About: Simulations of Gas Diffusion Through Polymer Matrix

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Diffusion of small gas molecules in a crosslinked polydimethylsiloxane (PDMS) matrix plays important role in function of the corresponding chemical fiber optic sensors based on a selective reaction of the target gas with the proper reagent immobilized within the PDMS fiber cladding. In attempt to obtain a deeper insight into the gas diffusion process, molecular dynamics (MD) simulations are performed for a model of the certain polymer chain length and crosslinking topology at specific temperature, mass density, and gas concentration. The calculations are performed within the Materials Studio (MS) simulation environment (Accelrys Software Inc., USA) using the MD code MS Forcite Plus and the MS Compass forcefield. The MS Amorphous Cell module is used to build up the molecular ensembles under periodic boundary conditions. Physical characteristics of the models (such as the diffusion coefficient of the tested gas and the polymer mass density) are derived from the final NVT trajectories by means of statistical analysis and juxtaposed to the known experimental data (when available) in order to verify the employed simulation procedure. Diffusion of small gas molecules in a crosslinked polydimethylsiloxane (PDMS) matrix plays important role in function of the corresponding chemical fiber optic sensors based on a selective reaction of the target gas with the proper reagent immobilized within the PDMS fiber cladding. In attempt to obtain a deeper insight into the gas diffusion process, molecular dynamics (MD) simulations are performed for a model of the certain polymer chain length and crosslinking topology at specific temperature, mass density, and gas concentration. The calculations are performed within the Materials Studio (MS) simulation environment (Accelrys Software Inc., USA) using the MD code MS Forcite Plus and the MS Compass forcefield. The MS Amorphous Cell module is used to build up the molecular ensembles under periodic boundary conditions. Physical characteristics of the models (such as the diffusion coefficient of the tested gas and the polymer mass density) are derived from the final NVT trajectories by means of statistical analysis and juxtaposed to the known experimental data (when available) in order to verify the employed simulation procedure. (en)
Title	Simulations of Gas Diffusion Through Polymer Matrix Simulations of Gas Diffusion Through Polymer Matrix (en)
skos:prefLabel	Simulations of Gas Diffusion Through Polymer Matrix Simulations of Gas Diffusion Through Polymer Matrix (en)
skos:notation	RIV/68407700:21340/13:00211926!RIV14-MSM-21340___
http://linked.open...avai/predkladatel	Fakulta jaderná a fyzikálně inženýrská
http://linked.open...avai/riv/aktivita	I S
http://linked.open...avai/riv/aktivity	I, S
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Fojtíková, Jaroslava
http://linked.open.../riv/druhVysledku	D - Článek ve sborníku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	České vysoké učení technické v Praze / Fakulta jaderná a fyzikálně inženýrská
http://linked.open...dnocenehoVysledku	105282
http://linked.open...ai/riv/idVysledku	RIV/68407700:21340/13:00211926
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	polydimethylsiloxane; gas diffusion coefficient; molecular dynamics simulations (en)
http://linked.open.../riv/klicoveSlovo	gas diffusion coefficient polydimethylsiloxane molecular dynamics simulations
http://linked.open...ontrolniKodProRIV	[E6A71AABD196]
http://linked.open...v/mistoKonaniAkce	Dvorská bouda
http://linked.open...i/riv/mistoVydani	Praha
http://linked.open...i/riv/nazevZdroje	Třetí studentská vědecká konference fyziky pevných látek
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...iv/tvurceVysledku	Fojtíková, Jaroslava
http://linked.open...vavai/riv/typAkce	EUR - Evropská
http://linked.open.../riv/zahajeniAkce	2013-06-28 (xsd:date)
number of pages	7 (xsd:int)
http://purl.org/ne...btex#hasPublisher	České vysoké učení technické v Praze. Fakulta jaderná a fyzikálně inženýrská
https://schema.org/isbn	978-80-01-05344-7
http://localhost/t...ganizacniJednotka	21340

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