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A molecular-dynamics study of structural and physical properties of nitromethane nanoparticles

Par Conseil national de recherches du Canada

DOITrouver le DOI : https://doi.org/10.1063/1.1730074
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FormatTexte, Article
Sujetmelting; molecular dynamics method; nanoparticles; organic compounds; particle size
Résumé
The structural and physical properties of nanoparticles of nitromethane are studied by using molecular dynamics methods with a previously developed force field. [Agrawal et al., J. Chem. Phys. 119, 9617 (2003).] This force field accurately predicts solid- and liquid-state properties as well as melting of bulk nitromethane. Molecular dynamics simulations of nanoparticles with 480, 240, 144, 96, 48, and 32 nitromethane molecules have been carried out at various temperatures. The carbon舑carbon radial distribution function, dipole舑dipole correlation function, core density, internal enthalpy, and atomic diffusion coefficients of the nanoparticles were calculated at each temperature. These properties were used to characterize the physical phases and thus determine the melting transitions of the nanoparticles. The melting temperatures predicted by the various properties are consistent with one another and show that the melting temperature increases with particle size, approaching the bulk limit for the largest particle. A size dependence of melting points has been observed in experimental and theoretical studies of atomic nanoparticles, and this is a further demonstration of the effect for large nanoparticles of complex molecular materials.
Date de publication
Dans
  • The Journal of Chemical Physics 120, nº 21 : 10231–10239.
Langueanglais
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Numéro NPARC12328766
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Identificateur de l’enregistrement2f41d86b-6180-4dbf-bf48-b7bfb6bd8394
Enregistrement créé2009-09-10
Enregistrement modifié2020-04-17
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