Simulations of Gas Diffusion Through Polymer Matrix

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F13%3A00211926" target="_blank" >RIV/68407700:21340/13:00211926 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Simulations of Gas Diffusion Through Polymer Matrix
Original language 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, massdensity, 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 tobuild 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
Czech name
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Czech description
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Project
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Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
Třetí studentská vědecká konference fyziky pevných látek
ISBN
978-80-01-05344-7
ISSN
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e-ISSN
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Number of pages
7
Pages from-to
57-63
Publisher name
ČVUT, Fakulta jaderná a fyzikálně inženýrská
Place of publication
Praha
Event location
Dvorská bouda
Event date
Jun 28, 2013
Type of event by nationality
EUR - Evropská akce
UT code for WoS article
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