Hostname: page-component-cd9895bd7-7cvxr Total loading time: 0 Render date: 2024-12-26T22:16:18.531Z Has data issue: false hasContentIssue false
  • English
  • Français

Nanoscale Elastic Properties of Dry and wet Smectite

Published online by Cambridge University Press:  01 January 2024

Junfang Zhang ,
Marina Pervukhina  and
Michael B. Clennell
Junfang Zhang*
Affiliation:
CSIRO Energy, 26 Dick Perry Ave, Kensington, WA 6151, Australia
Marina Pervukhina
Affiliation:
CSIRO Energy, 26 Dick Perry Ave, Kensington, WA 6151, Australia
Michael B. Clennell
Affiliation:
CSIRO Energy, 26 Dick Perry Ave, Kensington, WA 6151, Australia
*
*E-mail address of corresponding author: Junfang.Zhang@csiro.au
Rights & Permissions [Opens in a new window]

Abstract

Core share and HTML view are not available for this content. However, as you have access to this content, a full PDF is available via the ‘Save PDF’ action button.

The nanoscale elastic properties of moist clay minerals are not sufficiently understood. The aim of the present study was to understand the fundamental mechanism for the effects of water and pore size on clay mineral (K+-smectite) elastic properties using the General Utility Lattice Program (GULP) with the minimum energy configurations obtained from molecular dynamics (MD) simulations. The simulation results were compared to an ideal configuration with transversely isotropic symmetry and were found to be reasonably close. The pressures computed from the MD simulations indicated that the changes due to water in comparison to the dry state varied with the water content and pore size. For pore sizes of around 0.8–1.0 nm, the system goes through a process where the normal pressure is decreased and reaches a minimum as the water content is increased. The minimum normal pressure occurs at water contents of 8 wt.% and 15 wt.% for pore sizes of around 0.8 nm and 1 nm, respectively. Further analyses of the interaction energies between water and K+-smectite and between water and water revealed that the minimum normal pressure corresponded to the maximum rate of slope change of the interaction energies (the second derivative of the interaction energies with respect to the water content). The results indicated that in the presence of water the in-plane stiffness parameters were more correlated to the pressure change that resulted from the interplay between the interactions of water with K+-smectite and the interactions of water with water rather than the water content. The in-plane stiffness parameters were much higher than the out-of-plane parameters. Elastic wave velocities for the P and S waves (VP and VS) in the dry K+-smectite with a pore size of ~1 nm were calculated to be 7.5 and 4.1 km/s, respectively. The P and S wave velocity ratio is key in the interpretation of seismic behavior and revealed that VP/VS = 1.64–1.83, which were values in favorable agreement with the experimental data. The results might offer insight into seismic research to predict the mechanical properties of minerals that are difficult to obtain experimentally and can provide complimentary information to interpret seismic surveys that can assist gas and oil exploration.

Keywords

Elastic PropertiesMolecular Dynamics SimulationNormal PressureP-wave and S-wave VelocitiesSmectite
Type
Article
Information
Clays and Clay Minerals , Volume 66 , Issue 3 , June 2018 , pp. 209 - 219
Copyright
Copyright © Clay Minerals Society 2018

