Freezing Mechanism of Water in Clay Nanopores Using Molecular Dynamics
Publication: Cold Regions Engineering 2024: Sustainable and Resilient Engineering Solutions for Changing Cold Regions
ABSTRACT
This study evaluates the freezing mechanism of pure water inside nanopores confined by cohesive soil particles using molecular dynamics (MD). The key contribution of this study is to provide an assessment to better understand the physical and chemical particle interactions among water, ice, and clay surfaces within nanopores under supercooling temperatures. The nanopores were simulated by implementing coarse-grained kaolinite surfaces face-to-face with the milliwatt water model filled in between using LAMMPS (large-scale atomic/molecular massively parallel simulator). The distance between face-to-face kaolinite sheets was controlled to target the desired nanopore size with the implementation of the piston model. The isothermal–isobaric ensemble, NPT, was used as the thermostat with hybrid Lennard–Jones and Stillinger–Weber potentials for the simulations. Simulations proceeded under freezing temperatures from 220 K (about −53°C) to 190 K (about −83°C) to capture the whole evolvement of water crystallization within clay nanopores. CHILL+ algorithm was implemented to detect ice formation and distinguish different types of ice formed within nanopores. Ovito was used as a visualization tool to monitor the progress of crystallization and a descriptive method to observe the interactions within nanopores. The results showed that both hexagonal and cubic ice were formulated almost instantaneously within the clay nanopore at the temperature of 208 K (about −65°C) with 20% more cubic ice than hexagonal ice. Some water remained liquid even as the temperature dropped to 190 K (about −83°C).
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REFERENCES
Amorim, C. L. G., Lopes, R. T., Barroso, R. C., Queiroz, J. C., Alves, D. B., Perez, C. A., & Schelin, H. R. (2007). Effect of clay–water interactions on clay swelling by X-ray diffraction. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 580(1), 768-770.
Bish, D. L. (1993). Rietveld refinement of the kaolinite structure at 1.5 K. Clays and Clay Minerals, 41, 738-744.
Botan, A., Rotenberg, B., Marry, V., Turq, P., & Noetinger, B. (2011). Hydrodynamics in clay nanopores. The Journal of Physical Chemistry C, 115(32), 16109-16115.
Collin, M., Gin, S., Dazas, B., Mahadevan, T., Du, J., & Bourg, I. C. (2018). Molecular dynamics simulations of water structure and diffusion in a 1 nm diameter silica nanopore as a function of surface charge and alkali metal counterion identity. The Journal of Physical Chemistry C, 122(31), 17764-17776.
Cygan, R. T., Liang, J. J., & Kalinichev, A. G. (2004). Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. The Journal of Physical Chemistry B, 108(4), 1255-1266.
Desbois, G., Urai, J. L., & Kukla, P. A. (2009). Morphology of the pore space in claystones–evidence from BIB/FIB ion beam sectioning and cryo-SEM observations. eEarth Discussions, 4(1), 1-19.
Fripiat, J. J., Letellier, M., & Levitz, P. (1984). Interaction of water with clay surfaces. Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences, 311(1517), 287-299.
Greathouse, J. A., Hart, D. B., Bowers, G. M., Kirkpatrick, R. J., & Cygan, R. T. (2015). Molecular simulation of structure and diffusion at smectite–water interfaces: Using expanded clay interlayers as model nanopores. The Journal of Physical Chemistry C, 119(30), 17126-17136.
He, S., Palmer, J. C., & Qin, G. (2017). A non-equilibrium molecular dynamics study of methane transport in clay nano-pores. Microporous and Mesoporous Materials, 249, 88-96.
Holmboe, M., & Bourg, I. C. (2014). Molecular dynamics simulations of water and sodium diffusion in smectite interlayer nanopores as a function of pore size and temperature. The Journal of Physical Chemistry C, 118(2), 1001-1013.
Hsiao, Y. W., & Hedstrom, M. (2015). Molecular dynamics simulations of NaCl permeation in bihydrated montmorillonite interlayer nanopores. The Journal of Physical Chemistry C, 119(30), 17352-17361.
Jewett, A. I., Stelter, D., Lambert, J., Saladi, S. M., Roscioni, O. M., Ricci, M., … & Goodsell, D. S. (2021). Moltemplate: A tool for coarse-grained modeling of complex biological matter and soft condensed matter physics. Journal of molecular biology, 433(11), 166841.
Ladanyi, B. (1981, May). Mechanical behavior of frozen soils. In Proceedings of the International Symposium on the Mechanical Behavior of Structured Media (pp. 205-245).
