Freezing Effects on the Behavior of Diffused Double Layer Using Molecular Dynamics
Publication: Geo-Congress 2023
ABSTRACT
This study evaluates the behavior of diffused double layer (DDL) around cohesive clay particles under freezing temperatures using molecular dynamics. A better understanding of the physical molecular interactions related to the diffused double layer behavior between frozen soil and water is the key contributions of this study. The electrolyte system for this model is built by implementing the kaolinite system suggested by Bish combined with SPC/E water system in LAMMPS (large-scale atomic/molecular massively parallel simulator). Interactions between water and basal surfaces of kaolinite clay particles are studied due to its larger surface area compared to the clay edges. Simulations are proceeded under different temperatures ranging from 173 K (about –100°C) to 373 K (about 100°C) to capture the thermodynamics and diffused double layer behavior for the combined electrolyte system consisting of frozen soils and water. Quantitative analysis like radial distribution function is applied at the different temperatures to capture the variations in the behavior of diffused double layer. The results show a different pattern of thermodynamic properties but very similar radial distribution function analysis, which yields a minimal different behavior of diffused double layer for clay-water electrolyte system under freezing temperatures.
Get full access to this article
View all available purchase options and get full access to this chapter.
REFERENCES
Anderson, A. M., and Worster, M. G. (2014). “Freezing colloidal suspensions: periodic ice lenses and compaction.” Journal of Fluid Mechanics, 758, pp.786–808.
Aragones, J. L., MacDowell, L. G., and Vega, C. (2011). “Dielectric constant of ices and water: a lesson about water interactions.” The Journal of Physical Chemistry A, 115(23), pp. 5745–58.
Benazzouz, B. K., and Zaoui, A. (2012). “Thermal behaviour and superheating temperature of Kaolinite from molecular dynamics.” Applied Clay Science, 58, pp. 44–51.
Berendsen, H. J., Grigera, J. R., and Straatsma, T. P. (1987). “The missing term in effective pair potentials.” Journal of Physical Chemistry 91(24), pp. 6269–6271.
Bragov, A., Igumnov, L., Konstantinov, A., Lomunov, A., Filippov, A., Shmotin, Y., Didenko, R., and Krundaeva, A. A. (2015). “Investigation of strength properties of freshwater ice.” In EPJ Web of Conferences, Vol. 94, pp. 01070.
Broms, B. B., and Yao, L. Y. (1964). “Shear strength of a soil after freezing and thawing.” Journal of the Soil Mechanics and Foundations Division, 90(4), pp.1–25.
Calmels, F., and Allard, M. (2008). “Segregated ice structures in various heaved permafrost landforms through CT Scan.” Earth Surface Processes and Landforms: The Journal of the British Geomorphological Research Group, 33(2), pp.209–225.
Cao, C., Zhu, Z., Fu, T., and Liu, Z. (2018). “A constitutive model for frozen soil based on rate-dependent damage evolution.” International Journal of Damage Mechanics, 27(10), pp.1589–1600.
Chapman, D. L. (1913). “A contribution to the theory of electrocapillarity.” Phylosiphical Magazine, Vol. 25, No. 6, pp. 475–481
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.” The Journal of Physical Chemistry B, 108(4), pp. 1255–1266.
Demand, D., Selker, J. S., and Weiler, M. (2019). “Influences of macropores on infiltration into seasonally frozen soil.” Vadose Zone Journal, 18(1):1–4.
Dobinski, W. (2011). “Permafrost.” Earth-Science Reviews, 108(3-4):158–69.
Emersic, C., Connolly, P. J., Boult, S., Campana, M., and Li, Z. (2015). “Investigating the discrepancy between wet-suspension-and dry-dispersion-derived ice nucleation efficiency of mineral particles.” Atmospheric Chemistry and Physics, 15(19), pp.11311–11326.
Esmaeili-Falak, M., Katebi, H., and Javadi, A. A. (2020). “Effect of freezing on stress–strain characteristics of granular and cohesive soils.” Journal of Cold Regions Engineering, 34(2), p.05020001.
Galicia-Andrés, E., Oostenbrink, C., Gerzabek, M. H., and Tunega, D. (2021). “On the adsorption mechanism of humic substances on kaolinite and their microscopic structure.” Minerals, 11(10), pp. 1138.
Galicia-Andrés, E., Petrov, D., Gerzabek, M. H., Oostenbrink, C., and Tunega, D. (2019). Polarization effects in simulations of kaolinite–water interfaces. Langmuir, 35(47), pp. 15086–15099. https://doi.org/10.1021/acs.langmuir.9b02945.
Gold, L. W. (1970). “Process of failure in ice.” Canadian Geotechnical Journal, 7(4), pp. 405–413.
Gouy, G. (1910). “Sur la constitution de la charge electrique a la surface d’un electrolyte.” Anniue Physique (Paris), Vol. 9, No. 1, pp. 457–468.
