1 |
Gregorkiewitz, M., Lebech, B., Mellini, M., and Viti, C. (1996) Hydrogen positions and thermal expansion in lizardite-1T from Elba: A low-temperature study using Rietveld refinement of neutron diffraction data. American Mineralogist, 81, 1111-1116.
DOI
|
2 |
Grim, R. E. (1968) Clay Mineralogy. McGraw-Hill, New York, 596p.
|
3 |
Hansen, J. P. and McDonald, I. R. (1990) Theory of simple liquids (2nd ed.). Academic Press, San Diego, 104p.
|
4 |
Jones, J. E. (1924) On the determination of molecular fields. II. From the equation of state of a gas. Proceedings of the Royal Society, 106, 463-477.
DOI
|
5 |
Komadel, P., Bujdak, J., Madejova, J., Sucha, V., and Elsass, F. (1996) Effect of non-swelling layers on the dissolution of reduced-charge montmorillonite in hydrochloric acid. Clay Minerals, 31, 333-345.
DOI
|
6 |
Kwon, K. D. and Newton, A. G. (2016) Structure and stability of pyrophyllite edge surfaces: Effect of temperature and water chemical potential. Geochimica et Cosmochimica Acta, 190, 100-114.
DOI
|
7 |
Larentzos, J. P., Greathouse, J. A., and Cygan, R. T. (2007) An ab initio and classical molecular dynamics investigation of the structural and vibrational properties of talc and pyrophyllite. Journal of Physical Chemistry C, 111, 12752-12759.
DOI
|
8 |
Lee, J. G. (2006) Computational Materials Science: Introduction, Young, Uiwang, 179p.
|
9 |
Lien, R. H. and Kramer, D. A. (1985) Recovery of Lithium from a Montmorillonite-type Clay. US Department of the Interior, Bureau of Mines.
|
10 |
Mellini, M. (1982) The crystal structure of lizardite 1T: hydrogen bonds and polytypism. American Mineralogist, 67, 587-598.
|
11 |
Mellini, M. and Viti, C. (1994). Crystal structure of lizardite-1T from Elba, Italy. American Mineralogist, 79, 1194-1198.
|
12 |
Moore, D. M. and Reynolds, R. C. (1989) X-ray Diffraction and the Identification and Analysis of Clay Minerals. Oxford university press, Oxford, 332p.
|
13 |
Newton, A. G., Kwon, K. D., and Cheong, D. K. (2016) Edge structure of montmorillonite from atomistic simulations. Minerals, 6, 25.
DOI
|
14 |
Nose, S. (1984a) A molecular dynamics method for simulations in the canonical ensemble. Molecular Physics, 52, 255-268.
DOI
|
15 |
Nose, S. (1984b) A unified formulation of the constant temperature molecular dynamics methods. Journal of Chemical Physics, 81, 511-519.
DOI
|
16 |
Nose, S. (1991) Constant temperature molecular dynamics methods. Progress of Theoretical Physics Supplement, 103, 1-46.
DOI
|
17 |
U.S. Geological Survey (2017) Mineral Commodity Summaries 2017. National Minerals Information Center available on the World Wide Wep, accessed October 17, 2017, at URL https://minerals.usgs.gov/minerals/pubs/mcs/.
|
18 |
Parrinello, M. and Rahman, A. (1981) Polymorphic transitions in single crystals: A new molecular dynamics method. Journal of Applied Physics, 52, 7182-7190.
DOI
|
19 |
Perdikatsis, B. and Burzlaff, H. (1981) Strukturverfeinerung am Talk . Zeitschrift fur Kristallographie-Crystalline Materials, 156, 177-186.
|
20 |
Redfern, S. A. T. and Wood, B. J. (1992) Thermal expansion of brucite, . American mineralogist, 77, 1129-1132.
|
21 |
Sainz-Diaz, C. I., Hernandez-Laguna, A., and Dove, M. T. (2001) Modeling of dioctahedral 2 : 1 phyllosilicates by means of transferable empirical potentials. Physics and Chemistry of Minerals, 28, 130-141.
DOI
|
22 |
Wang, J., Kalinichev, A. G., and Kirkpatrick, R. J. (2004) Molecular modeling of water structure in nano-pores between brucite (001) surfaces. Geochimica et Cosmochimica Acta, 68, 3351-3365.
DOI
|
23 |
Savage, D. (ed.) (1995) The scientific and regulatory basis for the geological disposal of radioactive waste. Wiley, 454p.
|
24 |
Soma, Y. and Soma, M. (1989) Chemical reactions of organic compounds on clay surfaces. Environmental Health Perspectives, 83, 205.
DOI
|
25 |
Teppen, B. J., Rasmussen, K., Bertsch, P. M., Miller, D. M., and Schafer, L. (1997) Molecular dynamics modeling of clay minerals. 1. Gibbsite, kaolinite, pyrophyllite, and beidellite. Journal of Physical Chemistry B, 101, 1579-1587.
