A Density Functional/Molecular Dynamics Study of the Structure of Liquid Nitromethane.

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Abstract:

A molecular dynamics simulation of liquid nitromethane has been carried out in which a density functional DF procedure was used to compute the properties needed to establish the intermolecular force field. The latter was subsequently updated by further DF calculations. The first and second shells of neighbors are found to be at radii of about 6 A and 11 A from a given nitromethane molecule. OH partial pair correlation functions are determined, and Indicate the presence of C-H...0 hydrogen bonding.

Author(s):
Seminario, Jorge M. ; Concha, Monica C. ; Politzer, Peter
Author Organization(s):
NEW ORLEANS UNIV LA DEPT OF CHEMISTRY
Pagination:
0008

Security Markings

DOCUMENT & CONTEXTUAL SUMMARY

Distribution:
Approved For Public Release

RECORD

Collection: TR
Identifying Numbers
Report Number(s):
TR-77
Contract/Grant Number(s):
N00014-95-1-0028
Monitor Series:
ONR
 Subject Terms
Joint Capability Areas:
JCA_1_Force Support; JCA_1.1_Force Management; JCA_1.2_Force Preparation; JCA_3.2_Engagement; JCA_3_Force Application
Modernization Areas:
Microelectronics
Communities of Interest:
Advanced Electronics
Descriptor(s):
*LIQUIDS, *NITROMETHANE, SIMULATION, DENSITY, DYNAMICS, MOLECULES, HYDROGEN, OXYGEN, CHEMICAL BONDS, CORRELATION, MOLECULE MOLECULE INTERACTIONS, MOLECULAR PROPERTIES, FUNCTIONS(MATHEMATICS)
Field(s)/Group(s):
Physical Chemistry, Organic Chemistry, Atomic and Molecular Physics and Spectroscopy, Quantum Theory and Relativity
Keyword(s):
DENSITY FUNCTIONAL, MOLECULAR DYNAMICS, SHELLS, 14
Report Date:
1994 Dec 20