The structure of diaminodurene and the dynamics of the methyl groups
Diaminodurene crystallizes in the orthorhombic space group Pbca, with eight molecules in the unit cell. Four inequivalent methyl groups with different environments exist in a molecule. The amino group...
Diaminodurene crystallizes in the orthorhombic space group Pbca, with eight molecules in the unit cell. Four inequivalent methyl groups with different environments exist in a molecule. The amino group...
Nanoscale organization in piperidinium-based room temperature ionic liquids
Here we report on the complex nature of the phase diagram of N-alkyl-N-methylpiperidinium bis(trifluoromethanesulfonyl)imide ionic liquids using several complementary techniques and on their structura...
Here we report on the complex nature of the phase diagram of N-alkyl-N-methylpiperidinium bis(trifluoromethanesulfonyl)imide ionic liquids using several complementary techniques and on their structura...
Theoretical investigation of methane under pressure
J. Chem. Phys. 130, 164520 (2009); doi:10.1063/1.3120487
Published 30 April 2009
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We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics techniques and empirical potentials in the rigid molecule approximation, whose validity was confirmed a posteriori by carrying out ab initio MD simulations for selected pressure and temperature conditions. Our results for the melting line are in satisfactory agreement with existing measurements. We find that the fcc crystal transforms into a hcp structure with four molecules per unit cell (B phase) at about 10 GPa and 150 K, and that the B phase transforms into a monoclinic high pressure phase above 20 GPa. Our results for solid/solid phase transitions are consistent with those of Raman studies but the phase boundaries estimated in our calculations are at higher pressure than those inferred from spectroscopic data.
©2009 American Institute of Physics
| History: | Received 26 January 2009; accepted 27 March 2009; published 30 April 2009 |
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http://link.aip.org/link/?JCPSA6/130/164520/1 |
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BibSonomy
KEYWORDS and PACS
ab initio calculations,
high-pressure solid-state phase transformations,
melting,
molecular dynamics method,
organic compounds
- 62.50.-p
High-pressure effects in solids and liquids - 64.60.Ej
Studies/theory of phase transitions of specific substances - 64.70.kt
Solid-solid transitions in molecular crystals - 61.50.Ks
Crystallographic aspects of phase transformations; pressure effects - 64.70.dj
Melting of specific substances - 61.20.Ja
Computer simulation of liquid structure - YEAR: 2009
RELATED DATABASES
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
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