About: Scripting Approach in Hybrid Organic–Inorganic Condensation Simulation: The GPTMS Proof-of-Concept

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	In the present study, a new computational recipe has been developed within Materials Studio software platform to generate atomistic models of GPTMS crosslinked networks. The methodology is based on molecular mechanics/dynamics schemes and assumes close proximity as a criterion for crosslinking reaction to occur. The COMPASS force-field was selected for molecular model constructions, and two charge schemes, one obtained directly from the force field and one derived from quantum-chemical calculations, were employed and compared for the prediction of the final system thermophysical properties. In the present study, a new computational recipe has been developed within Materials Studio software platform to generate atomistic models of GPTMS crosslinked networks. The methodology is based on molecular mechanics/dynamics schemes and assumes close proximity as a criterion for crosslinking reaction to occur. The COMPASS force-field was selected for molecular model constructions, and two charge schemes, one obtained directly from the force field and one derived from quantum-chemical calculations, were employed and compared for the prediction of the final system thermophysical properties. (en) V této studii je prezentována metoda počítačové simulace (reaktivní MD) kondenzace GPTMS molekul využívající skriptovacích možností uvnitř Materials Studia. Součástí článku je též porovnání fyzikálních vlastností simulací obdržených vzorků s experimentálními údaji. (cs)
Title	Scripting Approach in Hybrid Organic–Inorganic Condensation Simulation: The GPTMS Proof-of-Concept Skriptovací přístup pro simulaci kondenzace GPTMS molekul (cs) Scripting Approach in Hybrid Organic–Inorganic Condensation Simulation: The GPTMS Proof-of-Concept (en)
skos:prefLabel	Scripting Approach in Hybrid Organic–Inorganic Condensation Simulation: The GPTMS Proof-of-Concept Skriptovací přístup pro simulaci kondenzace GPTMS molekul (cs) Scripting Approach in Hybrid Organic–Inorganic Condensation Simulation: The GPTMS Proof-of-Concept (en)
skos:notation	RIV/67985858:_____/08:00317341!RIV09-AV0-67985858
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(KAN101120701), P(LC06041), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	10-15
http://linked.open...vai/riv/dodaniDat	2009
http://linked.open...aciTvurceVysledku	Malý, Marek
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	Ústav chemických procesů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	393921
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/08:00317341
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	condensation reaction; molecular dynamics; thermophysical properties (en)
http://linked.open.../riv/klicoveSlovo	molecular dynamics thermophysical properties condensation reaction
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[717CC36A3F42]
http://linked.open...i/riv/nazevZdroje	Molecular Simulation
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Preparation, modification and characterization of materials by energetic radiation. Nanocomposite films and nanoparticles prepared in low pressure plasma for surface modifications
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	34
http://linked.open...iv/tvurceVysledku	Malý, Marek Fermeglia, M. Posocco, P. Pricl, S.
http://linked.open...ain/vavai/riv/wos	261088400040
http://linked.open...n/vavai/riv/zamer	Investigation of multiphase reacting systems for the design of processes important in synthesis and preparation of novel materials, in energy production and in environmental protection
issn	0892-7022
number of pages	22 (xsd:int)

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