Water Weakening of Calcium Oxide

Rimsza, Jessica; Ilgen, Anastasia

doi:10.1021/acs.jpcc.2c01343

Water Weakening of Calcium Oxide

Journal Article · Tue May 24 00:00:00 EDT 2022 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.2c01343· OSTI ID:1872064

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Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Chemomechanical processes such as water weakening can control the permeability and deformation of rocks and manmade materials. Here, atomistic modeling and nanomechanical experiments were used to identify molecular origins of chemomechanical effects in calcium oxide (CaO) and its effect on observed elastic, plastic, and brittle deformation. Classical molecular dynamics simulations with the bond order-based reactive force-field ReaxFF were used to assess brittle fracture. In the presence of water, CaO fractured earlier and more often during quasi-static loading, with a calculated reduction in fracture toughness of ~80% associated with changes in the stress distribution around the crack tip. Experimentally, elastic and plastic deformation of CaO surfaces exposed to water was assessed experimentally using in situ liquid nanoindentation. Nanoindentation showed that following exposure to water, the contact hardness decreased by 1–2 orders of magnitude and decreased the modulus by 2–3 orders of magnitude due to surface hydroxylation. Furthermore, the strong chemomechanical effects on the mechanical processes in CaO suggests that minerals with similar structures may exhibit comparable effects, influencing the stability of cements and geomaterials.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 1872064

Report Number(s):: SAND2022-7680J; 707107

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 22 Vol. 126; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (55)

Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Nanoindentation studies of the chemomechanical effect in sapphire Hainsworth, S. V.; Page, T. F. Journal of Materials Science, Vol. 29, Issue 21 https://doi.org/10.1007/bf00349944	journal	November 1994
Instrumented nanoindentation and 3D mechanistic modeling of a shale at multiple scales Bennett, Kane C.; Berla, Lucas A.; Nix, William D. Acta Geotechnica, Vol. 10, Issue 1 https://doi.org/10.1007/s11440-014-0363-7	journal	January 2015
Phase relations in the system CaOAl2O3SiO2H2O relevant to metakaolin - calcium hydroxide hydration de Silva, P. S.; Glasser, F. P. Cement and Concrete Research, Vol. 23, Issue 3 https://doi.org/10.1016/0008-8846(93)90014-z	journal	May 1993
A study on the hydration products of a non-expansive sulfoaluminate cement Kasselouri, V.; Tsakiridis, P.; Malami, Ch. Cement and Concrete Research, Vol. 25, Issue 8 https://doi.org/10.1016/0008-8846(95)00168-9	journal	December 1995
Basic sites and reducing sites of calcium oxide and their catalytic activities Iizuka, T. Journal of Catalysis, Vol. 22, Issue 1 https://doi.org/10.1016/0021-9517(71)90273-9	journal	July 1971
Singular behaviour at the end of a tensile crack in a hardening material Hutchinson, J. W. Journal of the Mechanics and Physics of Solids, Vol. 16, Issue 1 https://doi.org/10.1016/0022-5096(68)90014-8	journal	January 1968
Wettability of molten sodium sulfate salt on nanoscale calcium oxide surface in high-temperature thermochemical energy storage Chen, Qicheng; Zhang, Yingjin; Ding, Yulong Applied Surface Science, Vol. 505 https://doi.org/10.1016/j.apsusc.2019.144550	journal	March 2020
Atomistic mechanisms study of the carbonation reaction of CaO for high-temperature CO2 capture Wang, Nana; Feng, Yuchuan; Guo, Xin Applied Surface Science, Vol. 532 https://doi.org/10.1016/j.apsusc.2020.147425	journal	December 2020
Does microstructure matter for statistical nanoindentation techniques? Ulm, Franz-Josef; Vandamme, Matthieu; Jennings, Hamlin M. Cement and Concrete Composites, Vol. 32, Issue 1 https://doi.org/10.1016/j.cemconcomp.2009.08.007	journal	January 2010
Nanogeochemistry: Nanostructures, emergent properties and their control on geochemical reactions and mass transfers Wang, Yifeng Chemical Geology, Vol. 378-379 https://doi.org/10.1016/j.chemgeo.2014.04.007	journal	June 2014
Molecular dynamics study on the mechanical properties of Portland cement clinker phases Tavakoli, Davoud; Tarighat, Amir Computational Materials Science, Vol. 119 https://doi.org/10.1016/j.commatsci.2016.03.043	journal	June 2016
World cement production and environmental implications Uwasu, Michinori; Hara, Keishiro; Yabar, Helmut Environmental Development, Vol. 10 https://doi.org/10.1016/j.envdev.2014.02.005	journal	April 2014
A unified study of crack propagation in amorphous silica: Using experiments and simulations Rountree, C. L.; Prades, S.; Bonamy, D. Journal of Alloys and Compounds, Vol. 434-435 https://doi.org/10.1016/j.jallcom.2006.08.336	journal	May 2007
Interaction of NaOH solutions with silica surfaces Rimsza, J. M.; Jones, R. E.; Criscenti, L. J. Journal of Colloid and Interface Science, Vol. 516 https://doi.org/10.1016/j.jcis.2018.01.049	journal	April 2018
A practical guide for analysis of nanoindentation data Oyen, Michelle L.; Cook, Robert F. Journal of the Mechanical Behavior of Biomedical Materials, Vol. 2, Issue 4 https://doi.org/10.1016/j.jmbbm.2008.10.002	journal	August 2009
Strength increase of silica glass fibers by surface stress relaxation: A new mechanical strengthening method Lezzi, P. J.; Xiao, Q. R.; Tomozawa, M. Journal of Non-Crystalline Solids, Vol. 379 https://doi.org/10.1016/j.jnoncrysol.2013.07.033	journal	November 2013
Calcium oxide as high temperature CO2 sorbent: Effect of textural properties Chen, Chao; Yang, Seung-Tae; Ahn, Wha-Seung Materials Letters, Vol. 75 https://doi.org/10.1016/j.matlet.2012.02.015	journal	May 2012
Anomalous solid-like necking of confined water outflow in hydrophobic nanopores Gao, Yuan; Li, Mingzhe; Zhang, Haozhe Matter, Vol. 5, Issue 1 https://doi.org/10.1016/j.matt.2021.11.023	journal	January 2022
