Abstract
The clay phase of many natural soils comprises a micro-structure of clay aggregates. These can be formed during sedimentation, due to van der Waals attraction between negatively charged particle surfaces in saltwater environments, or can occur in partially saturated soils where colloidal iron acts as a cementing agent. In order to understand the formation of clay aggregates and their role in affecting properties at the macroscale/continuum level, we have carried out multiscale analyses, initially considering the formation and properties of the aggregates. Nanoscale numerical simulations consider interactions between two clay platelets. The analyses focus on Wyoming montmorillonite (Na-smectite) and use the CLAYFF force field to describe pairwise interactions between ions within the clay and surrounding bulk water (i.e., Coulombic and van der Waals forces). The analyses establish the potential of mean force at different spacings between the layers for edge-to-edge and face-to-face interactions. The results are then used to calibrate the Gay-Berne (GB) potential that represents each platelet as a single-site ellipsoidal body. It is then possible to simulate the process of aggregation for an assembly of clay platelets in mesoscale simulations. These simulations find that aggregates of Na-smectite typically form in face-to-face stacks with 3–8 platelets. The particle assemblies become more ordered and exhibit more pronounced elastic anisotropy at higher confining pressures. The computed elastic stiffness properties are in good agreement with previously measured nanoindentation moduli over a wide range of clay-packing densities.
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References
Aghaei, A., Qomi, M.A., Kazemi, M., Khoei, A.: Stability and size-dependency of Cauchy-Born hypothesis in three-dimensional applications. Int. J. Solids Struct. 46, 1925–1936 (2009)
Andrade, J.E., Tu, X.: Multiscale framework for behavior prediction in granular media. Mech. Mater. 41, 652–669 (2009)
Bobko, C., Ulm, F.-J.: The nano-mechanical morphology of shale. Mech. Mater. 40, 318–337 (2008)
Chen, C.-T., Ball, V., de Almeida Gracio, J.J., SINGH, M.K., Toniazzo, V., Ruch, D., Buehler, M.J.: Self-assembly of tetramers of 5, 6-dihydroxyindole explains the primary physical properties of eumelanin: Experiment, simulation, and design. ACS Nano 7, 1524–1532 (2013)
Cundall, P.A., Strack, O.: The development of constitutive laws for soil using the distinct element method. Numer. Methods Geomech. 1, 289–317 (1979)
Cygan, R.T., Liang, J.-J., Kalinichev, A.G.: Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. J. Phys. Chem. B 108, 1255–1266 (2004)
Delafargue, A., Ulm, F.-J.: Explicit approximations of the indentation modulus of elastically orthotropic solids for conical indenters. Int. J. Solids Struct. 41, 7351–7360 (2004)
Derjaguin, B. V., and L. Landau.: The theory of stability of highly charged lyophobic sols and coalescence of highly charged particles in electrolyte solutions. Acta Phys. URSS 14, 633–52 (1941)
Dijkstra, M., Hansen, J., Madden, P.: Gelation of a clay colloid suspension. Phys. Rev. Lett. 75, 2236 (1995)
Ebrahimi, D., Whittle, A.J., Pellenq, R.J.-M.: Mesoscale properties of clay aggregates from potential of mean force representation of interactions between nanoplatelets. J. Chem. Phys. 140, 154309 (2014)
Gabriel, A.T., Meyer, T., Germano, G.: Molecular graphics of convex body fluids. J. Chem. Theory Comput. 4, 468–476 (2008)
Gay, J., Berne, B.: Modification of the overlap potential to mimic a linear site-site potential. J. Chem. Phys. 74, 3316–3319 (1981)
Israelachvili, J.N., Pashley, R.M. Molecular layering of water at surfaces and origin of repulsive hydration forces. Nature. 306(5940):249–250 (1983)
Kutter, S., Hansen, J.-P., Sprik, M., Boek, E.: Structure and phase behavior of a model clay dispersion: a molecular-dynamics investigation. J. Chem. Phys. 112, 311–322 (2000)
Lee, B.J., Fettweis, M., Toorman, E., Molz, F.J.: Multimodality of a particle size distribution of cohesive suspended particulate matters in a coastal zone. J. Geophys. Res.: Oceans 1978–2012, 117 (2012)
Lee, C., Scott, H.: The surface tension of water: a Monte Carlo calculation using an umbrella sampling algorithm. J. Chem. Phys. 73, 4591–4596 (1980)
McDowell, G., Bolton, M.: On the micromechanics of crushable aggregates. Geotechnique 48, 667–679 (1998)
Mystkowski, K., Środoń, J., Elsass, F.: Mean thickness and thickness distribution of smectite crystallites. Clay Miner. 35, 545–557 (2000)
Nitka, M., Combe, G., Dascalu, C., Desrues, J.: Two-scale modeling of granular materials: a DEM-FEM approach. Granular Matter 13, 277–281 (2011)
Pashley R.M., and Jacob N.I.: Molecular layering of water in thin films between mica surfaces and its relation to hydration forces. J. Colloid Interf Sci. 101(2) , 511–523 (1984)
Plimpton, S.: Fast parallel algorithms for short-range molecular dynamics. J. Computat. Phys. 117, 1–19 (1995)
Refson, K., Park, S.-H., Sposito, G.: Ab initio computational crystallography of 2: 1 clay minerals: 1. Pyrophyllite-1Tc. J. Phys. Chem. B 107, 13376–13383 (2003)
Teleman, O., Jönsson, B., Engström, S.: A molecular dynamics simulation of a water model with intramolecular degrees of freedom. Mol. Phys. 60, 193–203 (1987)
van der Spoel, D., Lindahl, E., Hess, B., Groenhof, G., Mark, A.E., Berendsen, H.J.: GROMACS: fast, flexible, and free. J. Comput. Chem. 26, 1701–1718 (2005)
Verwey, E. J. W., and J. Th G. Overbeek.: Theory of the stability of lyophobic colloids. Journal of Colloid Science 10(2):224–225 (1955)
Zhang, G., Germaine, J., Whittle, A., Ladd, C.: Index properties of a highly weathered old alluvium. Geotechnique 54, 441–451 (2004a)
Zhang, G., Germaine, J., Whittle, A., Ladd, C.: Soil structure of a highly weathered old alluvium. Geotechnique 54, 453–466 (2004b)
Zwanzig, R.W.: High-temperature equation of state by a perturbation method. I. nonpolar gases. J. Chem. Phys. 22, 1420–1426 (1954)
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The computational resources used for this project have been provided by the National Science Foundation through the Extreme Science and Engineering Discovery Environment (XSEDE) and the Texas Advanced Computing Center under Grant No. TG-DMR100028.
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Whittle, A.J., Ebrahimi, D., Pellenq, R.JM. (2016). Mesoscale Modeling and Properties of Clay Aggregates. In: Triantafyllidis, T. (eds) Holistic Simulation of Geotechnical Installation Processes. Lecture Notes in Applied and Computational Mechanics, vol 80. Springer, Cham. https://doi.org/10.1007/978-3-319-23159-4_12
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DOI: https://doi.org/10.1007/978-3-319-23159-4_12
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