Simulations of melting of polyatomic solids and nanoparticles

Molecular Simulation

Volumn 32, Issue 12-13, 2006, Pages 999-1015

  Alavi, Saman ^a   Thompson, Donald L ^b  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b UNIVERSITY OF MISSOURI   (United States)

Author keywords

DL_POLY; Melting mechanism; Molecular dynamics simulations; Molecular solids; Simulations of melting

Indexed keywords

COMPUTER SIMULATION; MELTING POINT; MOLECULAR DYNAMICS; NANOPARTICLES; PHASE TRANSITIONS;

MELTING MECHANISMS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SOLIDS; SIMULATIONS OF MELTING;

MOLECULAR STRUCTURE;

EID: 34047196396     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020600823158     Document Type: Article

References (77)

1. W. Smith, T.R. Forester, I.T. Todorov, M. Leslie (Eds.). DLPOLY 2.16, CCLRC. Daresbury Laboratory, Cheshire, UK, 2006;
2. I.T. Todorov, W. Smith, editors, DLPOLY 3.06, CCLRC, Daresbury Laboratory, Cheshire, UK, 2006. See: http://www.cse.clrc.ac.uk/ msi/software/DL_POLY/index.shtml.
3. D. Frenkel, B. Smit. Understanding Molecular Simulation, Academic Press, San Diego (2000).
4. J.G. Kirkwood. Statistical mechanics of fluid mixtures. J. Chem. Phys., 3, 300 (1935).
5. D. Frenkel, A.J.C. Ladd. New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres. J. Chem. Phys., 81, 3188 (1984);
6. EJ. Meijer, D. Frenkel, R.A. LeSar, A.J.C. Ladd. J. Chem. Phys. 92, 7570 (1990);
7. J. Anwar, D. Frenkel, M.G. Noro. Calculation of the melting point of NaCl by molecular simulation. J. Chem. Phys. 118, 728 (2003).
8. J.H. Rose, J.R. Smith, F. Guinea, J. Ferrante. Universal features of the equation of state for metals. Phys. Rev. B, 29, 2963 (1984).
9. G. Parsafar, E.A. Mason. Universal equation of state for compressed solids. Phys. Rev. B, 49, 3049 (1994).
10. B. Guillot, Y. Guissani. Chemical reactivity and phase behaviour of NH4Cl. by molecular dynamics simulations. I solid-solid and solid-liquid equilibria. J. Chem. Phys., 116, 2047 (2002).
11. G. Grochola. Constrained fluid A-integration: Constructing a reversible thermodynamic path between the solid and liquid state. J. Chem. Phys., 120, 2122 (2004).
12. D.M. Eike, J.F. Brennecke, E.J. Maginn. Toward a robust and general molecular simulation method for computing solid-liquid coexistence. J. Chem. Phys., 122, 014115 (2005).
13. D.M. Eike, E.J. Maginn. Atomistic simulation of solid-liquid coexistence for molecular systems: Application to triazole and benzene. J. Chem. Phys., 124, 164503 (2006).
14. S.-N. Luo, T.J. Ahrens. Superheating systematies of crystalline solids. Appl. Phys. Lett., 82, 1836 (2003);
15. S.-N. Luo, T.J. Ahrens, T. Çaǧln, A. Strachan, W.A. Goddard III, D.C. Swift. Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamics experiments. Phys. Rev. B 68, 134206-1 (2003);
16. (c) S.-N. Luo, A. Strachan, D.C. Swift. Nonequilibrium melting and crystallization of a model Lennard-Jones system. J. Chem. Phys. 120, 11640 (2004).
17. L. Zheng, S.-N. Luo, D.L. Thompson. Molecular dynamics of melting and the glass transition of nitromethane. J. Chem. Phys., 124, .154504 (2006).
18. S. Alavi, D.L. Thompson. Simulations of the Solid, Liquid, and Melting of 1-n-Butyl-4-amino-1,2,4-triazolium Bromide. J. Phys. Chem., 109, 18127 (2005).
19. J.R. Morris, C.Z. Wang, K.M. Ho, C.T. Chan. Phys. Rev. B, 49, 3109 (1994);
20. J.R. Morris, X. Song. The melting lines of model systems calculated from coexistence simulations. J. Chem. Rhys. 116, 9352 (2002);
21. (c) S. Yoo, X.C. Zeng, J.R. Morris. The melting lines of model silicon calculated from coexisting solid-liquid lines. J. Chem. Phys. 120, 1654 (2004).
22. P.M. Agrawal, B.M. Rice, D.L. Thompson. Molecular dynamics study of the effects of voids and pressure in defect-nucleated melting simulations. J. Chem. Phys., 118, 9680 (2003);
23. P.M. Agrawal, B.M. Rice, D.L. Thompson. Molecular dynamics study of the melting of nitromethane. J. Chem. Phys. 119, 9617 (2003).
24. S.R. Phillpot, J.F. Lutsko, D. Wolf, S. Yip. Molecular-dynamics study of lattice-defect-nucleated melting in silicon. Phys. Rev. B, 40, 2831 (1989);