Liu, J., Lin, C. L., & Miller, J. D. (2015). Simulation of cluster formation from kaolinite suspensions. International Journal of Mineral Processing, 145, 38-47.
Liu, J., Yang, P., & Yang, Z. J. (2021). Water and salt migration mechanisms of saturated chloride clay during freeze-thaw in an open system. Cold Regions Science and Technology, 186, 103277.
Low, P. F. (1961). Physical chemistry of clay-water interaction. Advances in agronomy, 13, 269-327.
Lundin, L. C. (1990). Hydraulic properties in an operational model of frozen soil. Journal of Hydrology, 118(1-4), 289-310.
Lutz, J. F., & Kemper, W. D. (1959). Intrinsic permeability of clay as affected by clay-water interaction. Soil science, 88(2), 83-90.
Mi, F., He, Z., Jiang, G., & Ning, F. (2022). Effects of marine environments on methane hydrate formation in clay nanopores: A molecular dynamics study. Science of The Total Environment, 852, 158454.
Molinero, V., & Moore, E. B. (2009). Water modeled as an intermediate element between carbon and silicon. The Journal of Physical Chemistry B, 113(13), 4008-4016.
Moore, E. B., Allen, J. T., & Molinero, V. (2012). Liquid-ice coexistence below the melting temperature for water confined in hydrophilic and hydrophobic nanopores. The Journal of Physical Chemistry C, 116(13), 7507-7514.
Moore, E. B., De La Llave, E., Welke, K., Scherlis, D. A., & Molinero, V. (2010). Freezing, melting and structure of ice in a hydrophilic nanopore. Physical Chemistry Chemical Physics, 12(16), 4124-4134.
Nguyen, A. H., & Molinero, V. (2015). Identification of clathrate hydrates, hexagonal ice, cubic ice, and liquid water in simulations: The CHILL+ algorithm. The Journal of Physical Chemistry B, 119(29), 9369-9376.
Oerter, E., Finstad, K., Schaefer, J., Goldsmith, G. R., Dawson, T., & Amundson, R. (2014). Oxygen isotope fractionation effects in soil water via interaction with cations (Mg, Ca, K, Na) adsorbed to phyllosilicate clay minerals. Journal of Hydrology, 515, 1-9.
Rotenberg, B. (2014). Water in clay nanopores. MRS Bulletin, 39(12), 1074-1081.
Shan, W., Qu, S., & Guo, Y. (2023). Hydrological–Thermal Coupling Simulation of Silty Clay during Unidirectional Freezing Based on the Discrete Element Method. Water, 15(7), 1338.
Shen, X., & Bourg, I. C. (2021). Molecular dynamics simulations of the colloidal interaction between smectite clay nanoparticles in liquid water. Journal of Colloid and Interface Science, 584, 610-621.
Stukowski, A. (2009). Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool. Modelling and simulation in materials science and engineering, 18(1), 015012.
Thompson, A. P., Aktulga, H. M., Berger, R., Bolintineanu, D. S., Brown, W. M., Crozier, P. S., … & Plimpton, S. J. (2022). LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Computer Physics Communications, 271, 108171.
Tournassat, C., Bourg, I. C., Holmboe, M., Sposito, G., & Steefel, C. I. (2016). Molecular dynamics simulations of anion exclusion in clay interlayer nanopores. Clays and Clay Minerals, 64, 374-388.
Wei, S., & Abdelaziz, S. L. (2022). Temperature Effects on the Thickness of the Diffused Double Layer Using Molecular Dynamics. In Geo-Congress 2022 (pp. 628-637).
Wei, S., & Abdelaziz, S. L. (2023). Freezing Effects on the Behavior of Diffused Double Layer Using Molecular Dynamics. In Geo-Congress 2023 (pp. 230-238).
Wolfe, L. H., & Thieme, J. O. (1964). Physical and thermal properties of frozen soil and ice. Society of Petroleum Engineers Journal, 4(01), 67-72.
Xiong, H., & Devegowda, D. (2022). Fluid Behavior in Clay-Hosted Nanopores with Varying Salinity: Insights into Molecular Dynamics. SPE Journal, 27(03), 1396-1410.
Xiong, H., Devegowda, D., & Huang, L. (2020). Water bridges in clay nanopores: mechanisms of formation and impact on hydrocarbon transport. Langmuir, 36(3), 723-733.
Zhan, S., Su, Y., Jin, Z., Wang, W., Cai, M., Li, L., & Hao, Y. (2020). Molecular insight into the boundary conditions of water flow in clay nanopores. Journal of Molecular Liquids, 311, 113292.
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Published online: May 9, 2024
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