Resolving diffusion in clay minerals at different time scales: Combination of experimental and modeling approaches

Applied Clay Science

Volumn 96, Issue , 2014, Pages 36-44

  Churakov, Sergey V ^a   Gimmi, Thomas ^a,b   Unruh, Tobias ^c,d   Van Loon, Luc R ^a   Juranyi, Fanni ^a  

^a PAUL SCHERRER INSTITUTE   (Switzerland)

^b UNIVERSITY OF BERN   (Switzerland)

^c TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^d Lehrstuhl für Kristallografie und Strukturphysik   (Germany)

Author keywords

2D confinement; Molecular dynamics; Montmorillonite; QENS; Restricted water diffusion

Indexed keywords

DATA PROCESSING; DIFFUSION IN LIQUIDS; MOLECULAR DYNAMICS; TIME MEASUREMENT;

2D CONFINEMENT; MOLECULAR DYNAMICS SIMULATIONS; MONTMORILLONITES (MT); QENS; QUASIELASTIC NEUTRON SCATTERING; THEORETICAL CALCULATIONS; TIME DEPENDENT BEHAVIOR; WATER DIFFUSION;

CLAY MINERALS;

CLAY MINERAL; COMPUTER SIMULATION; DIFFUSION; EXPERIMENTAL STUDY; MONTMORILLONITE; PORE SPACE; RANDOM WALK METHOD; TIME DEPENDENT BEHAVIOR; TIMESCALE; TORTUOSITY; TRANSPORT PROCESS;

EID: 84904042540     PISSN: 01691317     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.clay.2014.04.030     Document Type: Article

References (37)