The effects of limestone characteristics and calcination temperature to the reactivity of the quicklime Moropoulou, Antonia; Bakolas, Asterios; Aggelakopoulou, Eleni Cement and Concrete Research, Vol. 31, Issue 4 https://doi.org/10.1016/s0008-8846(00)00490-7	journal	April 2001
A transferable interatomic potential for MgO from ab initio molecular dynamics Aguado, Andrés; Bernasconi, Leonardo; Madden, Paul A. Chemical Physics Letters, Vol. 356, Issue 5-6 https://doi.org/10.1016/s0009-2614(02)00326-3	journal	April 2002
Density functional theory calculations of adsorption of water at calcium oxide and calcium fluoride surfaces de Leeuw, N. H.; Purton, J. A.; Parker, S. C. Surface Science, Vol. 452, Issue 1-3 https://doi.org/10.1016/s0039-6028(00)00288-0	journal	May 2000
Nanoindentation of biological materials Ebenstein, Donna M.; Pruitt, Lisa A. Nano Today, Vol. 1, Issue 3 https://doi.org/10.1016/s1748-0132(06)70077-9	journal	August 2006
Interaction of Water with the CaO(001) Surface Fujimori, Yuichi; Zhao, Xunhua; Shao, Xiang The Journal of Physical Chemistry C, Vol. 120, Issue 10 https://doi.org/10.1021/acs.jpcc.6b00433	journal	January 2016
Hydration Structures of MgO, CaO, and SrO (001) Surfaces Ončák, Milan; Włodarczyk, Radosław; Sauer, Joachim The Journal of Physical Chemistry C, Vol. 120, Issue 43 https://doi.org/10.1021/acs.jpcc.6b07434	journal	October 2016
Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations Rimsza, J. M.; Yeon, Jejoon; van Duin, A. C. T. The Journal of Physical Chemistry C, Vol. 120, Issue 43 https://doi.org/10.1021/acs.jpcc.6b07939	journal	October 2016
Interfacial Structure and Evolution of the Water–Silica Gel System by Reactive Force-Field-Based Molecular Dynamics Simulations Rimsza, J. M.; Du, Jincheng The Journal of Physical Chemistry C, Vol. 121, Issue 21 https://doi.org/10.1021/acs.jpcc.7b02734	journal	May 2017
Chemical Reactions of Portland Cement with Aqueous CO ₂ and Their Impacts on Cement’s Mechanical Properties under Geologic CO ₂ Sequestration Conditions Li, Qingyun; Lim, Yun Mook; Flores, Katharine M. Environmental Science & Technology, Vol. 49, Issue 10 https://doi.org/10.1021/es5063488	journal	May 2015
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G. The Journal of Physical Chemistry B, Vol. 108, Issue 4 https://doi.org/10.1021/jp0363287	journal	January 2004
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation Chenoweth, Kimberly; van Duin, Adri C. T.; Goddard, William A. The Journal of Physical Chemistry A, Vol. 112, Issue 5 https://doi.org/10.1021/jp709896w	journal	February 2008
Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics Manzano, Hegoi; Pellenq, Roland J. M.; Ulm, Franz-Josef Langmuir, Vol. 28, Issue 9 https://doi.org/10.1021/la204338m	journal	February 2012
Chemical Effects on Subcritical Fracture in Silica From Molecular Dynamics Simulations Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J. Journal of Geophysical Research: Solid Earth, Vol. 123, Issue 11 https://doi.org/10.1029/2018jb016120	journal	November 2018
Water properties under nano-scale confinement Knight, Andrew W.; Kalugin, Nikolai G.; Coker, Eric Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-44651-z	journal	June 2019
Sintering of calcium oxide (CaO) during CO2 chemisorption: a reactive molecular dynamics study Zhang, Luzheng; Lu, Yongqi; Rostam-Abadi, Massoud Physical Chemistry Chemical Physics, Vol. 14, Issue 48 https://doi.org/10.1039/c2cp42209c	journal	January 2012
Water as a tuneable solvent: a perspective Breynaert, Eric; Houlleberghs, Maarten; Radhakrishnan, Sambhu Chemical Society Reviews, Vol. 49, Issue 9 https://doi.org/10.1039/c9cs00545e	journal	January 2020
Interfacial reactions of Cu( ii ) adsorption and hydrolysis driven by nano-scale confinement Knight, Andrew W.; Ilani-Kashkouli, Poorandokht; Harvey, Jacob A. Environmental Science: Nano, Vol. 7, Issue 1 https://doi.org/10.1039/c9en00855a	journal	January 2020
Defining silica–water interfacial chemistry under nanoconfinement using lanthanides Ilgen, Anastasia G.; Kabengi, Nadine; Leung, Kevin Environmental Science: Nano, Vol. 8, Issue 2 https://doi.org/10.1039/d0en00971g	journal	January 2021
