Importance of polarization in simulations of condensed phase energetic materials
Dimethylnitramine (DMNA, (Me){sub 2}NNO{sub 2}) is an attractive system to study due to its chemical similarity to HMX and RDX ((CH{sub 2}NNO{sub 2}){sub 4} and (CH{sub 2}NNO{sub 2}){sub 3}, respectively); these are common explosives containing DMNA-like members in a cyclic molecular structure. Specifically, Smith et al. are using DMNA as the building block to development of accurate quantum-based force fields for molecular dynamics (MD) simulations of explosions. To simulate the combustion of materials that are solids at room temperature (HMX, RDX, and DMNA), chemical and physical processes must be tracked through the solid-liquid (or melt) phase transition as well as the liquid-gas transition. Parametrization of the MD force field thus depends to a great extent on molecular-level knowledge of DMNA in its condensed phases. One important unknown is the degree to which polarization in the condensed phases give rise to increased molecular attraction, and this information is vital to the successful prediction of thermophysical properties. One way to gauge the importance of polarization effects is to compare the dipole moment of DMNA in gas, liquid, and crystal phases; a greater dipole moment in the condensed phases implies increased intermolecular attraction which should be accounted for in the potential energy functions used in MD simulations.
- Research Organization:
- Univ. of Utah, Salt Lake City, UT (US)
- Sponsoring Organization:
- US Department of Energy
- OSTI ID:
- 20003199
- Journal Information:
- Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical, Journal Name: Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical Journal Issue: 44 Vol. 103; ISSN JPCBFK
- Country of Publication:
- United States
- Language:
- English
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