Calculations of the thermal conductivities of ionic materials by simulation with polarizable interaction potentials

Journal of Chemical Physics

Volumn 130, Issue 10, 2009, Pages

  Ohtori, Norikazu ^a   Salanne, Mathieu ^b,c   Madden, Paul A ^d  

^a NIIGATA UNIVERSITY   (Japan)

^b SORBONNE UNIVERSITÉ   (France)

^c UMR 7612   (France)

^d UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON FIBER REINFORCED PLASTICS; SODIUM CHLORIDE; THERMAL INSULATING MATERIALS; THERMOANALYSIS;

AB-INITIO CALCULATIONS; CONDENSED-PHASE; ENERGY CURRENTS; EXPERIMENTAL DATUM; EXPERIMENTAL DETERMINATIONS; FIRST-PRINCIPLES; FORCE MATCHING; GREEN-KUBO; INTERACTION POTENTIALS; IONIC CONFIGURATIONS; IONIC MATERIALS; PERIODIC BOUNDARY CONDITIONS; POLARIZABLE POTENTIALS; POLARIZATION EFFECTS; SIMULATION RESULTS; TRANSPORT COEFFICIENTS;

THERMAL CONDUCTIVITY;

EID: 62549133534     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3086856     Document Type: Article

References (42)

1. A. M. Hofmeister, Proc. Natl. Acad. Sci. U.S.A. 104, 9192 (2007).
2. G. W. Goward, Surf. Coat. Technol. 108, 73 (1998).
3. C. Forsberg, Prog. Nucl. Energy 47, 32 (2005).
4. C. Le Brun, J. Nucl. Mater. 360, 1 (2007).
5. Y. Nagasaka, N. Nakazawa, and A. Nagashima, Int. J. Thermophys. 13, 555 (1992).
6. J.-P. Hansen and I. R. McDonald, Theory of Simple Liquids 2nd ed. (Academic, New York, 1986).
7. P. Sindzingre and M. J. Gillan, J. Phys.: Condens. Matter 2, 7033 (1990).
8. S. S. Sarman, D. J. Evans, and P. T. Cummings, Phys. Rep. 305, 1 (1998).
9. N. Galamba, C. A. Nieto de Castro, and J. F. Ely, J. Chem. Phys. 126, 204511 (2007).
10. P. A. Madden, R. Heaton, A. Aguado, and S. Jahn, J. Mol. Struct.: THEOCHEM 771, 9 (2006).
11. S. Jahn and P. A. Madden, Phys. Earth Planet. Inter. 162, 129 (2007).
12. D. Frenkel and B. Smit, Understanding Molecular Dynamics, 2nd ed. (Academic, New York, 2002).
13. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, (Oxford Science, New York, 1989).
14. B. Bernu and P. Vieillefosse, Phys. Rev. A 18, 2345 (1978).
15. N. Galamba, C. A. Nieto de Castro, and J. F. Ely, J. Chem. Phys. 120, 8676 (2004).
16. F. G. Fumi and M. P. Tosi, J. Phys. Chem. Solids 25, 31 (1964).
17. M. P. Tosi and F. G. Fumi, J. Phys. Chem. Solids 25, 45 (1964).
18. B. Morgan and P. A. Madden, J. Chem. Phys. 120, 1402 (2004).
19. A. Aguado, M. Wilson, and P. A. Madden, J. Chem. Phys. 115, 8603 (2001).
20. K. Takase and N. Ohtori, Electrochemistry (Tokyo, Jpn.) 67, 581 (1999).
21. S. W. de Leeuw, J. W. Perram, and E. R. Smith, Proc. R. Soc. London, Ser. A 373, 27 (1980).
22. F. Bresme, B. Hafskjöld, and I. Wold, J. Phys. Chem. 100, 1879 (1996).
23. S. Noś and M. L. Klein, Mol. Phys. 50, 1055 (1983).
24. M. Wilson, P. A. Madden, and B. J. Costa Cabral, J. Phys. Chem. 100, 1227 (1995).
25. A. J. Stone, Theory of Intermolecular Forces (Oxford University Press, Oxford, 1996).
26. K. T. Tang and J. P. Toennies, J. Chem. Phys. 80, 3726 (1984).
27. A. Aguado and P. A. Madden, J. Chem. Phys. 119, 7471 (2003).
28. F. Hutchinson, A. J. Rowley, M. K. Walters, M. Wilson, P. A. Madden, J. C. Wasse, and P. S. Salmon, J. Chem. Phys. 111, 2028 (1999).
29. M. Salanne, C. Simon, P. Turq, and P. A. Madden, J. Phys. Chem. B 112, 1177 (2008).
30. O. J. Lanning, S. Shellswell, and P. A. Madden, Mol. Phys. 102, 839 (2004).
31. R. J. Heaton, R. Brookes, P. A. Madden, M. Salanne, C. Simon, and P. Turq, J. Phys. Chem. B 110, 11454 (2006).
32. The CPMD consortium, CPMD Version 3.x, http://www.cpmd.org. MPI Fur Festkorperforschung and the IBM Zurich Research Laboratory.
33. R. J. Heaton, P. A. Madden, S. J. Clark, and S. Jahn, J. Chem. Phys. 125, 144104 (2006).
34. M. Salanne, R. Vuilleumier, P. A. Madden, C. Simon, P. Turq, and B. Guillot, J. Phys.: Condens. Matter 20, 492407 (2008).
35. P. W. Fowler and P. A. Madden, Phys. Rev. B 29, 1035 (1984).
36. G. J. Martyna, D. Tobias, and M. L. Klein, J. Chem. Phys. 101, 4177 (1994).
37. P. W. Fowler, P. J. Knowles, and N. C. Pyper, Mol. Phys. 56, 83 (1985).
38. A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 154108 (2007).
39. E. R. Van Artsdalen and I. S. Yaffe, J. Phys. Chem. 59, 118 (1955).
40. G. Janz, Molten Salts Handbook (Academic, New York, 1967).
41. N. Ohtori, T. Ono, and K. Takase, J. Chem. Phys. 130, 044505 (2009).
42. K. F. O'Sullivan and P. A. Madden, J. Phys.: Condens. Matter 3, 8751 (1991).