Effects of crystal chemistry on adsorption, occurrence, and mobility of water in palygorskite tunnels
-
Jinhong Zhou
Abstract
Palygorskite is a fibrous magnesium-rich clay mineral with a typical tunnel structure, and its adsorption properties make it an ideal adsorbent for broad applications. Thus, revealing the confinement effects on tunnel species can help in understanding its adsorption properties. Grand canonical Monte Carlo and molecular dynamics simulations were performed to analyze the effects of the crystal chemistry of palygorskite on the adsorption, occurrence, and mobility of tunnel water. Water adsorption isotherm, distribution models, and mobility were achieved from these simulations. Zeolitic water emerges into the tunnels even at a low relative humidity (RH) (such as 5%) and completely fills the tunnels as the RH increases to 10%. In neutral palygorskite, the influence of the octahedral type on water adsorption is not obvious, but the influence of tunnel cations is obvious. The occupation of Na+ ions in tunnels can reduce the maximum water amount and affect the spatial distribution of zeolitic water. The water distribution in tunnels can be described by a two-zeolitic water-site model for neutral palygorskite and a one-zeolitic water-site model for the charged one. The zeolitic water confined in the tunnel presents very low mobility, and the appearance of Na+ ions in the charged palygorskite further reduces the mobility of zeolitic water. Compared with other clay minerals, the much lower water mobility of palygorskite implies that it may have a more efficient fixation on foreign molecules or ions in environmental applications.
Acknowledgments and Funding
We are grateful for the support from National Science Foundation of China (Nos. 42002036 and 92062213) and the financial support from the State Key Laboratory for Mineral Deposits Research. We are grateful to the High Performance Computing Center of Nanjing University for using the IBM Blade cluster system.
Reference cited
Alshameri, A., He, H., Zhu, J., Xi, Y., Zhu, R., Ma, L., and Tao, Q. (2018) Adsorption of ammonium by different natural clay minerals: Characterization, kinetics and adsorption isotherms. Applied Clay Science, 159, 83–93, https://doi.org/10.1016/j.clay.2017.11.007.Search in Google Scholar
Alvarez, A., Santaren, J., Esteban-Cubillo, A., and Aparicio, P. (2011) Current industrial applications of palygorskite and sepiolite. In E. Galàn and A. Singer, Eds., Developments in Clay Science, p. 281–298. Elsevier.Search in Google Scholar
Artioli, G. and Galli, E. (1994) The crystal structures of orthorhombic and monoclinic palygorskite. Materials Science Forum, 166-169, 647–652. https://doi.org/10.4028/www.scientific.net/MSF.166-169.647Search in Google Scholar
Benli, B., Du, H., and Celik, M.S. (2012) The anisotropic characteristics of natural fibrous sepiolite as revealed by contact angle, surface free energy, AFM and molecular dynamics simulation. Colloids and Surfaces. A, Physicochemical and Engineering Aspects, 408, 22–31, https://doi.org/10.1016/j.colsurfa.2012.04.018.Search in Google Scholar
Bergaya, F. and Lagaly, G. (2013) Handbook of Clay Science, 1752 p. Elsevier.Search in Google Scholar
Bradley, W. (1940) The structural scheme of attapulgite. American Mineralogist, 25, 405–410.Search in Google Scholar
Brigatti, M.F., Medici, L., and Poppi, L. (1996) Sepiolite and industrial waste-water purification: Removal of Zn2+ and Pb2+ from aqueous solutions. Applied Clay Science, 11, 43–54, https://doi.org/10.1016/0169-1317(96)00007-5.Search in Google Scholar
Bukas, V.J., Tsampodimou, M., Gionis, V., and Chryssikos, G.D. (2013) Synchronous ATR infrared and NIR-spectroscopy investigation of sepiolite upon drying. Vibrational Spectroscopy, 68, 51–60, https://doi.org/10.1016/j.vibspec.2013.05.009.Search in Google Scholar
Cai, Y.F. and Xue, J.Y. (2008) A study of adsorption and absorption mechanisms of copper in palygorskite. Clay Minerals, 43, 195–203, https://doi.org/10.1180/claymin.2008.043.2.04.Search in Google Scholar
Caturla, F., Molina-Sabio, M., and Rodriguez-Reinoso, F. (1999) Adsorption-desorption of water vapor by natural and heat-treated sepiolite in ambient air. Applied Clay Science, 15, 367–380, https://doi.org/10.1016/S0169-1317(99)00030-7.Search in Google Scholar