References

Bailey, S.W., Brindley, G.W. and Brown, G., 1980 Structures of layer silicates, Chapter 1 Crystal Structures of Clay Minerals and Their X-ray Identification London Mineralogical Society 5.Google Scholar
Bayuk, I.O. Ammerman, M. and Chesnokov, E.M., 2007 Elastic moduli of anisotropic clay Geophysics 72 D107–D117.CrossRefGoogle Scholar
Benazzouz, B.K. and Zaoui, A., 2012 A nanoscale simulation study of the elastic behaviour in kaolinite clay under pressure Materials Chemistry and Physics 132 880–888.CrossRefGoogle Scholar
Berendsen, H.J.C. Grigera, J.R. and Straatsma, T.P., 1987 The missing term in effective pair potentials Journal of Physical Chemistry 91 6269–6271.CrossRefGoogle Scholar
Berendsen, H.J.C. Postma, J.P.M. Vangunsteren, W.F. Dinola, A. and Haak, J.R., 1984 Molecular-dynamics with coupling to an external bath Journal of Chemical Physics 81 3684–3690.CrossRefGoogle Scholar
Boek, E.S. Coveney, P.V. and Skipper, N.T., 1995 Monte Carlo molecular modeling studies of hydrated Li-, Na-, and K-smectites: Understanding the role of potassium as a clay swelling inhibitor Journal of the American Chemical Society 117 12608–12617.CrossRefGoogle Scholar
Brindley, G.W., Brindley, G.W. and Brown, G., 1980 Order-disorder in clay mineral structures, Chapter 2 Crystal Structures of Clay Minerals and Their X-ray Identification London Mineralogical Society 170.CrossRefGoogle Scholar
Carcione, J.M., 2000 A model for seismic velocity and attenuation in petroleum source rocks Geophysics 65 1080–1092.CrossRefGoogle Scholar
Carpenter, B.M. Kitajima, H. Sutherland, R. Townend, J. Toy, V.G. and Saffer, D.M., 2014 Hydraulic and acoustic properties of the active Alpine Fault, New Zealand: Laboratory measurements on DFDP-1 drill core Earth and Planetary Science Letters 390 45–51.CrossRefGoogle Scholar
Carrier, B. Vandamme, M. Pellenq, R.J.M. and Van Damme, H., 2014 Elastic properties of swelling clay particles at finite temperature upon hydration Journal of Physical Chemistry C 118 8933–8943.CrossRefGoogle Scholar
Chalmers, G.R.L. and Bustin, R.M., 2008 Lower Cretaceous gas shales in northeastern British Columbia, Part I: Geological controls on methane sorption capacity Bulletin of Canadian Petroleum Geology 56 1–21.CrossRefGoogle Scholar
Chen, G. Zhang, J. Lu, S. Pervukhina, M. Liu, K. Xue, Q. Tian, H. Tian, S. Li, J. Clennell, M.B. and Dewhurst, D.N., 2016 Adsorption behavior of hydrocarbon on illite Energy & Fuels 30 9114–9121.CrossRefGoogle Scholar
Chesnokov, E.M. Tiwary, D.K. Bayuk, I.O. Sparkman, M.A. and Brown, R.L., 2009 Mathematical modelling of anisotropy of illite-rich shale Geophysical Journal International 178 1625–1648.CrossRefGoogle Scholar
Cook, J.E. Goodwin, L.B. Boutt, D.F. and Tobin, H.J., 2015 The effect of systematic diagenetic changes on the mechanical behavior of a quartz-cemented sandstone Geophysics 80 D145–D160.CrossRefGoogle Scholar
Cygan, R.T. Liang, J.J. and Kalinichev, A.G., 2004 Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field Journal of Physical Chemistry B 108 1255–1266.CrossRefGoogle Scholar
Ebrahimi, D. Pellenq, R.J.M. and Whittle, A.J., 2012 Nanoscale elastic properties of montmorillonite upon water adsorption Langmuir 28 16855–16863.CrossRefGoogle ScholarPubMed
