Abstract：
:Six nitramines (N1-6) were designed with all possible arrangements of N-NO2 groups on a cyclic skeleton and structural optimization was performed using the density functional theory (DFT). We observed that all nitramines have high positive heats of formation proportionate to the number of N-NO2 groups in their molecular structure. Among the designed nitramines, N5 and N6 have crystal densities of 1.77 and 1.81 g cm(-3), respectively, which lead to reasonable respective detonation velocities (D = 8.70 and 9.07 km s(-1)) and detonation pressures (P = 33.23 and 36.57 GPa) comparable to those of RDX. To understand the relationship between sensitivity and molecular structure, bond dissociation energies, impact sensitivities (h 50), free space in crystal lattice, imbalance between the positive and negative surface potentials and heats of detonation (Q) were investigated. The comparable performance of N5 and N6 with RDX highlights the potential application of these nitramine derivatives as high energy materials and also supports the advantage of N-N bonds in the backbone and substitution of N-NO2 groups. Graphical Abstract Electrostatic potential on the 0.001 electron/bohr(3) molecular surface of N6.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Devi A,Deswal S,Dharavath S,Ghule VDdoi
10.1007/s00894-015-2846-3subject
Has Abstractpub_date
2015-11-01 00:00:00pages
298issue
11eissn
1610-2940issn
0948-5023pii
10.1007/s00894-015-2846-3journal_volume
21pub_type
杂志文章abstract：:BsoBI is a type II restriction endonuclease belonging to the EcoRI family. There is only one previously published X-ray structure for this endonuclease: it shows a homodimer of BsoBI completely encircling DNA in a tunnel. In this work, molecular dynamics simulations were employed to elucidate possible ways in which DN...
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更新日期：2020-05-08 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2017-12-05 00:00:00