DOI
|
26 |
Tucker, M. R. (1999) Soil Fertility Notes 13; Clay minerals: their importance and function in soils. NCDA and CS Agronomic Division available on the Wep, accessed October 17, 2017, at URL http://www.ncagr.gov/agronomi/uyrst.htm.
|
27 |
Velde, B. (1992) Introduction to clay minerals: chemistry, origins, uses and environmental significance. Chapman and Hall Ltd., 198p.
|
28 |
Wang, J., Kalinichev, A. G., and 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, 562-582.
DOI
|
29 |
Zeitler, T. R., Greathouse, J. A., Gale, J. D., and Cygan, R. T. (2014) Vibrational analysis of brucite surfaces and the development of an improved force field for molecular simulation of interfaces. Journal of Physical Chemistry C, 118, 7946-7953.
|
30 |
Allen, M. P. (2004) Introduction to molecular dynamics simulation. In Attig, N., Binder, K., Grubmuller, H., Kremer, K. (eds.), Computational Soft Matter: From Synthetic Polymers to Proteins, John von Neumann Institute for Computing, Julich, NIC Series 23, 1-28.
|
31 |
Allen, M. P. and Tildesley, D. J. (2017) Computer simulation of liquids (2nd ed.). Oxford university press. 626p.
|
32 |
Braterman, P. S. and Cygan, R. T. (2006) Vibrational spectroscopy of brucite: A molecular simulation investigation. American Mineralogist, 91, 1188-1196.
DOI
|
33 |
Bailey, S. W. (1980) Summary of recommendations of AIPEA nomenclature committee on clay minerals. American Mineralogist, 65, 1-7.
|
34 |
Balan, E., Saitta, A., Mauri, F., Lemaire, C., and Guyot, F. (2015). First-principles calculation of the infrared spectrum of lizardite. American Mineralogist, 87, 1286-1290.
|
35 |
Bougeard, D., Smirnov, K. S., and Geidel, E. (2000) Vibrational spectra and structure of kaolinite: A computer simulation study. Journal of Physical Chemistry B, 104, 9210-9217.
DOI
|
36 |
Catti, M., Ferraris, G., Hull, S., and Pavese, A. (1995) Static compression and H disorder in brucite, Mg (OH) 2, to 11 GPa: a powder neutron diffraction study. Physics and Chemistry of Minerals, 22, 200-206.
|
37 |
Costanzo, P. M. (2001) Baseline studies of the clay minerals society source clays: Introduction. Clays and Clay Minerals, 49, 372-373.
DOI
|
38 |
Cygan, R. T. (2001) Molecular modeling in mineralogy and geochemistry. Reviews in Mineralogy and Geochemistry, 42, 1-35.
DOI
|
39 |
Du, H. and Miller, J. D. (2007) A molecular dynamics simulation study of water structure and adsorption states at talc surfaces. International Journal of Mineral Processing, 84, 172-184.
DOI
|
40 |
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. Journal of Physical Chemistry B, 108, 1255-1266.
DOI
|
41 |
Frost, R. L. and Kloprogge, J. T. (1999). Infrared emission spectroscopic study of brucite. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 55, 2195-2205.
DOI
|
42 |
Dube, A., Zbytniewski, R., Kowalkowski, T., Cukrowska, E., and Buszewski, B. (2001) Adsorption and migration of heavy metals in soil. Polish journal of environmental studies, 10, 1-10.
|
43 |
Ewald, P. P. (1921) Die Berechnung optischer und elektrostatischer Gitterpotentiale. Annalen der Physik, 369, 253-287.
DOI
|
44 |
Farmer, V. C. (1958) The infrared spectra of talc, saponite and hectorite. Mineralogical Magazine, 31, 829-845.
DOI
|
45 |
Fuchs, Y., Linares, J., and Mellini, M. (1998). Mossbauer and infrared spectrometry of lizardite-1T from Monte Fico, Elba. Physics and Chemistry of Minerals, 26, 111-115.
DOI
|
46 |
Gonzalez, M. A. (2011) Force fields and molecular dynamics simulations. Ecole thematique de la Societe Francaise de la Neutronique, 12, 169-200.
|
47 |
Greathouse, J. A. and Cygan, R. T. (2005) Molecular dynamics simulation of uranyl (VI) adsorption equilibria onto an external montmorillonite surface. Physical Chemistry Chemical Physics, 7, 3580-3586.
DOI
|
48 |
Greathouse, J. A., Durkin, J. S., Larentzos, J. P., and Cygan, R. T. (2009) Implementation of a Morse potential to model hydroxyl behavior in phyllosilicates. Journal of Chemical Physics, 130, 134713.
DOI
|