Comment on "On the accuracy of force fields for predicting the physical properties of dimethylnitramine"

Article Abstract:

Several molecular dynamics (MD) simulations are used to compare the three atomistic force fields or to predict the physical properties of dimethylnitramine (DMNA), which exist in crystals, as well as in the liquid form. The accuracy of various force fields applied to study the properties shows that DMNA has the capability of undergoing an inversion about the amine nitrogen, as it lacks a planar geometry.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Nitrogen Compounds, Amines, Report

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Molecular dynamics simulations of the melting mechanisms of perfect and imperfect crystals of dimethylnitramine

Article Abstract:

Molecular dynamics simulations are used to study the homogeneous and heterogeneous nucleation melting mechanisms for perfect and imperfect crystalline dimethylnitramine. The analysis has shown that the increases in orientational and translational freedom occur simultaneously in the imperfect crystal, whereas the orientational freedom has preceded translational freedom in the perfect crystal.

Analysis, Nucleation, Nucleation (Chemistry)

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On the accuracy of force fields for predicting the physical properties of dimethylnitramine

Article Abstract:

Molecular dynamics simulations are used to investigate the accuracy of three force fields for predicting the physical properties of dimethylnitramine (DMNA). The results have shown that, although not sufficiently accurate without modifications, the general force fields such as AMBER has provided the basis for developing force fields that have predicted the physical properties of nitramines.

United States, Usage, Force and energy, Van der Waals forces, Forces (Physics)

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