A reactive molecular dynamics simulation of the silica-water interface Fogarty, Joseph C.; Aktulga, Hasan Metin; Grama, Ananth Y. The Journal of Chemical Physics, Vol. 132, Issue 17 https://doi.org/10.1063/1.3407433	journal	May 2010
Phonon and elastic instabilities in rocksalt calcium oxide under pressure: a first-principles study Zhang, Jingyun; Kuo, Jer-lai Journal of Physics: Condensed Matter, Vol. 21, Issue 1 https://doi.org/10.1088/0953-8984/21/1/015402	journal	December 2008
Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force Field Buehler, Markus J.; van Duin, Adri C. T.; Goddard, William A. Physical Review Letters, Vol. 96, Issue 9 https://doi.org/10.1103/PhysRevLett.96.095505	journal	March 2006
Achieving ultrahigh crack resistance in glass through humid aging Liu, Pengfei; Youngman, Randall E.; Jensen, Lars R. Physical Review Materials, Vol. 4, Issue 6 https://doi.org/10.1103/physrevmaterials.4.063606	journal	June 2020
Capillary Force Disturbances on a Partially Submerged Cylindrical Micromanipulator Gauthier, M.; Nourine, M. IEEE Transactions on Robotics, Vol. 23, Issue 3 https://doi.org/10.1109/tro.2007.898964	journal	June 2007
Statistical Indentation Techniques for Hydrated Nanocomposites: Concrete, Bone, and Shale Ulm, Franz-Josef; Vandamme, Matthieu; Bobko, Chris Journal of the American Ceramic Society, Vol. 90, Issue 9 https://doi.org/10.1111/j.1551-2916.2007.02012.x	journal	September 2007
Crack propagation in silica from reactive classical molecular dynamics simulations Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J. Journal of the American Ceramic Society, Vol. 101, Issue 4 https://doi.org/10.1111/jace.15292	journal	November 2017
Glass with hydration‐induced compressive stress profiles Gross, Timothy M.; Wu, Jingshi; Aaldenberg, Emily M. Journal of the American Ceramic Society, Vol. 105, Issue 4 https://doi.org/10.1111/jace.18191	journal	November 2021
An improved technique for determining hardness and elastic modulus using load and displacement sensing indentation experiments Oliver, W. C.; Pharr, G. M. Journal of Materials Research, Vol. 7, Issue 06, p. 1564-1583 https://doi.org/10.1557/jmr.1992.1564	journal	June 1992
Measurement of hardness and elastic modulus by instrumented indentation: Advances in understanding and refinements to methodology Oliver, W. C.; Pharr, G. M. Journal of Materials Research, Vol. 19, Issue 1 https://doi.org/10.1557/jmr.2004.19.1.3	journal	January 2004
Hydration effects on the micro-mechanical properties of bone Bembey, A. K.; Bushby, A. J.; Boyde, A. Journal of Materials Research, Vol. 21, Issue 8 https://doi.org/10.1557/jmr.2006.0237	journal	August 2006
Poroelastic nanoindentation responses of hydrated bone Oyen, Michelle L. Journal of Materials Research, Vol. 23, Issue 5 https://doi.org/10.1557/jmr.2008.0156	journal	May 2008
Compressive testing of single yeast cells in liquid environment using a nanoindentation system Arfsten, J.; Bradtmöller, C.; Kampen, I. Journal of Materials Research, Vol. 23, Issue 12 https://doi.org/10.1557/jmr.2008.0383	journal	December 2008
Geomechanics Field and Laboratory Characterization of the Woodford Shale: The Next Gas Play Abousleiman, Younane N.; Tran, Minh Ha; Hoang, Son SPE Annual Technical Conference and Exhibition https://doi.org/10.2118/110120-MS	conference	April 2013
Nano to Macro Mechanical Characterization of Shale Kumar, Vikas; Sondergeld, Carl H.; Rai, Chandra Shekhar SPE Annual Technical Conference and Exhibition https://doi.org/10.2118/159804-MS	conference	April 2013
Mechanisms of Silica Fracture in Aqueous Electrolyte Solutions Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J. Frontiers in Materials, Vol. 6 https://doi.org/10.3389/fmats.2019.00079	journal	April 2019
Water-Weakening Effects on the Mechanical Behavior of Different Rock Types: Phenomena and Mechanisms Cai, Xin; Zhou, Zilong; Liu, Kewei Applied Sciences, Vol. 9, Issue 20 https://doi.org/10.3390/app9204450	journal	October 2019

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