Molecular simulation of the thermal and transport properties of three alkali nitrate salts

Industrial and Engineering Chemistry Research

Volumn 49, Issue 2, 2010, Pages 559-571

  Jayaraman, Saivenkataraman ^a   Thompson, Aidan P ^b   Von Lilienfeld, O Anatole ^a   Maginn, Edward J ^a  

^a University of Notre Dame   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALI NITRATES; CRYSTAL PHASIS; EXPERIMENTAL VALUES; FORCE FIELDS; FREE-ENERGY DIFFERENCE; HEAT CAPACITIES; LIQUID PHASIS; MOLECULAR SIMULATIONS; NITRATE SALTS; NONEQUILIBRIUM MOLECULAR DYNAMICS METHODS; SIMULATION METHODS; SYSTEM SIZE;

CARBON FIBER REINFORCED PLASTICS; FREE ENERGY; LIQUIDS; MELTING POINT; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; SODIUM CHLORIDE; VISCOSITY;

THERMAL CONDUCTIVITY;

EID: 75249085643     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie9007216     Document Type: Article

References (48)

1. Herrmann, U.; Kelly, B.; Price, H. Two-tank molten salt storage for parabolic trough solar power plants. Energy 2004, 29, 883-893.
2. Kearney, D.; Kelly, B.; Herrmann, U.; Cable, R.; Pacheco, J.; Mahoney, R.; Price, H.; Blake, D.; Nava, P.; Potrovitza, N. Engineering aspects of a molten salt heat transfer fluid in a trough solar field. Energy 2004, 29, 861-870.
3. 3 systems. Russ. J. Inorg. Chem. (English Transl.) 1964, 771-773.
4. Tosi, M. P.; Fumi, F. G. Ionic sizes + born repulsive parameters in NaCl-type alkali halides. II. The generalized Huggins-Mayer form. J. Phys. Chem. Solids 1964, 25, 45.
5. Fumi, F. G.; Tosi, M. P. Ionic sizes and born repulsive parameters in the NaCl-type alkali halides. I. The Huggins- Mayer and pauling forms. J. Phys. Chem. Solids 1964, 25, 31.
6. Lewis, J. W. E.; Singer, K.; Woodcock, L. V. Thermodynamic and structural properties of liquid ionic salts obtained by Monte-Carlo computation. Part 2.-eight alkali metal halides. J. Chem. Soc. Faraday Trans. 2 1975, 71, 301-312.
7. Anwar, J.; Frenkel, D.; Noro, M. G. Calculation of the melting point of NaCl by molecular simulation. J. Chem. Phys. 2003, 118, 728-735.
8. Eike, D. M.; Brennecke, J. F.; Maginn, E. J. Toward a robust and general molecular simulation method for computing solid-liquid coexistence. J. Chem. Phys. 2005, 122, 014115.
9. Galamba, N.; Nieto de Castro, C. A.; Ely, J. F. Thermal conductivity of molten alkali halides from equilibrium molecular-dynamics simulations. J. Chem. Phys. 2004, 120, 8676.
10. Galamba, N.; Nieto de Castro, C. A.; Ely, J. F. Shear viscosity of molten alkali halides from equilibrium and nonequilibrium molecular-dynamics simulations. J. Chem. Phys. 2005, 122, 224501.
11. Yamaguchi, T.; Okada, I.; Ohtaki, H.; Mikami, M.; Kawamura, K. X-ray and neutron-diffraction and molecular-dynamcis simulation of molten lithium and rubidium nitrates. Mol. Phys. 1986, 58, 349-364.
12. Kato, T.; Machida, K.; Oobatake, M.; Hayashi, S. Ionic dynamics in computer-simulated molten LiNO3. I. Translational and reorientational motion. J. Chem. Phys. 1988, 89, 3211-3221.
13. Kato, T.; Machida, K.; Oobatake, M.; Hayashi, S. Ionic dynamics in computer-simulated molten LiNO3. II. Tumbling and spinning motions of nitrate ions. J. Chem. Phys. 1988, 89, 7471-7477.
14. Kato, T.; Machida, K.; Oobatake, M.; Hayashi, S. Ionic dynamics in computer-simulated molten LiNO3. III. Effect of the potential well on the translational and reorientational motions. J. Chem. Phys. 1990, 92, 5506-5516.
15. 3. J. Chem. Phys. 1990, 93, 3970-3977.
16. Kato, T.; Machida, K.; Oobatake, M.; Hayashi, S. Cation dependence of the ionic dynamics in computer simulated molten nitrates. J. Chem. Phys. 1993, 99, 3966-3975.
17. Vohringer, G.; Richter, J. Molecular dynamics simulation of molten alkali nitrates. Z. Naturforsch. A 2001, 56, 337-341.
18. Ribeiro, M. C. C. On the Chemla effect in molten alkali nitrates. J. Chem. Phys. 2002, 117, 266-276.
19. 3 with flexible and polarizable anions. Phys. Chem. Chem. Phys. 2003, 5, 2619-2624.
20. Jensen, K. P.; Jorgensen, W. L. Halide, ammonium, and alkali metal ion parameters for modeling aqueous solutions. J. Chem. Theory Comput. 2006, 2, 1499-1509.