Chen, T., Liu, H., Li, J., Chen, D., Chang, D., Kong, D., and 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, 1017–1021, https://doi.org/10.1016/j.cej.2010.11.094.Search in Google Scholar
Chiari, G., Giustetto, R., and Ricchiardi, G. (2003) Crystal structure refinements of palygorskite and Maya Blue from molecular modelling and powder synchrotron diffraction. European Journal of Mineralogy, 15, 21–33, https://doi.org/10.1127/0935-1221/2003/0015-0021.Search in Google Scholar
Chisholm, S.W. (1992) Phytoplankton size. In P.G. Falkowski, A.D. Woodhead, and K. Vivirito, Eds., Primary Productivity and Biogeochemical Cycles in the Sea, p. 213–237. Springer.Search in Google Scholar
Cygan, R.T., Guggenheim, S., and Koster van Groos, A.F. (2004) Molecular models for the intercalation of methane hydrate complexes in montmorillonite clay. The Journal of Physical Chemistry B, 108, 15141–15149, https://doi.org/10.1021/jp037900x.Search in Google Scholar
Cygan, R.T., Greathouse, J.A., and Kalinichev, A.G. (2021) Advances in Clayff molecular simulation of layered and nanoporous materials and their aqueous interfaces. The Journal of Physical Chemistry C, 125, 17573–17589, https://doi.org/10.1021/acs.jpcc.1c04600.Search in Google Scholar
Drits, V.A. and Sokolova, G.V. (1971) Structure of palygorskite. American Institute of Physics, 16,183–185.Search in Google Scholar
Frost, R.L. and Ding, Z. (2003) Controlled rate thermal analysis and differential scanning calorimetry of sepiolites and palygorskites. Thermochimica Acta, 397, 119–128, https://doi.org/10.1016/S0040-6031(02)00228-9.Search in Google Scholar
Galan, E. (1996) Properties and applications of palygorskite-sepiolite clays. Clay Minerals, 31, 443–453, https://doi.org/10.1180/claymin.1996.031.4.01.Search in Google Scholar
Galan, E. and Carretero, M.I. (1999) A new approach to compositional limits for sepiolite and palygorskite. Clays and Clay Minerals, 47, 399–409, https://doi.org/10.1346/CCMN.1999.0470402.Search in Google Scholar
Garcia-Romero, E. and Suarez, M. (2010) On the chemical composition of sepiolite and palygorskite. Clays and Clay Minerals, 58, 1–20, https://doi.org/10.1346/ccmn.2010.0580101.Search in Google Scholar
Giustetto, R. and Chiari, G. (2004) Crystal structure refinement of palygorskite from neutron powder diffraction. European Journal of Mineralogy, 16, 521–532, https://doi.org/10.1127/0935-1221/2004/0016-0521.Search in Google Scholar
Harding, M.M. (2002) Metalligand geometry relevant to proteins and in proteins: sodium and potassium. Acta Crystallographica, D58, 872–874, https://doi.org/10.1107/s0907444902003712.Search in Google Scholar
Hayashi, H., Otsuka, R., and Imai, N. (1969) Infrared study of sepiolite and palygorskite on heating. American Mineralogist. Journal of Earth and Planetary Materials, 54, 1613–1624.Search in Google Scholar
Holmboe, M. and 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, 1001–1013, https://doi.org/10.1021/jp408884g.Search in Google Scholar
Jones, B. and Galán, E. (1988) Sepiolite and palygorskite. Reviews in Mineralogy, 19, 631.Search in Google Scholar
Kulbicki, G. (1959) High temperature phases in sepiolite, attapulgite and saponite. American Mineralogist. Journal of Earth and Planetary Materials, 44, 752–764.Search in Google Scholar
Li, J., Yan, L., Li, H., Li, W., Zha, F., and Lei, Z. (2015) Underwater superoleophobic palygorskite coated meshes for efficient oil/water separation. Journal of Materials Chemistry. A, Materials for Energy and Sustainability, 3, 14696–14702, https://doi.org/10.1039/C5TA02870A.Search in Google Scholar
Liu, B. and Smit, B. (2009) Comparative molecular simulation study of CO2/N2 and CH4/N2 separation in zeolites and metal-organic frameworks. Langmuir, 25, 5918–5926, https://doi.org/10.1021/la900823d.Search in Google Scholar
Lu, Y. and Wang, A. (2022) From structure evolution of palygorskite to functional material: A review. Microporous and Mesoporous Materials, 333, 111765, https://doi.org/10.1016/j.micromeso.2022.111765.Search in Google Scholar
Lv, G., Wang, X., Liao, L., Li, Z., and He, M. (2013) Simultaneous removal of low concentrations of ammonium and humic acid from simulated groundwater by vermiculite/palygorskite columns. Applied Clay Science, 86, 119–124, https://doi.org/10.1016/j.clay.2013.08.043.Search in Google Scholar