1. Allen M.P., Tildesley D.J. Computer Simulations of Liquids 1987, Clarendon Press, Oxford.
2. Azuah R.T., Kneller L.R., Qiu Y., Tregenna-Piggott P.L.W., Brown C.M., Copley J.R.D., Dimeo R.M. DAVE: a comprehensive software suite for the reduction, visualization, and analysis of low energy neutron spectroscopic data. J. Res. Nat. Inst. Stand. Technol. 2009, 114:341.
3. Bée M. Quasielastic neutron scattering: principles and applications in solid state chemistry. Biology and Material Science 1988, Institute of Physics Publishing.
4. Berendsen H.J.C., Grigera J.R., Straatsma T.P. The missing term in effective pair potentials. J. Phys. Chem. 1987, 91:6269-6271.
5. Bordallo H.N., Aldridge L.P., Churchman G.J., Gates W.P., Telling M.T.F., Kiefer K., Fouquet P., Seydel T., Kimber S.A.J. Quasi-elastic neutron scattering studies on clay interlayer-space highlighting the effect of the cation in confined water dynamics. J. Phys. Chem. C 2008, 112:13982-13991.
6. Botan A., Rotenberg B., Marry V., Turq P., Noetinger B. Hydrodynamics in clay nanopores. J. Phys. Chem. C 2011, 115:16109-16115.
7. Bourg I.C., Sposito G., Bourg A.C.M. Tracer diffusion in compacted, water-saturated bentonite. Clay Clay Miner. 2006, 54:363-374.
8. Brigatti M.F., Galan E., Theng B.K.G. Structures and mineralogy of clay minerals. Handbook of Clay Science 2006, 19-86. Elsevier, (Chapter 2). F. Bergaya, B.K.G. Theng, G. Lagaly (Eds.).
9. Churakov S.V. Mobility of Na and Cs on montmorillonite surface under partially saturated conditions. Environ. Sci. Technol. 2013, 47:9816-9823.
10. Churakov S.V., Gimmi T. Up-scaling of molecular diffusion coefficients in clays: a two-step approach. J. Phys. Chem. C 2011, 115:6703-6714.
11. Cygan R.T., Liang J.-J., Kalinichev A.G. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. J. Phys. Chem. B 2004, 108:1255-1266.
12. Decher A. Bentonite der Insel Milos, Griechenland 1997, (Doctoral Thesis), T.H. Aachen, Germany.
13. Gates W.P., Bordallo H.N., Aldridge L.P., Seydel T., Jacobsen H., Marry V., Churchman G.J. Neutron time-of-flight quantification of water desorption isotherms of montmorillonite. J. Phys. Chem. C 2012, 5558-5570.
14. Gonzalez-Sanchez F., Van Loon L.R., Gimmi T., Jakob A., Glaus M.A., Diamond L.W. Self-diffusion of water and its dependence on temperature and ionic strength in highly compacted montmorillonite, illite and kaolinite. Appl. Geochem. 2008, 23:3840-3851.
15. González-Sánchez F., Gimmi T., Jurányi F., Van Loon L.R., Diamond L.W. Linking the diffusion of water in compacted clays at two different time scales: tracer through-diffusion and quasielastic neutron scattering. Environ. Sci. Technol. 2009, 43:3487-3493.
16. Hall P.L., Ross D.K. Incoherent neutron-scattering function for molecular-diffusion in lamellar systems. Mol. Phys. 1978, 1549-1554.
17. Holmboe M., Wold S., Jonsson M. Porosity investigation of compacted bentonite using XRD profile modeling. J. Contam. Hydrol. 2012, 128:19-32.
18. Kosakowski G., Churakov S.V., Thoenen T. Diffusion of Na and Cs in montmorillonite. Clay Clay Miner. 2008, 56:190-206.
19. Kozaki T., Inada K., Sato S., Ohashi H. Diffusion mechanism of chloride ions in sodium montmorillonite. J. Contam. Hydrol. 2001, 47:159-170.
20. LaBolle E.M., Quastel J., Fogg G.E., Granver J. Diffusion processes in composite porous media and their numerical integration by random walks: generalized stochastic differential equations with discontinuous coefficients. Water Resour. Res. 2000, 42:651-662.
21. LAMMPS http://lammps.sandia.gov/.
22. Lechner R.E. Observation-time dependent structural information from quasielastic neutron scattering. Physica B 2001, 301:83-93.
23. Malikova N., Cadene A., Marry V., Dubois E., Turq P. Diffusion of water in clays on the microscopic scale: modeling and experiment. J. Phys. Chem. B 2006, 110:3206-3214.
24. Malikova N., Longeville S., Zanotti J.-M., Dubois E., Marry V., Turq P., Ollivier J. Signature of low-dimensional diffusion in complex systems. Phys. Rev. Lett. 2008, 101:265901.
25. Mamontov E. Dynamics of surface water in ZrO2 studied by quasielastic neutron scattering. J. Chem. Phys. 2004, 121:9087-9097.
26. Marry V., Turq P. Microscopic simulations of interlayer structure and dynamics in bihydrated heteroionic montmorillonite. J. Phys. Chem. B 2003, 107:1832-1839.
27. Marry V., Dubois E., Malikova N., Breu J., Haussler W. Anisotropy of water dynamics in clays: insights from molecular simulations for experimental QENS analysis. J. Phys. Chem. C 2013, 117:15106-15115.
28. NAGRA Safety Demonstration: Demonstration of Disposal Feasibility for Spent Fuel, Vitrified High-level Waste and Long-lived Intermediate-level Waste (Entsorgungsnachweis) 2002, (NTB-02-05).
29. Pagonabarraga I., Rotenberg B., Frenkel D. Recent advances in the modelling and simulation of electrokinetic effects: bridging the gap between atomistic and macroscopic descriptions. Phys. Chem. Chem. Phys. 2010, 12:9566-9580.
30. Qvist J., Schober H., Halle B. Structural dynamics of supercooled water from quasielastic neutron scattering and molecular simulations. J. Chem. Phys. 2011, 134:144508.
31. Rotenberg B., Marry V., Dufrêche J.-F., Malikova N., Giffaut E., Turq P. Modelling water and ion diffusion in clays: a multiscale approach. C. R. Chim. 2007, 10:1108-1116.
32. Segad M., Jonsson B., Akesson T., Cabane B. Ca/Na montmorillonite: structure, forces and swelling properties. Langmuir 2010, 26:5782-5790.
33. Skipper N.T., Lock P.A., Titiloye J.O., Swenson J., Mirza Z.A., Howells W.S., Fernandez-Alonso F. The structure and dynamics of 2-dimensional fluids in swelling clays. Chem. Geol. 2006, 230:182-196.
34. Sobolev O., Buivin F.F., Kemner E., Russina M., Beuneu B., Cuello G.J., Charlet L. Water-clay surface interaction: a neutron scattering study. Chem. Phys. 2010, 374:55-61.
35. TOWHEE Marcus G. Martin http://towhee.sourceforge.net.
36. Tyagi M., Gimmi T., Churakov S.V. Multi-scale micro-structure generation strategy for up-scaling transport in clays. Adv. Water Resour. 2013, 59:181-195.
37. Wang J., Kalinichev A.G., Kirkpatrick R.J., Cygan R.T. Structure, energetics, and dynamics of water adsorbed on the muscovite (001) surface: a molecular dynamics simulation. J. Phys. Chem. B 2005, 109:15893-15905.