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

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1063/1.1730074
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FormatText, Article
Subjectmelting; molecular dynamics method; nanoparticles; organic compounds; particle size
Abstract
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.
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  • The Journal of Chemical Physics 120, no. 21: 10231–10239.
LanguageEnglish
Peer reviewedYes
NRC publication
This is a non-NRC publication

"Non-NRC publications" are publications authored by NRC employees prior to their employment by NRC.

NPARC number12328766
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Record identifier2f41d86b-6180-4dbf-bf48-b7bfb6bd8394
Record created2009-09-10
Record modified2020-04-17
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