Simulation of energetic stability of facetted L-glutamic acid nanocrystalline clusters in relation to their polymorphic phase stability as a function of crystal size
Article Abstract:
A molecular modeling approach is used to study the stability of different polymorphic forms of L-glutamic acid through building and optimising molecular clusters of different sizes and shapes with the latter corresponding to the predicted crystal growth morphologies. The results reveal that the initially nucleating metastable alpha form is the more energetically stable form at small cluster sizes of ca. 200 molecular units, whereas the stable beta form is more stable when the cluster size is larger.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Simulation of defects in energetic materials. 3. The structure and properties of RDX crystals with vacancy complexes
Article Abstract:
Ab initio Hartree-Fock and many-body perturbation theory techniques can be used to simulate the structure and properties of molecular vacancy dimers in the high explosive cyclotrimethylene trinitramine C3H6N6O6 (RDX) crystal. High RDX anistropy is shown in the different binding energies and optical gap narrowing for the different mutual orientations of vacancy dimers.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Importance of polarization in simulations of condensed phase energetic materials
Article Abstract:
It is estimated that the molecular dipole moment of crystalline dimethylnitramine is 6.69 D at the 6-311G** level of theory. This is 40% greater than the gas-phase value.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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