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A Molecular Dynamics Simulation Study of Fe-Containing Palygorskite

Published online by Cambridge University Press:  01 January 2024

Zhijun Lu ,
Jinhong Zhou  and
Xiancai Lu
Zhijun Lu
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu, 210023, People’s Republic of China
Jinhong Zhou*
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu, 210023, People’s Republic of China
Xiancai Lu
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu, 210023, People’s Republic of China
*
*E-mail address of corresponding author: zjh12387@126.com
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Abstract

Fe is a common substituent in palygorskites (Plg), but its effect on the microscopic properties is unclear. In the current study, molecular dynamics (MD) simulations were carried out to investigate the effect of Fe on the properties of the nano-pores in Plg. The structures and dynamics of water and Na+ ions in the pores were computed by analyzing the MD trajectories. The results revealed that for both Fe-containing and ordinary Plg, zeolitic water molecules can diffuse into the pores with very low mobility whereas Mg-coordinated water fails to escape. Na+ ions show no obvious diffusivity because they are fixed above the Si–Osix-membered rings. Detailed comparison indicates that Fe-substitution has no significant influence on the pore properties of Plg.

Keywords

Fibrous clay mineralIronMolecular dynamics simulationPalygorskite

Information

Type
Article
Information
Clays and Clay Minerals , Volume 69 , Issue 4 , August 2021 , pp. 399 - 405
Copyright
Copyright © Clay Minerals Society 2021

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Footnotes

This paper is based on a presentation made during the 4th Asian Clay Conference, Thailand, June 2020.