Ebrahimi, D. Whittle, A.J. and Pellenq, R.J.M., 2016 Effect of polydispersity of clay platelets on the aggregation and mechanical properties of clay at the mesoscale Clays and Clay Minerals 64 425–437.CrossRefGoogle Scholar
El Husseiny, A. and Vanorio, T., 2015 The effect of micrite content on the acoustic velocity of carbonate rocks Geophysics 80 L45–L55.CrossRefGoogle Scholar
Escamilla-Roa, E. Nieto, F. and Sainz-Diaz, C.I., 2016 Stability of the hydronium cation in the structure of illite Clays and Clay Minerals 64 413–424.CrossRefGoogle Scholar
Essmann, U. Perera, L. Berkowitz, M. L. Darden, T. Lee, H. and Pedersen, L. G., 1995 A smooth particle mesh Ewald method Journal of Chemical Physics 103 8577–8593.CrossRefGoogle Scholar
Ferrage, E., 2016 Investigation of the interlayer organization of water and ions in smectite from the combined use of diffraction experiments and molecular simulations. A review of methodology, applications, and perspectives Clays and Clay Minerals 64 348–373.CrossRefGoogle Scholar
Gale, J.D., 1997 Gulp: A computer program for the symmetryadapted simulation of solids Journal of the Chemical Society-Faraday Transactions 93 629–637.CrossRefGoogle Scholar
Gualtieri, A.F. Ferrari, S. Leoni, M. Grathoff, G. Hugo, R. Shatnawi, M. Paglia, G. and Billinge, S., 2008 Structural characterization of the clay mineral illite-1M Journal of Applied Crystallography 41 402–415.CrossRefGoogle Scholar
Hantal, G. Brochard, L. Laubie, H. Ebrahimi, D. Pellenq, R.J.M. Ulm, F.J. and Coasne, B., 2014 Atomic-scale modelling of elastic and failure properties of clays Molecular Physics 112 1294–1305.CrossRefGoogle Scholar
Horn, R.G., 1990 Surface forces and their action in ceramic materials Journal of the American Ceramic Society 73 1117–1135.CrossRefGoogle Scholar
Hornby, B.E. Schwartz, L.M. and Hudson, J.A., 1994 Anisotropic effective-medium modeling of the elastic properties of shales Geophysics 59 1570–1583.CrossRefGoogle Scholar
Hulan, T. Kaljuvee, T. Stubna, I. and Trnik, A., 2016 Investigation of elastic and inelastic properties of Estonian clay from a locality in Kunda during thermal treatment Journal of Thermal Analysis and Calorimetry 124 1153–1159.CrossRefGoogle Scholar
Hulan, T. Trnik, A. Stubna, I. Bacik, P. Kaljuvee, T. and Vozar, L., 2015 Development of Young’s modulus of illitic clay during heating up to 1100 degrees C Materials Science-Medziagotyra 21 429–434.Google Scholar
Jankula, M. Hulan, T. Stubna, I. Ondruska, J. Podoba, R. Sin, P. Bacik, P. and Trnik, A., 2015 The influence of heat on elastic properties of illitic clay Radobica Journal of the Ceramic Society of Japan 123 874–879.CrossRefGoogle Scholar
Jeppson, T.N. and Tobin, H.J., 2015 San Andreas fault zone velocity structure at SAFOD at core, log, and seismic scales Journal of Geophysical Research-Solid Earth 120 4983–4997.CrossRefGoogle Scholar
Kalinichev, A.G. Liu, X.D. and Cygan, R.T., 2016 Introduction to a special issue on molecular computer simulations of clays and clay-water interfaces: Recent progress, challenges, and opportunities Clays and Clay Minerals 64 335–336.CrossRefGoogle Scholar
Khazanehdari, J. and McCann, C., 2005 Acoustic and petrophysical relationships in low-shale sandstone reservoir rocks Geophysical Prospecting 53 447–461.CrossRefGoogle Scholar
Kitamura, K. Takahashi, M. Mizoguchi, K. Masuda, K. Ito, H. and Song, S.R., 2010 Effects of pressure on pore characteristics and permeability of porous rocks as estimated from seismic wave velocities in cores from TCDP Hole-A Geophysical Journal International 182 1148–1160.CrossRefGoogle Scholar