25. J.F. Lutsko, D. Wolf, S.R. Phillpot, S. Yip. Molecular-dynamics study of lattice-defect-nucleated melting in metals using an embedded-atom-method potential. Phys. Rev. B 40, 2841 (1989).
26. J. Solea, A.J. Dyson, G. Steinebrunner, B. Kirchner, H. Huber. Melting curve for argon calculated from pure theory. Chem. Phys., 224, 253 (1997);
27. J. Solea, A.J. Dyson, G. Steinebrunner, B. Kirchner, H. Huber. Melting curve for neon calculated from pure theory. J. Chem. Phys. 108, 4107 (1998).
28. C. Kittel. Introduction to Solid State Physics, 5th ed., p. 538, Wiley, New York (1976).
29. G.F. Velardez, S. Alavi, D.L. Thompson. Molecular dynamics studies of melting and liquid-state properties of ammonium dinitramide. J. Chem. Phys., 119, 6698 (2003);
30. G.F. Velardez, S. Alavi, D.L. Thompson. Molecular dynamics studies of melting and solid-state transitions of ammonium, nitrate. J. Chem. Phys. 120, 9151 (2004).
31. K. Lu, Y. Li. Homogeneous nucleation catastrophe as a kinetic stability limit for superheated crystal. Phys. Rev. Lett., 80, 4474 (1998);
32. Z.H. Jin, P. Gumbsch, K. Lu, E. Ma. Melting mechanisms at the limit of superheating. Phys. Rev. Lett. 87, 0557031. (2001).
33. L. Zhang, Z.H. Jin, L.H. Zhang, M.L. Sui, K. Lu. Superheating of confined Pb thin films. Phys. Rev. Lett., 85, 1484 (2000).
34. A. Proykova, R.S. Berry. Analogues in clusters of second-order transitions. Z. Phys. D, 40, 215 (1997).
35. K.-J. Hanszen. Theoretische Untersuchungen über den Schmelzpunkt kleiner Klügelchen. Ein Beitrag zur Thermodynamik der Grenzflächen. Z. Phys., 157, 523 (1960).
36. S.L. Lai, J.Y. Guo, V. Petrova, G. Ramanath, L.H. Allen. Sizedependent melting properties of small tin particles: Nanocalorimetric measurements. Phys. Rev. Lett., 11, 99 (1996).
37. C.R.M. Wronski. The size dependence of the melting point of small particles of tin. Br. J. Appl Phys., 18, 1731. (1967).
38. V.P. Skiprov, V.A. Koverda, V.N. Skokov. Size effect on melting of small particles. Phys. Status Solidi A, 66, 109 (1981).
39. F.G. Shi. Size dependent thermal vibrations and melting in nanocrystals. J. Mater. Res., 9, 1307 (1994).
40. B.R. Laird, R.L. Davidchack. Direct calculation of the crystal-melt interfacial free energy via molecular dynamics computer simulation. J. Phys. Chem. B, 109, 17802 (2005).
41. X.-M. Bai, M. Li. Calculation of solid-liquid interfacial free energy: A classical nucleation theory based approach. J. Chem. Phys., 124, 124707 (2006).
42. T.L. Beck, J. Jellinek, R.S. Berry. Rare gas clusters: Solids, liquids, slush, and magic numbers. J. Chem. Phys., 87, 545 (1987);
43. R. Kunz, R.S. Berry. Multiple phase coexistence in finite systems. Phys. Rev. E 49, 1895 (1994);
44. D.J. Wales, R.S. Berry. Coexistence in finite systems. Phys. Rev. Lett. 73, 2875 (1994);
45. K.D. Ball, R.S. Berry, R.E. Kunz, F.-Y. Li, A. Proykova, D.J. Wales. From topologies to dynamics on multidimensional potential energy surfaces of atomic clusters. Science 271, 963 (1996).
46. P. Noziéres, L. Verlet. Computer "experiments" on classical fluids. I. thermodynamical properties of Lennard-Jones molecules. Phys. Rev,. 159, 98 (1967).
47. M.P. Allen, D.J. Tildesley. Computer Simulation of Liquids, Oxford, Oxford (2000).
48. J.M. Haile. Molecular Dynamics Simulation. Elementary Methods, Wiley, New York (1992).
49. S. Alavi, D.L. Thompson. A molecular dynamics study of structural and physical, properties of nitromethane nanoparticles. J. Chem. Phys., 120, .10231 (2004).
50. S. Alavi, D.L. Thompson. Molecular dynamics simulations of the melting of aluminum nanoparticles. J. Phys. Chem. A, 110, 1518 (2006).
51. R.S. Berry, J. Jellinek, G. Natanson. Melting of clusters and melting. Phys. Rev. A, 30, 919 (1984);
52. Y.J. Lee, E.-K. Lee, S.Kim, R.M. Nieminen. Effect of the potential energy distribution on the melting of clusters. Phys. Rev. Lett. 86, 999 (2001);
53. Y. Zhou, M. Karplus, K.D. Ball, R. S.Berry. The distance fluctuation criterion for melting: Comparison of square-well and Morse potential models for clusters and homopolymers. J. Chem. Phys. 116, 2323 (2002);