Manabe, S. and Wetherald, R.T. (1967) Thermal equilibrium of atmosphere with a given distribution of relative humidity. Journal of the Atmospheric Sciences, 24, 241–259, https://doi.org/10.1175/1520-0469(1967)024<0241:TEOTAW>2.0.CO;2.Search in Google Scholar
Michot, L.J., Ferrage, E., Jiménez-Ruiz, M., Boehm, M., and Delville, A. (2012) Anisotropic features of water and ion dynamics in synthetic Na- and Ca-smectites with tetrahedral layer charge. A combined quasi-elastic neutron-scattering and molecular dynamics simulations study. The Journal of Physical Chemistry C, 116, 16619–16633, https://doi.org/10.1021/jp304715m.Search in Google Scholar
Murray, H.H. (2000) Traditional and new applications for kaolin, smectite, and palygorskite: A general overview. Applied Clay Science, 17, 207–221, https://doi.org/10.1016/S0169-1317(00)00016-8.Search in Google Scholar
Newman, A. and Brown, G. (1987) The chemical constitution of clays. In A. Newman, Ed., Mineralogical Society Monograph, 6, 1–128.Search in Google Scholar
Ockwig, N.W., Greathouse, J.A., Durkin, J.S., Cygan, R.T., Daemen, L.L., and Nenoff, T.M. (2009) Nanoconfined water in magnesium-rich 2:1 phyllosilicates. Journal of the American Chemical Society, 131, 8155–8162, https://doi.org/10.1021/ja900812m.Search in Google Scholar
Ogorodova, L., Vigasina, M., Melchakova, L., Krupskaya, V., and Kiseleva, I. (2015) Thermochemical study of natural magnesium aluminum phyllosilicate: Palygorskite. The Journal of Chemical Thermodynamics, 89, 205–211, https://doi.org/10.1016/j.jct.2015.05.023.Search in Google Scholar
Plimpton, S. (1995) Fast parallel algorithms for short-range molecular dynamics. Journal of Computational Physics, 117, 1–19, https://doi.org/10.1006/jcph.1995.1039.Search in Google Scholar
Post, J.E. and Heaney, P.J. (2008) Synchrotron powder X-ray diffraction study of the structure and dehydration behavior of palygorskite. American Mineralogist, 93, 667–675, https://doi.org/10.2138/am.2008.2590.Search in Google Scholar
Preisinger, A. (1963) Clays and clay minerals. Earth Science Series 12, 365.Search in Google Scholar
Ramos-Castillo, C.M., Sanchez-Ochoa, F., Gonzalez-Sanchez, J., Tapia, A., and Canto, G. (2019) Hydrogen physisorption on palygorskite dehydrated channels: A van der Waals density functional study. International Journal of Hydrogen Energy, 44, 21936–21947, https://doi.org/10.1016/j.ijhydene.2019.06.114.Search in Google Scholar
Ruiz-Hitzky, E., Darder, M., Fernandes, F.M., Wicklein, B., Alcantara, A.C.S., and Aranda, P. (2013) Fibrous clays based bionanocomposites. Progress in Polymer Science, 38, 1392–1414, https://doi.org/10.1016/j.progpolymsci.2013.05.004.Search in Google Scholar
Serna, C.J. and Vanscoyoc, G.E. (1979) Infrared study of sepiolite and palygorskite surfaces, Developments in Sedimentology, 197–206. Elsevier.Search in Google Scholar
Singer, A., Huertos, E.G., and Galan, E. (2011) Developments in PalygorskiteSepiolite Research: A New Outlook on These Nanomaterials, 520 p. Elsevier.Search in Google Scholar
Suárez, M., García-Rivas, J., Morales, J., Lorenzo, A., García-Vicente, A., and García-Romero, E. (2022) Review and new data on the surface properties of palygorskite: A comparative study. Applied Clay Science, 216, 106311, https://doi.org/10.1016/j.clay.2021.106311.Search in Google Scholar
Tambach, T.J., Hensen, E.J.M., and Smit, B. (2004) Molecular simulations of swelling clay minerals. The Journal of Physical Chemistry B, 108, 7586–7596, https://doi.org/10.1021/jp049799h.Search in Google Scholar
Tien, P.-L. (1973) Palygorskite from Warren Quarry, Enderby, Leicestershire, England. Clay Minerals, 10, 27–34, https://doi.org/10.1180/claymin.1973.010.1.03.Search in Google Scholar
Tobilko, V., Spasonova, L., Kovalchuk, I., Kornilovych, B., and Kholodko, Y. (2019) Adsorption of Uranium (VI) from aqueous solutions by amino-functionalized clay minerals. Colloids and Interfaces, 3, 41–47.Search in Google Scholar
VanScoyoc, G.E., Serna, C., and Ahlrichs, J. (1979) Structural changes in palygorskite during dehydration and dehydroxylation. American Mineralogist, 64, 215–223.Search in Google Scholar
Wal, K., Rutkowski, P., and Stawiński, W. (2021) Application of clay minerals and their derivatives in adsorption from gaseous phase. Applied Clay Science, 215, 106323, https://doi.org/10.1016/j.clay.2021.106323.Search in Google Scholar
