caa a22 4500 60551352X CHVBK 20210128100700.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00894-015-2578-4 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2578-4 Some molecular/crystalline factors that affect the sensitivities of energetic materials: molecular surface electrostatic potentials, lattice free space and maximum heat of detonation per unit volume [Elektronische Daten] [Peter Politzer, Jane Murray] We discuss three molecular/crystalline properties that we believe to be among the factors that influence the impact/shock sensitivities of energetic materials (i.e., their vulnerabilities to unintended detonation due to impact or shock). These properties are (a) the anomalously strong positive electrostatic potentials in the central regions of their molecular surfaces, (b) the free space per molecule in their crystal lattices, and (c) their maximum heats of detonation per unit volume. Overall, sensitivity tends to become greater as these properties increase; however these are general trends, not correlations. Nitramines are exceptions in that their sensitivities show little or no variation with free space in the lattice and heat of detonation per unit volume. We outline some of the events involved in detonation initiation and show how the three properties are related to different ones of these events. Springer-Verlag Berlin Heidelberg, 2015 Detonation initiation nationallicence Electrostatic potentials nationallicence Energetic materials nationallicence Heat of detonation per unit volume nationallicence Lattice free space nationallicence Sensitivity nationallicence Politzer Peter Department of Chemistry, University of New Orleans, 70148, New Orleans, LA, USA aut Murray Jane Department of Chemistry, University of New Orleans, 70148, New Orleans, LA, USA aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-11 1610-2940 21:2<1 2015 21 894 https://doi.org/10.1007/s00894-015-2578-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2578-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Politzer Peter Department of Chemistry, University of New Orleans, 70148, New Orleans, LA, USA aut NATIONALLICENCE 700 1- Murray Jane Department of Chemistry, University of New Orleans, 70148, New Orleans, LA, USA aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-11 1610-2940 21:2<1 2015 21 894