54. J. Westergren, S. Nordholm, A. Rosen .Melting of palladium, clusters - Canonical and microcanonical Monte Carlo simulation. Phys. Chem. Chem. Phys. 5, 136 (2003).
55. W.D. Cornell, P. Cieplak, C.L. Bayly, I.R. Gould, K.M. Merz Jr, D.M. Ferguson, D.C. Spellmeyer, T. Fox, J.W. Caldwell, P.A. Kollman. A second generation force field for the simulation ofproteins, nucleic acids, and organic molecules. J. Am. Chem. Soc., 117, 5179 (1995) See also, http://amber.scripps.edu.
56. W.L. Jorgensen, D.S. Maxwell, J. Tirado-Rives. Development and testing of the OPLS All-atom force field on conformational energetics andproperti.es of organic liquids. J. Am. Chem. Soc., 118, 11225 (1996).
57. S.L. Mayo, B.D. Olafson, WA. Goddard III. DREIDING: A generic force field for molecular simulations. J. Phys. Chem., 94, 8897 (1990).
58. D.C Sorescu, B.M. Rice, D.L. Thompson. Intermolecular potential for the hexahydro-1,3,5-s-triazine Crystal (RDX): A crystal packing, Monte Carlo, and molecular dynamics study. J. Phys. Chem. B, 101, 798 (1997);
59. D.C. Sorescu, B.M. Rice, D.L. Thompson. Molecular packing and NPT-molecular dynamics investigation of the transferability of the RDX intermolecular potential, to 2,4,6,8,10,12-hexanitrohexaazaisowurtizitane. J. Phys. Chem. B 102, 948 (1998);
60. D.C. Sorescu, B.M. Rice, D.L. Thompson. A transferable intermolecular potential for nitramine crystals. J. Phys. Chem. A 102, 8383 (1998);
61. D.C. Sorescu, B.M. Rice, D.L. Thompson. Molecular packing and molecular dynamics study of the transferability of a generalized nitramine intermolecular potential to nonnitramine crystals. J. Phys. Chem. A 103, 989 (1999).
62. D.C. Sorescu, L. Thompson. Classical and quantum mechanical studies of crystalline ammonium, dinitramide. J. Phys. Chem. B, 103, 6774 (1999).
63. I.R. Levine. Quantum Chemistry, 4th ed., Prentice Hall, Englewood Cliffs, NJ (1991).
64. C. Bayly, P. Cieplak, W. Cornell, P.A. Kollman. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model. J. Phys. Chem., 97, 10269 (1993).
65. CM. Breneman, K.B. Wiberg. Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis. J. Comp. Chem., 11, 361 (1990).
66. T. Yan, C.J. Burnham, M.G. Del Popólo, G.A. Voth. Molecular dynamics simulation of ionic liquids: The effect of electronic polarizability. J. Phys. Chem. B, 108, 11877 (2004).
67. A. Gavezzotti. A molecular dynamics view of some kinetic and structural aspects of melting in the acetic acid crystal. J. Mol. Struct., 485-486, 485 (1999).
68. D.C. Sorescu, B.M. Rice, D.L. Thompson. Theoretical studies of solid nitromethane. J. Phys. Chem. B, 104, 8406 (2000).
69. P.M. Agrawal, B.M. Rice, L. Zheng, G.F. Velardez, D.L. Thompson. Molecular dynamics simulations of the melting of 1,3,3-trinitroazetidine. J. Phys. Chem. B, 110, 5721 (2006).
70. L. Zheng, D.L. Thompson. Molecular dynamics simulations of the melting of hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX). J. Chem. Phys., Submitted for publication.
71. G.F. Velardez, S. Alavi, L. Thompson. Molecular dynamics studies of melting and liquid properties of ammonium, dinitramide. J. Chem. Phys., 119, 6698 (2003).
72. T.P. Russell, G.J. Piermarini, S. Block, J. Miller. Pressure, temperature reaction phase diagram for ammonium, dinitramide. J. Phys. Chem. B, 100, 3248 (1996).
73. D.C. Sorescu, D.L. Thompson. Classical and quantum, mechanical studies of crystalline ammonium, nitrate. J. Phys. Chem. A, 105,724 (2001).
74. S. Alavi, D.L. Thompson. Molecular dynamics studies of melting and some liquid-state properties of 1-ethyl-3-methylimidazolium hexafluorophosphate [emim] [PF6]. J. Chem. Phys., 122, 154704 (2005).
75. J.N. Canongia Lopes, J. Deschamp, A.A.H. Pádua. Modeling ionic liquids using a systematic all-atom, force field. J. Phys. Chem. B, 108, 2038 (2004);
76. J.N. Canongia Lopes, L Deschamp, A.A.H. Pádua. Erratum J. Phys. Chem. B 108, 11250 (2004).
77. S. Alavi, G.F. Velardez, D.L. Thompson. Molecular dynamics studies of nanoparticles of energetic materials. Mat. Res. Soc. Symp. Proc., 800, 329 (2004).