Grim, R. E. (1953). Clay mineralogy. McGraw-Hill Book company, INC.
Gu, P., Yang, S., Liu, X., and Yang, G. (2020). “Development of a simple, molecular dynamics‐based method to estimate the thickness of electrical double layers.” Soil Science Society of America Journal, 84(2), pp. 494–501.
Hubbard, B. (1991). “Freezing-rate effects on the physical characteristics of basal ice formed by net adfreezing.” Journal of Glaciology, 37(127), pp.339–347.
John, M., Suominen, M., Kurvinen, E., Hasan, M., Sormunen, O. V., Kujala, P., Mikkola, A., and Louhi-Kultanen, M. (2019). “Separation efficiency and ice strength properties in simulated natural freezing of aqueous solutions.” Cold Regions Science and Technology, 158, pp.18–29.
Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W., and Klein, M. L. (1983). “Comparison of simple potential functions for simulating liquid water.” The Journal of Chemical Physics, 79(2), pp. 926–935.
Kasaai, M. R., and Farzaneh, M. (2004). “A critical review of evaluation methods of ice adhesion strength on the surface of materials.” In International Conference on Offshore Mechanics and Arctic Engineering, Vol. 37459, pp. 919–926.
Kozlowski, T., and Nartowska, E. (2013). “Unfrozen water content in representative bentonites of different origin subjected to cyclic freezing and thawing.” Vadose Zone Journal, 12(1).
Kristóf, T., Sarkadi, Z., Ható, Z., and Rutkai, G. (2018). “Simulation study of intercalation complexes of kaolinite with simple amides as primary intercalation reagents.” Computational Materials Science, 143, pp. 118–125.
Li, H., Song, S., Dong, X., Min, F., Zhao, Y., Peng, C., and Nahmad, Y. (2018). “Molecular dynamics study of crystalline swelling of montmorillonite as affected by interlayer cation hydration.” JOM, 70(4), pp. 479–484.
Li, Z., Chen, J., and Sugimoto, M. (2020). “Pulsed NMR measurements of unfrozen water content in partially frozen soil.” Journal of Cold Regions Engineering, 34(3):04020013.
Ma, Y., Lu, G., Shao, C., and Li, X. (2019). “Molecular dynamics simulation of hydrocarbon molecule adsorption on kaolinite (0 0 1) surface.” Fuel, 237, pp. 989–1002.
Mitchell, J. K., and Soga, K. (2005). Fundamentals of Soil Behavior. John Wiley & Sons, Inc., Hoboken, N.J., 592 p.
Papavasileiou, K. D., Michalis, V. K., Peristeras, L. D., Vasileiadis, M., Striolo, A., and Economou, I. G. (2018). “Molecular dynamics simulation of water-based fracturing fluids in kaolinite slit pores.” The Journal of Physical Chemistry C, 122(30), pp. 17170–17183.
Plimpton, S. (1995). “Fast parallel algorithms for short-range molecular dynamics.” Journal of Computational Physics, 117(1), pp. 1–9.
Pouvreau, M., Greathouse, J. A., Cygan, R. T., and Kalinichev, A. G. (2019). “Structure of hydrated kaolinite edge surfaces: DFT results and further development of the ClayFF classical force field with metal–O–H angle bending terms.” The Journal of Physical Chemistry C, 123(18), pp. 11628–11638.
Qiu, E., Wan, X., Qu, M., Zheng, L., Zhong, C., Gong, F., and Liu, L. (2020). “Estimating unfrozen water content in frozen soils based on soil particle distribution.” Journal of Cold Regions Engineering, 34(2):04020002.
Sosso, G. C., Tribello, G. A., Zen, A., Pedevilla, P., and Michaelides, A. (2016). “Ice formation on kaolinite: Insights from molecular dynamics simulations.” The Journal of Chemical Physics, 145(21), pp. 211927.
Sposito, G. (1989). “Surface reactions in natural aqueous colloidal systems.” Schweizerischer Chemiker-Verband, Vol. 43, pp. 169–176.
Tan, M., Mei, J., and Xie, J. (2021). “The formation and control of ice crystal and its impact on the quality of frozen aquatic products: A review.” Crystals, 11(1), p.68.
Uematsu, M., and Frank, E. U. (1980). “Static dielectric constant of water and steam.” Journal of Physical and Chemical Reference Data, 9(4):1291–306.
Wei, S., and Abdelaziz, S. L. (2022). “Temperature Effects on the Thickness of the Diffused Double Layer Using Molecular Dynamics.” In Geo-Congress, pp. 628–637.
Zhang, X., Sun, S. F., and Xue, Y. “Development and testing of a frozen soil parameterization for cold region studies.” Journal of Hydrometeorology, 8(4):690–701.
Information & Authors
Information
Published In
Geo-Congress 2023
Pages: 230 - 238
History
Published online: Mar 23, 2023
Authors
Metrics & Citations
Metrics
Citations
Download citation
If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download.