Kleipool, L.M. Reijmer, J.J.G. Badenas, B. and Aurell, M., 2015 Variations in petrophysical properties along a mixed siliciclastic carbonate ramp (Upper Jurassic, Ricla, NE Spain) Marine and Petroleum Geology 68 158–177.CrossRefGoogle Scholar
Knuth, M.W. Tobin, H.J. and Marone, C., 2013 Evolution of ultrasonic velocity and dynamic elastic moduli with shear strain in granular layers Granular Matter 15 499–515.CrossRefGoogle Scholar
Lein, A.Y. Pimenov, N.V. Savvichev, A.S. Pavlova, G.A. Vogt, P.R. Bogdanov, Y.A. Sagalevich, A.M. and Ivanov, M.V., 2000 Methane as a source of organic matter and carbon dioxide of carbonates at a cold seep in the Norway Sea Geochemistry International 38 232–245.Google Scholar
Liu, D. Yuan, P. Liu, H.M. Li, T. Tan, D.Y. Yuan, W.W. and He, H.P., 2013 High-pressure adsorption of methane on montmorillonite, kaolinite and illite Applied Clay Science 85 25–30.CrossRefGoogle Scholar
Mazo, M.A. Manevitch, L.I. Gusarova, E.B. Berlin, A.A. Balabaev, N.K. and Rutledge, G.C., 2008 Molecular dynamics simulation of thermomechanical properties of montmorillonite crystal II. Hydrated montmorillonite crystal. Journal of Physical Chemistry C 112 17056–17062.Google ScholarPubMed
Militzer, B. Wenk, H.R. Stackhouse, S. and Stixrude, L., 2011 First-principles calculation of the elastic moduli of sheet silicates and their application to shale anisotropy American Mineralogist 96 125–137.CrossRefGoogle Scholar
Pellenq, R.J.M. Caillol, J.M. and Delville, A., 1997 Electrostatic attraction between two charged surfaces: A (N,V,T) Monte Carlo simulation Journal of Physical Chemistry B 101 8584–8594.CrossRefGoogle Scholar
Prasad, M. Kopycinska, M. Rabe, U. and Arnold, W., 2002 Measurement of Young’s modulus of clay minerals using atomic force acoustic microscopy Geophysical Research Letters 29 13–1-13-4.CrossRefGoogle Scholar
Renner, K. Henning, S. Moczo, J. Yang, M.S. Choi, H.J. and Pukanszky, B., 2007 Micromechanical deformation processes in PA/layered silicate nanocomposites: Correlation of structure and properties Polymer Engineering and Science 47 1235–1245.CrossRefGoogle Scholar
Ross, D.J.K. and Bustin, R.M., 2009 The importance of shale composition and pore structure upon gas storage potential of shale gas reservoirs Marine and Petroleum Geology 26 916–927.CrossRefGoogle Scholar
Sainz-Diaz, C.I. Hernandez-Laguna, A. and Dove, M.T., 2001 Theoretical modelling of cis-vacant and trans-vacant configurations in the octahedral sheet of illites and smectites Physics and Chemistry of Minerals 28 322–331.CrossRefGoogle Scholar
Sainz-Diaz, C.I. Palin, E.J. Dove, M.T. and Hernandez-Laguna, A., 2003 Monte Carlo simulations of ordering of Al, Fe, and Mg cations in the octahedral sheet of smectites and illites American Mineralogist 88 1033–1045.CrossRefGoogle Scholar
Sarout, J. Esteban, L. Delle Piane, C. Maney, B. and Dewhurst, D.N., 2014 Elastic anisotropy of Opalinus Clay under variable saturation and triaxial stress Geophysical Journal International 198 1662–1682.CrossRefGoogle Scholar
Sato, H. Ono, K. Johnston, C.T. and Yamagishi, A., 2005 First-principles studies on the elastic constants of a 1:1 layered kaolinite mineral American Mineralogist 90 1824–1826.CrossRefGoogle Scholar
