Interactions Between Hydrated Calcium Carbonate Surfaces at Nanoconfinement Conditions
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Accepted version
Supporting information
Author(s)
Brekke-Svaland, Goran
Bresme, Fernando
Type
Journal Article
Abstract
Calcium carbonate is one of the most abundant minerals on Earth and a component of natural biogenic materials and man-made cements. The interactions between hydrated calcium carbonate surfaces at nanometer confinement are relevant in dissolution and crystallization processes as well as in adsorption of organic fluids in natural reservoirs. In this work we quantify using atomistic molecular dynamics simulations the water mediated interactions between calcium carbonate surfaces at nanometer separations. We investigate two calcium carbonate polymorphs, calcite and aragonite. We show that the adsorption behavior of water on the (101̅4) surface of calcite and the (001) surface of aragonite is very different. These differences are reflected in intersurface forces between the two mineral surfaces. The interactions between surfaces feature an oscillatory behavior whose origin is connected to the structuring of water at an intersurface separation <1 nm. We observe adhesion between the surfaces and demonstrate that it can be reduced or eliminated in the case of aragonite, when the calcium carbonate surfaces are shifted out of registry. Our work highlights the sensitivity of mineral–mineral interactions to the topography of the mineral surface and the distinctive structure of liquid water in nanoconfinement, hence providing microscopic insight that might be relevant in biomineralization and gas sequestration processes.
Date Issued
2018-03-23
Date Acceptance
2018-03-23
Citation
JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 122 (13), pp.7321-7330
ISSN
1932-7447
Publisher
American Chemical Society
Start Page
7321
End Page
7330
Journal / Book Title
JOURNAL OF PHYSICAL CHEMISTRY C
Volume
122
Issue
13
Copyright Statement
© 2018 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, after peer review and technical editing by the publisher. To access the final edited and published work see https://dx.doi.org/10.1021/acs.jpcc.8b01557
Sponsor
Commission of the European Communities
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000429625600031&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Grant Number
642976
Subjects
Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Chemistry
Science & Technology - Other Topics
Materials Science
MOLECULAR-DYNAMICS SIMULATIONS
ATOMIC-FORCE MICROSCOPY
SIMPLE DENSE FLUIDS
SOLVATION FORCES
WATER INTERFACE
POLYMORPHS CALCITE
CACO3
INSIGHT
GROWTH
NANOPARTICLES
Publication Status
Published
Date Publish Online
2018-03-23