References

Anderson, R., Ratcliffe, I., Greenwell, H. C., Williams, P., Cliffe, S., & Coveney, P. (2010). Clay swelling – a challenge in the oilfield. Earth-Science Reviews, 98(3), 201–216.CrossRefGoogle Scholar
Chang, F. R. C., Skipper, N. T., & Sposito, G. (1995). Computer-simulation of interlayer molecular-structure in sodium montmoril-lonite hydrates. Langmuir, 11, 2734–2741.CrossRefGoogle Scholar
Chen, T., Liu, H., Li, J., Chen, D., Chang, D., Kong, D., & Frost, R. L. (2011). Effect of thermal treatment on adsorption–desorption of ammonia and sulfur dioxide on palygorskite: Change of surface acid–alkali properties. Chemical Engineering Journal, 166(3), 1017–1021.CrossRefGoogle Scholar
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.CrossRefGoogle Scholar
Cygan, R. T., Greathouse, J. A., Heinz, H., & Kalinichev, A. G. (2009). Molecular models and simulations of layered materials. Journal of Materials Chemistry, 19(17), 2470–2481.CrossRefGoogle Scholar
Ferrage, E., Lanson, B., Sakharov, B. A., Geoffroy, N., Jacquot, E., & Drits, V. A. (2007). Investigation of dioctahedral smectite hydration properties by modeling of X-ray diffraction profiles: Influence of layer charge and charge location. American Mineralogist, 92(10), 1731–1743.CrossRefGoogle Scholar
Ferrage, E., Lanson, B., Michot, L. J., & Robert, J.-L. (2010). Hydration properties and interlayer organization of water and ions in synthetic Na-smectite with tetrahedral layer charge. Part 1. Results from X-ray diffraction profile modeling. The Journal of Physical Chemistry C, 114(10), 4515–4526.CrossRefGoogle Scholar
Fois, E., Gamba, A., & Tilocca, A. (2003). On the unusual stability of Maya blue paint: molecular dynamics simulations. Microporous and Mesoporous Materials, 57, 263–272.CrossRefGoogle Scholar
Frost, R. L., Xi, Y., & He, H. (2010). Synthesis, characterization of palygorskite supported zero-valent iron and its application for methylene blue adsorption. Journal of Colloid and Interface Science, 341(1), 153–161.CrossRefGoogle ScholarPubMed
Galán, E. (1996). Properties and applications of palygorskite-sepiolite clays. Clay Minerals, 31(4), 443–453.CrossRefGoogle Scholar
Gao, D., Chen, T., Wu, X., Huang, X., & Wang, J. (2009). Rheological properties of aqueous suspensions of palygorskite from Jiangsu and Anhui. Acta Petrologica et Mineralogica, 28(6), 665–669.Google Scholar
Giri, A. K., Teixeira, F., & Cordeiro, M. N. D. S. (2018). Structure and kinetics of water in highly confined conditions: A molecular dynamics simulation study. Journal of Molecular Liquids, 268, 625–636.CrossRefGoogle Scholar
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. Journal of Physical Chemistry C, 119(30), 17126–17136.CrossRefGoogle Scholar
Greathouse, J. A., Cygan, R. T., Fredrich, J. T., & Jerauld, G. R. (2016). Molecular dynamics simulation of diffusion and electrical conductivity in montmorillonite interlayers. Journal of Physical Chemistry C, 120(3), 1640–1649.CrossRefGoogle Scholar
Ho, T. A., Criscenti, L. J., & Greathouse, J. A. (2019). Revealing transition states during the hydration of clay minerals. The Journal of Physical Chemistry Letters, 10(13), 3704–3709.CrossRefGoogle ScholarPubMed
Holmboe, M., & Bourg, I. C. (2013). 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.CrossRefGoogle Scholar
Kumar, P. P., Kalinichev, A. G., & Kirkpatrick, R.J. (2007). Molecular dynamics simulation of the energetics and structure of layered double hydroxides intercalated with carboxylic acids. Journal of Physical Chemistry C, 111(36), 13517–13523.CrossRefGoogle Scholar
Liu, X.-D., & Lu, X.-C. (2006). A thermodynamic understanding of clay-swelling inhibition by potassium ions. Angewandte Chemie International Edition, 45(38), 6300–6303.CrossRefGoogle ScholarPubMed
Liu, X., Lu, X., Wang, R., & Zhou, H. (2008). Effects of layer-charge distribution on the thermodynamic and microscopic properties of Cs-smectite. Geochimicaet Cosmochimica Acta, 72(7), 1837–1847.CrossRefGoogle Scholar
Liu, H., Chen, T., Chang, D., Chen, D., Qing, C., Xie, J., & Frost, R. L. (2013). The difference of thermal stability between Fe-substituted palygorskite and Al-rich palygorskite. Journal of Thermal Analysis and Calorimetry, 111(1), 409–415.CrossRefGoogle Scholar
Liu, P., Wei, G., Liang, X., Chen, D., He, H., Chen, T., Xi, Y., Chen, H., Han, D., & Zhu, J. (2018). Synergetic effect of Cu and Mn oxides supported on palygorskite for the catalytic oxidation of formaldehyde: Dispersion, microstructure, and catalytic performance. Applied Clay Science, 161, 265–273.CrossRefGoogle Scholar