Schon, J.H. Georgi, D.T. and Tang, X.M., 2006 Elastic wave anisotropy and shale distribution Petrophysics 47 239–249.Google Scholar
Schumann, K. Stipp, M. Behrmann, J.H. Klaeschen, D. and Schulte-Kortnack, D., 2014 P and S wave velocity measurements of water-rich sediments from the Nankai Trough, Japan Journal of Geophysical Research-Solid Earth 119 787–805.CrossRefGoogle Scholar
Skipper, N.T. Refson, K. and Mcconnell, J.D.C., 1991a Computer simulation of interlayer water in 2:1 clays Journal of Chemical Physics 94 7434–7445.CrossRefGoogle Scholar
Skipper, N.T. Soper, A.K. and Mcconnell, J.D.C., 1991b The structure of interlayer water in vermiculite Journal of Chemical Physics 94 5751–5760.CrossRefGoogle Scholar
Smith, D.E., 1998 Molecular computer simulations of the swelling properties and interlayer structure of cesium montmorillonite Langmuir 14 5959–5967.CrossRefGoogle Scholar
Van der Spoel, D. Lindahl, E. Hess, B. Groenhof, G. Mark, A.E. and Berendsen, H.J.C., 2005 Gromacs: Fast, flexible, and free Journal of Computational Chemistry 26 1701–1718.CrossRefGoogle ScholarPubMed
Vanorio, T. Prasad, M. and Nur, A., 2003 Elastic properties of dry clay mineral aggregates, suspensions and sandstones Geophysical Journal International 155 319–326.CrossRefGoogle Scholar
Wang, Z. Gelius, L.J. and Kong, F.N., 2009 Simultaneous core sample measurements of elastic properties and resistivity at reservoir conditions employing a modified triaxial cell - a feasibility study Geophysical Prospecting 57 1009–1026.CrossRefGoogle Scholar
Wang, Z.J. Wang, H. and Cates, M.E., 2001 Effective elastic properties of solid clays Geophysics 66 428–440.CrossRefGoogle Scholar
Wardle, R. and Brindley, G.W., 1972 Crystal-structures of pyrophyllite, 1Ttc, and of its dehydroxylate American Mineralogist 57 732–750.Google Scholar
Wenk, H.R. Lonardelli, I. Franz, H. Nihei, K. and Nakagawa, S., 2007 Preferred orientation and elastic anisotropy of illite-rich shale Geophysics 72 E69–E75.CrossRefGoogle Scholar
Witteveen, P. Ferrari, A. and Laloui, L., 2013 An experimental and constitutive investigation on the chemo-mechanical behaviour of a clay Geotechnique 63 244–255.CrossRefGoogle Scholar
Woodruff, W.F. Revil, A. Prasad, M. and Torres-Verdin, C., 2015 Measurements of elastic and electrical properties of an unconventional organic shale under differential loading Geophysics 80 D363–D383.CrossRefGoogle Scholar
Zhang, J.F. Clennell, M.B. Liu, K.Y. Pervukhina, M. Chen, G.H. and Dewhurst, D.N., 2016 Methane and carbon dioxide adsorption on illite Energy and Fuels 30 10643–10652.CrossRefGoogle Scholar
Zhang, W.N. Hu, H.X. Li, X.C. and Fang, Z.M., 2017 Changes in micromechanical properties of Na-montmorillonite caused by CO2/H2O sorption Computational Materials Science 129 178–183.CrossRefGoogle Scholar
Zhou, J.H. Lu, X.C. and Boek, E.S., 2016 Changes in the interlayer structure and thermodynamics of hydrated montmorillonite under basin conditions: Molecular simulation approaches Clays and Clay Minerals 64 503–511.CrossRefGoogle Scholar
Zou, C.N. Yang, Z. Zhu, R.K. Zhang, G.S. Hou, L.H. Wu, S.T. Tao, S.Z. Yuan, X.J. Dong, D.Z. Wang, Y.M. Wang, L. Huang, J.L. and Wang, S.F., 2015 Progress in China’s unconventional oil and gas exploration and development and theoretical technologies Acta Geologica Sinica-English Edition 89 938–971.Google Scholar