21. Jiang, W.; Yan, T.; Wang, W.; Voth, G. A. Molecular dynamics simulation of the energetic room-temperature ionic liquid, 1-hydroxyethyl-4-amino-1,2,4- triazolium nitrate (heatn). J. Phys. Chem. B 2008, 112, 3121-3131.
22. Lopes, J. N. C.; Deschamps, J.; Padua, A. A. H. Modeling ionic liquids using a systematic all-atom force field. J. Phys. Chem. B 2004, 108, 2038-2047.
23. Sorescu, D. C.; Thompson, D. L. Classical and quantum mechanical studies of crystalline ammonium nitrate. J. Phys. Chem. A 2001, 105, 720-733.
24. Gutowski, K. E.; Gurkan, B.; Maginn, E. J., Force field for the atomistic simulation of the properties of hydrazine, organic hydrazine derivatives, and energetic hydrazinium ionic liquids, PureAppl. Chem. 2009, 81, 1799-1828.
25. Melchionna, S.; Ciccotti, G.; Holian, B. L. Hoover NPTdynamics for systems varying in shape and size. Mol. Phys. 1993, 78, 533-544.
26. Hoover, W. G. Canonical dynamics: Equilibrium phase-space distributions. Phys. Rev.A 1985, 31, 1695-1697.
27. Muller-Plathe, F. Reversing the perturbation in nonequilibrium molecular dynamics: An easy way to calculate the shear viscosity of fluids. Phys. Rev.E 1999, 59, 4894.
28. Plimpton, S. J. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 1995, 117, 1-19 (The LAMMPS website is http://lammps.sandia.gov).
29. Kelkar, M. S.; Rafferty, J. L.; Maginn, E. J.; Siepmann, J. I. Prediction of viscosities and vapor-liquid equilibria for five polyhydric alcohols by molecular simulation. Fluid Phase Equilib. 2007, 260, 218-231.
30. Muller-Plathe, F. A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity. J. Chem. Phys. 1997, 106, 6082.
31. Cadena, C.; Anthony, J. L.; Shah, J. K.; Morrow, T. I.; Brennecke, J. F.; Maginn, E. J. Why is CO2 so soluble in imidazolium-based ionic liquids. J. Am. Chem. Soc. 2004, 126, 5300-5308.
32. Jayaraman, S.; Maginn, E. J. Computing the melting point and thermodynamic stability of the orthorhombic and monoclinic crystalline polymorphs of the ionic liquid 1-n-butyl-3-methylimidazolium chloride. J. Chem. Phys. 2007, 127, 214504.
33. Eike, D. M.; Maginn, E. J. Atomistic simulation of solid-liquid coexistence for molecular systems: Application to triazole and benzene. J. Chem. Phys. 2006, 124, 164503.
34. Hockney, R. W.; Eastwood, J. W., Eds.; Computer Simulation Using Particles; McGraw-Hill: 1981.
35. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian Inc.: Wallingford, CT, 2004.
36. Jayaraman, S.; Maginn, E. J.; Plimpton, S. J.; von Lilienfeld, A.; Thompson, A. P. CSRI Summer Proceedings. [Online] 2008. http:// www.cs.sandia.gov/CSRI/Proceedings/index.htm.
37. h. J. Chem. Theory Comput. 2005, 1, 662-667.
38. Wu, X.; Fronczek, F. R.; Butler, L. G. Structure of LiNO3-pointcharge model and sign of the Li-7 quadrupole coupling-constant. Inorg. Chem. 1994, 33, 1363-1365.
39. Gonschorek, W.; Schmahl, W. W.; Weitzel, H.; Miehe, G.; Fuess, H. Anharmonic motion and multipolar expansion of the electron density in NaNO3. Z. Krystallogr. 1995, 210, 843-849.
40. Adiwidjaja, G.; Pohl, D. Superstructure of a-phase potassium nitrate. Acta Cryst., Sect. C 2003, C59, i139-i140.
41. Hongmin, Z.; Saito, T.; Sato, Y.; Yamamura, T.; Shimakage, K.; Ejima, T. Ultrasonic velocity and absorption-coefficient in molten alkali-metal nitrates and carbonates. J. Jpn. Inst. Metals 1991, 55, 937-944.
42. Zuca, S. Viscosity of some molten nitrates. Rev. Roum. Chim. 1970, 15, 1277-1286.
43. Kelkar, M. S.; Maginn, E. J. Effectoftemperature and water content on the shear viscosity of the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide as studied by atomistic simulations. J Phys. Chem. B 2007, 111, 4867-4876.
44. Omotani, T.; Nagashima, A. Thermal conductivity of molten salts, HTS and the lithium nitrate-sodium nitrate system, using a modified transient hot-wire method. J. Chem. Eng. Data 1984, 29, 1-3.
45. Nagasaka, Y.; Nagashima, A. The thermal conductivity of molten NaNO3 and KNO3. Int. J. Thermophys. 1991, 12, 769-781.
46. 3. Int. J. Thermophys. 1988, 9,1081-1090.
47. Mastny, E. A.; de Pablo, J. J. Melting line of the Lennard-Jones system, infinite size, and full potential. J. Chem. Phys. 2007, 127, 104504-1-104504-8.
48. Akella, J.; Vaidya, S. N.; Kennedy, G. C. Melting of sodium chloride at pressures to 65 kbar. Phys. Rev. 1969, 185, 1135-1140.