Long, D., McDonald, A., Facheng, Y., Houjei, L., Zili, Z., & Xu, T. (1997). Palygorskite in palaeosols from the Miocene Xiacaowan formation of Jiangsu and Anhui provinces, PR China. Sedimentary Geology, 112(3-4), 281–295.CrossRefGoogle Scholar
Mulla, D. J., Cushman, J. H., & Low, P. F. (1984). Molecular-dynamics and statistical-mechanics of water near an uncharged silicate surface. Water Resources Research, 20, 619–628.CrossRefGoogle Scholar
Ockwig, N. W., Greathouse, J. A., Durkin, J. S., Cygan, R. T., Daemen, L. L., & Nenoff, T. M. (2009). Nanoconfined water in magnesium-rich 2: 1 phyllosilicates. Journal of the American Chemical Society, 131(23), 8155–8162.CrossRefGoogle ScholarPubMed
Plimpton, S. (1995). Fast parallel algorithms for short-range molecular dynamics. Journal of Computational Physics, 117(1), 1–19.CrossRefGoogle Scholar
Post, J. E., & Heaney, P. J. (2008). Synchrotron powder X-ray diffraction study of the structure and dehydration behavior of palygorskite. American Mineralogist, 93(4), 667–675.CrossRefGoogle Scholar
Rusmin, R., Sarkar, B., Biswas, B., Churchman, J., Liu, Y., & Naidu, R. (2016). Structural, electrokinetic and surface properties of activated palygorskite for environmental application. Applied Clay Science, 134, 95–102.CrossRefGoogle Scholar
Shariatmadari, H., Mermut, A. R., & Benke, M. B. (1999). Sorption of selected cationic and neutral organic molecules on palygorskite and sepiolite. Clays and Clay Minerals, 47(1), 44–53.CrossRefGoogle Scholar
Sheikhhosseini, A., Shirvani, M., Shariatmadari, H., Zvomuya, F., & Najafic, B. (2014). Kinetics and thermodynamics of nickel sorption to calcium-palygorskite and calcium-sepiolite: A batch study. Geoderma, 217, 111–117.CrossRefGoogle Scholar
Singer, A. & Galán, E. (2000). Palygorskite-sepiolite: Occurrences, Genesis and Uses. Elsevier, Amsterdam.Google Scholar
Singer, A., Huertos, E. G., & Galán, E. (2011). Developments in Palygorskite-Sepiolite Research: A New Outlook on these Nanomaterials. Elsevier, Amsterdam.Google Scholar
Skipper, N. T., Refson, K., & McConnell, J. D. C. (1991). Computer-simulation of interlayer water in 2-1 clays. Journal of Chemical Physics, 94, 7434–7445.CrossRefGoogle Scholar
Teppen, B. J., Rasmussen, K., Bertsch, P. M., Miller, D. M., & Schäfer, L. (1997). Molecular dynamics modeling of clay minerals. 1. Gibbsite, kaolinite, pyrophyllite, and beidellite. The Journal of Physical Chemistry B, 101(9), 1579–1587.CrossRefGoogle Scholar
Titiloye, J. O., & Skipper, N. T. (2001). Molecular dynamics simulation of methane in sodium montmorillonite clay hydrates at elevated pressures and temperatures. Molecular Physics, 99(10), 899–906.CrossRefGoogle Scholar
Underwood, T., Erastova, V., & Greenwell, H. C. (2016). Wetting effects and molecular adsorption at hydrated kaolinite clay mineral surfaces. The Journal of Physical Chemistry C, 120(21), 11433–11449.CrossRefGoogle Scholar
Wang, J., Kalinichev, A. G., & Kirkpatrick, R. J. (2006). Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study. Geochimica et Cosmochimica Acta, 70(3), 562–582.CrossRefGoogle Scholar
Yang, J., & Chen, J. (2004). Mineralogical characteristics of palygorskite from Xuyi, Jiangsu. Volcanology & Mineral Resources, 25(3), 190–196.Google Scholar
Yi, F. C., Li, H. J., Tian, X., & Zheng, Z. L. (1995). Mineralogy of palygorskite from the Jiangsu-Anhui border area. Acta Petrologica et Mineralogica, 14(3), 262–270.Google Scholar
Zhang, J., & Choi, S. K. (2006). Molecular dynamics simulation of methane in potassium montmorillonite clay hydrates. Journal of Physics B – Atomic Molecular and Optical Physics, 39(18), 3839–3848.CrossRefGoogle Scholar
Zhang, L., Lu, X., Liu, X., Zhou, J., & Zhou, H. (2014). Hydration and mobility of interlayer ions of (Nax, Cay)-montmorillonite: A molecular dynamics study. Journal of Physical Chemistry C, 118(51), 29811–29821.CrossRefGoogle Scholar
Zhou, J., Lu, X., & Boek, E. S. (2016). Confined water in tunnel nanopores of sepiolite: Insights from molecular simulations. American Mineralogist, 101(3), 713–718.CrossRefGoogle Scholar
Zhu, J., Zhang, P., Wang, Y., Wen, K., Su, X., Zhu, R., He, H., & Xi, Y. (2018). Effect of acid activation of palygorskite on their toluene adsorption behaviors. Applied Clay Science, 159, 60–67.CrossRefGoogle Scholar