Molecular dynamics simulation of the energetic room-temperature ionic liquid,1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate (HEATN)

Journal of Physical Chemistry B

Volumn 112, Issue 10, 2008, Pages 3121-3131

  Jiang, Wei ^a   Yan, Tianying ^b   Wang, Yanting ^a   Voth, Gregory A ^a  

^a UNIVERSITY OF UTAH   (United States)

^b NANKAI UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AMINATION; AMINES; ANNEALING; COMPLEXATION; DISTRIBUTION FUNCTIONS; DYNAMICS; FLUIDS; GLASS; GLASS TRANSITION; HYDROGEN; HYDROGEN BONDS; IONIC LIQUIDS; IONS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULES; NITRATES; PHYSICAL PROPERTIES; QUANTUM CHEMISTRY; SIMULATED ANNEALING;

(E ,3E) PROCESS; (PL) PROPERTIES; 1 HYDROXYETHYL; AMBER FORCE-FIELD; BOSON PEAK (BP); FRAGILE GLASS; GLASS TRANSITION TEMPERATURE (TG); GLASSY STATES; HYDROGEN (H) BOND NETWORKS; IMIDAZOLIUM; INTERMEDIATE SCATTERING; ION MOTIONS; LIQUID STATES; MD SIMULATIONS; MOLECULAR-DYNAMICS (MD) SIMULATIONS; PARTIAL RADIAL DISTRIBUTION FUNCTIONS (PRDF); POLARIZABLE MODELS; ROOM-TEMPERATURE IONIC LIQUID (RTIL); STRUCTURE AND DYNAMICS; SUPERCOOLED REGIONS; TRIAZOLIUM;

IONIZATION OF LIQUIDS;

1 HYDROXYETHYL 4 AMINO 1,2,4 TRIAZOLIUM NITRATE; 1-HYDROXYETHYL-4-AMINO-1,2,4-TRIAZOLIUM NITRATE; GLASS; IONIC LIQUID; NITRATE; TRIAZOLE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; TEMPERATURE;

COMPUTER SIMULATION; GLASS; IONIC LIQUIDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; NITRATES; TEMPERATURE; TRIAZOLES;

EID: 42449086403     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp710653g     Document Type: Article

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