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Confined water in tunnel nanopores of sepiolite: Insights from molecular simulations

  • Jinhong Zhou , Xiancai Lu EMAIL logo and Edo S. Boek
Published/Copyright: March 4, 2016
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American Mineralogist
From the journal American Mineralogist Volume 101 Issue 3

Abstract

Sepiolite is a type of magnesium-rich fibrous clay mineral. The unique fibrous structure endows it with various applications in many fields. Revealing the behavior of confined water in sepiolite nanopores is crucial to understand the macroscopic properties of sepiolite. Aiming to ascertain the distribution and dynamics of the confined water, molecular simulations using grand canonical Monte Carlo and molecular dynamics methods have been performed. We obtain the water adsorption isotherm, density distribution profiles, and dynamic information of the confined waters in sepiolite tunnels. We find that zeolitic water is very hard to be desorbed from sepiolite under ambient conditions. Based on the distribution profile and trajectories of the water, we reveal the accurate distribution sites and propose a new distribution model of the confined water including one bound water site and four zeolitic water sites, which are determined by sepiolite lattice. The zeolitic water at different sites can exchange freely and frequently, and thus these sites may be energetically similar. This model provides more fundamental understanding of the hydration of sepiolite, and highlights the water behaviors in the tunnel pores of microporous minerals, which are thought being controlled by the crystallographic structure. The much lower mobility of zeolitic water in sepiolite than that in montmorillonite implies that materials with nano-sized tunnel pores could have more efficient fixation on foreign molecules or ions in environmental applications than those layered materials with slit pores.

Keywords: Sepiolite; zeolitic water; adsorption isotherm; molecular dynamics; grand canonical Monte Carlo

Acknowledgments

We are grateful to the fruitful discussion with Randall T. Cygan. And we acknowledge National Science Foundation of China (nos. 41425009 and 41222015) 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.

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  1. Manuscript handled by Lynda Williams.

Received: 2015-5-20
Accepted: 2015-10-2
Published Online: 2016-3-4
Published in Print: 2016-3-1

© 2016 by Walter de Gruyter Berlin/Boston

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https://doi.org/10.2138/am-2016-5430
Keywords for this article
Sepiolite; zeolitic water; adsorption isotherm; molecular dynamics; grand canonical Monte Carlo

Articles in the same Issue

  1. Editorial
  2. The most-cited journal in mineralogy and petrology (and what scientists can learn from baseball)
  3. Fluids in the Crust
  4. Fluids in the crust during regional metamorphism: Forty years in the Waterville limestone
  5. Research Article
  6. Remanent magnetization, magnetic coupling, and interface ionic configurations of intergrown rhombohedral and cubic Fe-Ti oxides: A short survey
  7. Research Article
  8. Are covalent bonds really directed?
  9. Dana Medal Paper
  10. Constraints on the early delivery and fractionation of Earth’s major volatiles from C/H, C/N, and C/S ratios
  11. Crossroads in Earth and Planetary Materials
  12. Octahedral chemistry of 2:1 clay minerals and hydroxyl band position in the near-infrared: Application to Mars
  13. Special Collection: Advances in Ultrahigh-Pressure Metamorphism
  14. Multi-stage barite crystallization in partially melted UHP eclogite from the Sulu belt, China
  15. Spinels Renaissance: The Past, Present, and Future of those Ubiquitous Minerals and Materials
  16. Crystal chemistry of spinels in the system MgAl2O4-MgV2O4-Mg2VO4
  17. Spinels Renaissance: The Past, Present, and Future of those Ubiquitous Minerals and Materials
  18. Magnetite spherules in pyroclastic iron ore at El Laco, Chile
  19. Special Collection: Apatite: A Common Mineral, Uncommonly Versatile
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  23. Special Collection: Perspectives on Origins and Evolution of Crustal Magmas
  24. Dynamics and thermodynamics of magma mixing: Insights from a simple exploratory model
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  26. Geochemistry, petrologic evolution, and ore deposits of the Miocene Bodie Hills Volcanic Field, California and Nevada
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