Weaver, C.E. and Pollard, L.D. (1973) Attapulgite and Palygorskite. In C.E. Weaver and L.D. Pollard, Eds. Developments in Sedimentology, vol. 15, 119–126. Elsevier.Search in Google Scholar
Xi, Y., Mallavarapu, M., and Naidu, R. (2010) Adsorption of the herbicide 2, 4-D on organo-palygorskite. Applied Clay Science, 49, 255–261, https://doi.org/10.1016/j.clay.2010.05.015.Search in Google Scholar
Yang, F.F. and Wang, A.Q. (2022) Recent researches on antimicrobial nanocomposite and hybrid materials based on sepiolite and palygorskite. Applied Clay Science, 219, 106454, https://doi.org/10.1016/j.clay.2022.106454.Search in Google Scholar
Ye, H.P., Chen, F.Z., Sheng, Y.Q., Sheng, G.Y., and Fu, J.M. (2006) Adsorption of phosphate from aqueous solution onto modified palygorskites. Separation and Purification Technology, 50, 283–290, https://doi.org/10.1016/j.seppur.2005.12.004.Search in Google Scholar
Zhang, L.H., Lu, X.C., Liu, X.D., Zhou, J.H., and Zhou, H.Q. (2014) Hydration and mobility of interlayer ions of (Nax,Cay)-montmorillonite: A molecular dynamics study. The Journal of Physical Chemistry C, 118, 29811–29821, https://doi.org/10.1021/jp508427c.Search in Google Scholar
Zhou, J., Lu, X., and Boek, E.S. (2016) Confined water in tunnel nanopores of sepiolite: Insights from molecular simulations. American Mineralogist, 101, 713–718, https://doi.org/10.2138/am-2016-5430.Search in Google Scholar
© 2023 by Mineralogical Society of America
Articles in the same Issue
- Passive carbon sequestration associated with wollastonite mining, Adirondack Mountains, New York
- Geochemical variation in biotite from the Devonian South Mountain Batholith, Nova Scotia: Constraints on emplacement pressure, temperature, magma redox state and the development of a magmatic vapor phase (MVP)
- Nanostructural domains in martian apatites that record primary subsolidus exsolution of halogens: Insights into nakhlite petrogenesis
- Magnetism and equation of states of fcc FeHx at high pressure
- Hydrothermal alteration of magmatic titanite: Implications for REE remobilization and the formation of ion-adsorption HREE deposits, South China
- Effects of crystal chemistry on adsorption, occurrence, and mobility of water in palygorskite tunnels
- Temperature-induced densification in compressed basaltic glass revealed by in-situ ultrasonic measurements
- X-ray absorption spectroscopic study of Pd2+ on Ni site in pentlandite
- Twinning in hydrous wadsleyite: Symmetry relations, origin, and consequences
- An experimental crystallization of the Macusani obsidian in a thermal gradient with applications to lithium-rich granitic pegmatites
- Amorphous Mn2SiO4: A potential manganese phase in the stagnant slab
- The crystal structure of feitknechtite (β-MnOOH) and a new MnOOH polymorph
- Yakubovichite, CaNi2Fe3+(PO4)3, a new nickel phosphate mineral of non-meteoritic origin
- Book Review
Articles in the same Issue
- Passive carbon sequestration associated with wollastonite mining, Adirondack Mountains, New York
- Geochemical variation in biotite from the Devonian South Mountain Batholith, Nova Scotia: Constraints on emplacement pressure, temperature, magma redox state and the development of a magmatic vapor phase (MVP)
- Nanostructural domains in martian apatites that record primary subsolidus exsolution of halogens: Insights into nakhlite petrogenesis
- Magnetism and equation of states of fcc FeHx at high pressure
- Hydrothermal alteration of magmatic titanite: Implications for REE remobilization and the formation of ion-adsorption HREE deposits, South China
- Effects of crystal chemistry on adsorption, occurrence, and mobility of water in palygorskite tunnels
- Temperature-induced densification in compressed basaltic glass revealed by in-situ ultrasonic measurements
- X-ray absorption spectroscopic study of Pd2+ on Ni site in pentlandite
- Twinning in hydrous wadsleyite: Symmetry relations, origin, and consequences
- An experimental crystallization of the Macusani obsidian in a thermal gradient with applications to lithium-rich granitic pegmatites
- Amorphous Mn2SiO4: A potential manganese phase in the stagnant slab
- The crystal structure of feitknechtite (β-MnOOH) and a new MnOOH polymorph
- Yakubovichite, CaNi2Fe3+(PO4)3, a new nickel phosphate mineral of non-meteoritic origin
- Book Review