simulation enjoys a high preference for use in adsorption studies. However, modeling and preparing a realistic shale topology remains a constraint. Majority of studies are performed using a single component, such as kerogen or montmorillonite, to represent shale surface. Where more than one component is used, they are not mixed but are at different ends of the nanopores. These surfaces do not bear similitude to actual shale surfaces in terms of heterogeneity and multiplicity of minerals. Moreover, disparities have been observed between simulation and experimental results. In this work, we propose a molecular shale model prepared from montmorillonite, type IID kerogen, quartz, and illite clay minerals. The results from the adsorption simulation studies on the shale model show that the model has higher adsorption capacity and surface area than the individual molecular models of kerogen, illite, or quartz. It was also observed that the proposed model had less free gas than adsorbed gas which is the actual situation in shale formations. The current model shows increased adsorption capacity up to about 48 more than other models used in this study. This new realistic model can serve to enhance the accuracy of adsorption simulations and thus present a better understanding of adsorption behaviors. Such improvement can also lead to increased accuracy in estimating the gas in place. © 2020 Elsevier B.V.
date: 2021
publisher: Elsevier B.V.
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85098056520&doi=10.1016%2fj.apsusc.2020.148789&partnerID=40&md5=ce4d364b91b3ab400df48dabeaac86d0
id_number: 10.1016/j.apsusc.2020.148789
full_text_status: none
publication: Applied Surface Science
volume: 543
refereed: TRUE
issn: 01694332
citation:   Adewumi Babatunde, K. and Mamo Negash, B. and Rashik Mojid, M. and Ahmed, T.Y. and Regassa Jufar, S.  (2021) Molecular simulation study of CO2/CH4 adsorption on realistic heterogeneous shale surfaces.  Applied Surface Science, 543.   ISSN 01694332