Freezing/melting of Lennard-Jones fluids in carbon nanotubes
作者： F. R. Hung , K. E. Gubbins , R. Radhakrishnan , K. Szostak , F. Béguin
DOI: 10.1063/1.1862786
关键词:
摘要: We report molecular simulation and experimental results for the freezing/melting behavior of Lennard-Jones fluids adsorbed in pores cylindrical geometry, using simple models multiwalled carbon nanotubes (MWNTs) inner diameter 5nm. For pores, our a D=9.7σff MWNT show no formation regular three-dimensional crystalline structures. They also suggest that outer layers experience an increase freezing temperature, while provoke depression temperature with respect to bulk point. Dielectric relaxation spectroscopy shows solid-fluid transition at 234K CCl4 these MWNTs is qualitative agreement determined simulations layers.
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Daan Frenkel, Berend Smit, Molecular Dynamics Simulations Understanding Molecular Simulation (Second Edition)#R##N#From Algorithms to Applications. pp. 63- 107 ,(2002) , 10.1016/B978-012267351-1/50006-7
D. Frenkel, B. Smit, Understanding molecular simulation: from algorithms to applications Computational sciences series. ,vol. 1, pp. 1- 638 ,(2002)
Minoru Miyahara, Keith E. Gubbins, Freezing/melting phenomena for Lennard-Jones methane in slit pores: A Monte Carlo study Journal of Chemical Physics. ,vol. 106, pp. 2865- 2880 ,(1997) , 10.1063/1.473415
Brian K. Peterson, Jeremy P. R. B. Walton, Keith E. Gubbins, Fluid behaviour in narrow pores Journal of the Chemical Society, Faraday Transactions. ,vol. 82, pp. 1789- 1800 ,(1986) , 10.1039/F29868201789
Malgorzata Sliwinska-Bartkowiak, Jolanta Gras, Roman Sikorski, Ravi Radhakrishnan, Lev Gelb, Keith E. Gubbins, Phase Transitions in Pores: Experimental and Simulation Studies of Melting and Freezing† Langmuir. ,vol. 15, pp. 6060- 6069 ,(1999) , 10.1021/LA9814642
M. Śliwinska-Bartkowiak, R. Radhakrishnan, K. E. Gubbins, Effect of Confinement on Melting in Slit-Shaped Pores: Experimental and Simulation Study of Aniline in Activated Carbon Fibers Molecular Simulation. ,vol. 27, pp. 323- 337 ,(2001) , 10.1080/08927020108031356
Qiliang Yan, Juan J. de Pablo, Hyper-parallel tempering Monte Carlo: Application to the Lennard-Jones fluid and the restricted primitive model Journal of Chemical Physics. ,vol. 111, pp. 9509- 9516 ,(1999) , 10.1063/1.480282
A Watanabe, T Iiyama, K Kaneko, Melting temperature elevation of benzene confined in graphitic micropores Chemical Physics Letters. ,vol. 305, pp. 71- 74 ,(1999) , 10.1016/S0009-2614(99)00362-0
R.M. Lynden-Bell, J.S. Van Duijneveldt, D. Frenkel, Free energy changes on freezing and melting ductile metals Molecular Physics. ,vol. 80, pp. 801- 814 ,(1993) , 10.1080/00268979300102661
Ravi Radhakrishnan, Keith E. Gubbins, Ayumi Watanabe, Katsumi Kaneko, Freezing of simple fluids in microporous activated carbon fibers: Comparison of simulation and experiment Journal of Chemical Physics. ,vol. 111, pp. 9058- 9067 ,(1999) , 10.1063/1.480261