About: Sensitivity and the available free space per molecule in the unit cell

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Invoking the known link between impact sensitivity and compressibility, we have expanded upon an earlier preliminary study of the significance of the available free space per molecule in the unit cell, ΔV. We express ΔV as Veff - Vint, where Veff corresponds to zero free space, Veff = molecular mass/density. Vint is the intrinsic gas phase molecular volume. We demonstrate that Vint can be appropriately defined as the volume enclosed by the 0.003 au contour of the molecule's electronic density; this produces packing coefficients that have the range and average value found crystallographically. Measured impact sensitivities show an overall tendency to increase as ΔV becomes larger. For nitramines, the dependence upon ΔV is rather weak; we interpret this as indicating that a single overriding factor dominates their initiation mechanism, e.g., N-NO2 rupture. (An analogous situation appears to hold for many organic azides.) In addition to the conceptual significance of identifying ΔV as a factor in impact sensitivity, the present results allow rough estimates of relative sensitivities that are not known. Invoking the known link between impact sensitivity and compressibility, we have expanded upon an earlier preliminary study of the significance of the available free space per molecule in the unit cell, ΔV. We express ΔV as Veff - Vint, where Veff corresponds to zero free space, Veff = molecular mass/density. Vint is the intrinsic gas phase molecular volume. We demonstrate that Vint can be appropriately defined as the volume enclosed by the 0.003 au contour of the molecule's electronic density; this produces packing coefficients that have the range and average value found crystallographically. Measured impact sensitivities show an overall tendency to increase as ΔV becomes larger. For nitramines, the dependence upon ΔV is rather weak; we interpret this as indicating that a single overriding factor dominates their initiation mechanism, e.g., N-NO2 rupture. (An analogous situation appears to hold for many organic azides.) In addition to the conceptual significance of identifying ΔV as a factor in impact sensitivity, the present results allow rough estimates of relative sensitivities that are not known. (en)
Title	Sensitivity and the available free space per molecule in the unit cell Sensitivity and the available free space per molecule in the unit cell (en)
skos:prefLabel	Sensitivity and the available free space per molecule in the unit cell Sensitivity and the available free space per molecule in the unit cell (en)
skos:notation	RIV/00216208:11320/11:10089991!RIV12-MSM-11320___
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM0021620835), Z(MSM0021627501)
http://linked.open...iv/cisloPeriodika	10
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Pospíšil, Miroslav
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Karlova v Praze / Matematicko-fyzikální fakulta
http://linked.open...dnocenehoVysledku	228837
http://linked.open...ai/riv/idVysledku	RIV/00216208:11320/11:10089991
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	packing coefficient; molecular volumes; impact sensitivity; energetic compounds; available free space (en)
http://linked.open.../riv/klicoveSlovo	impact sensitivity available free space energetic compounds molecular volumes packing coefficient
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[42A718AB99A8]
http://linked.open...i/riv/nazevZdroje	Journal of Molecular Modeling
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	17
http://linked.open...iv/tvurceVysledku	Pospíšil, Miroslav Vávra, Pavel Concha, Monika C. Murray, Jane S. Politzer, Peter
http://linked.open...ain/vavai/riv/wos	000295940700014
http://linked.open...n/vavai/riv/zamer	Fyzika molekulárních, makromolekulárních a biologických systémů Aimed preparation of special compounds and materials and investigation of their physical and chemical properties and supramolecular structures
issn	1610-2940
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1007/s00894-010-0953-8
http://localhost/t...ganizacniJednotka	11320

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