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dc.contributor.authorYang, Yafan
dc.contributor.authorQiao, Rui
dc.contributor.authorWang, Yifeng
dc.contributor.authorSun, Shuyu
dc.date.accessioned2020-11-22T05:12:45Z
dc.date.available2020-11-22T05:12:45Z
dc.date.issued2020-11-12
dc.date.submitted2020-07-07
dc.identifier.citationYang, Y., Qiao, R., Wang, Y., & Sun, S. (2020). Swelling pressure of montmorillonite with multiple water layers at elevated temperatures and water pressures: A molecular dynamics study. Applied Clay Science, 105924. doi:10.1016/j.clay.2020.105924
dc.identifier.issn0169-1317
dc.identifier.doi10.1016/j.clay.2020.105924
dc.identifier.urihttp://hdl.handle.net/10754/666050
dc.description.abstractThe swelling of clay at high temperature and pressure is important for applications including nuclear waste storage but is not well understood. A molecular dynamics study of the swelling of Na montmorillonite in water at several temperatures (T = 298, 400, and 500 K) and water environment pressures (Pe = 5 and 100 MPa) is reported here. Adopting a rarely used setup that enables swelling pressure to be resolved with an accuracy of ~1 MPa, the swelling pressure was computed at basal spacings 1.6–2.6 nm (or 2–5 water layers between neighboring clay sheets), which has not been widely studied before. At T = 298 K and Pe = 5 MPa, swelling pressure Ps oscillates at d-spacing d smaller than 2.2 nm and decays monotonically as d increases. Increasing T to 500 K but keeping Pe at 5 MPa, Ps remains oscillatory at small d, but its repulsive peak at d = 2.2 nm shifts to ~2.0 nm and Ps at different d-spacings can grow more attractive or repulsive. At d > 2.0 nm, Ps is weakened greatly. Keeping T at 500 K and increasing Pe to 100 MPa, Ps recovers toward that at T = 298 K and Pe = 5 MPa, however, the repulsive peak at d = 2.0 nm remains the same. The opposite effects of increasing temperature and pressure on the density and dielectric screening of water, which control ion correlations and thus double layer repulsion, are essential for understanding the observed swelling pressure at elevated temperatures and its response to environment pressures.
dc.description.sponsorshipThe authors greatly thank the support from King Abdullah University of Science and Technology (KAUST), Saudi Arabia through the grants BAS/1/1351-01-01 and URF/1/4074-01-01. The authors thank Mr. Do Yoon Moh for computing the dielectric constants of water at elevated temperatures. R.Q. acknowledge the support by US DOE through grant DE-NE0008806.
dc.publisherElsevier BV
dc.relation.urlhttps://linkinghub.elsevier.com/retrieve/pii/S0169131720304890
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Applied Clay Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Applied Clay Science, [, , (2020-11-12)] DOI: 10.1016/j.clay.2020.105924 . © 2020. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleSwelling pressure of montmorillonite with multiple water layers at elevated temperatures and water pressures: A molecular dynamics study
dc.typeArticle
dc.contributor.departmentEarth Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalApplied Clay Science
dc.rights.embargodate2022-11-12
dc.eprint.versionPost-print
dc.contributor.institutionDepartment of Mechanical Engineering, Virginia Tech, Blacksburg, VA 24061, United States.
dc.contributor.institutionSandia National Laboratories, Nuclear Waste Disposal & Analysis, Albuquerque, New Mexico, United States.
dc.identifier.pages105924
kaust.personYang, Yafan
kaust.personSun, Shuyu
kaust.grant.numberBAS/1/1351-01-01
kaust.grant.numberURF/1/4074-01-01
dc.date.accepted2020-11-04
dc.relation.issupplementedbyDOI:10.17632/swx8wtfj44.1
dc.identifier.eid2-s2.0-85096096950
refterms.dateFOA2020-12-13T07:16:14Z
display.relations<b>Is Supplemented By:</b><br/> <ul><li><i>[Dataset]</i> <br/> Sun, S. (2020). <i>Data for: Swelling Pressure of Montmorillonite with Multiple Water Layers at Elevated Temperatures and Water Pressures: A Molecular Dynamics Study</i> [Data set]. Mendeley. https://doi.org/10.17632/SWX8WTFJ44.1. DOI: <a href="https://doi.org/10.17632/swx8wtfj44.1" >10.17632/swx8wtfj44.1</a> HANDLE: <a href="http://hdl.handle.net/10754/666077">10754/666077</a></li></ul>
dc.date.published-online2020-11-12
dc.date.published-print2020-11


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