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Molecular simulation of gas transpor...

Li, Bo.

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Molecular simulation of gas transport properties and chain conformations of polysilanes.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Molecular simulation of gas transport properties and chain conformations of polysilanes./
Author:	Li, Bo.
Description:	191 p.
Notes:	Source: Dissertation Abstracts International, Volume: 64-03, Section: B, page: 1370.
Contained By:	Dissertation Abstracts International64-03B.
Subject:	Engineering, Chemical. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3084738

Molecular simulation of gas transport properties and chain conformations of polysilanes.
Li, Bo.

Molecular simulation of gas transport properties and chain conformations of polysilanes. - 191 p.

Source: Dissertation Abstracts International, Volume: 64-03, Section: B, page: 1370.

Thesis (Ph.D.)--University of Cincinnati, 2003.

A molecular mechanics study on conformational and gas transport properties of selected silicon-base polymers is presented in this dissertation. A new molecular mechanics force field, COMPASS was used in this study. It has been extensively validated by simulation of molecular and crystalline structures of cyclo-silanes and glass transition of a series of silicon-base polymers. Simulations have demonstrated that simulation conditions have direct impact on the results. Generally larger system and longer equilibration time gave better agreement between experimental and simulation results.Subjects--Topical Terms:

1018531
Engineering, Chemical.

Molecular simulation of gas transport properties and chain conformations of polysilanes.
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035 $a (UnM)AAI3084738
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100 1 $a Li, Bo. $3 1266238
245 1 0 $a Molecular simulation of gas transport properties and chain conformations of polysilanes.
300 $a 191 p.
500 $a Source: Dissertation Abstracts International, Volume: 64-03, Section: B, page: 1370.
500 $a Chair: Joel R. Fried.
502 $a Thesis (Ph.D.)--University of Cincinnati, 2003.
520 $a A molecular mechanics study on conformational and gas transport properties of selected silicon-base polymers is presented in this dissertation. A new molecular mechanics force field, COMPASS was used in this study. It has been extensively validated by simulation of molecular and crystalline structures of cyclo-silanes and glass transition of a series of silicon-base polymers. Simulations have demonstrated that simulation conditions have direct impact on the results. Generally larger system and longer equilibration time gave better agreement between experimental and simulation results.
520 $a Conformational properties of polysiloxane, polycarbosilane and selected polysilanes were studied by static and dynamic approaches. Backbone torsional angle energy contour maps for these polymers were obtained by molecular mechanics calculations. From energy maps, qualitative chain flexibility information of these polymers was obtained. Molecular dynamics studies on the orientational changes of polymer chain segments with time revealed their dynamic flexibility. Studies have shown asymmetrically substituted polysilanes backbones are very rigid due to the side groups.
520 $a Self-diffusion and solubility coefficients of a number of gas species in these polymers have been calculated by molecular dynamics and Monte Carlo simulations. It has been shown that polydimethylsiloxane has the highest gas diffusivity and lowest gas solubility among these polymers. While asymmetrically substituted polysilanes have moderated diffusivity and high gas solubility. Their overall gas permeabilities are comparable.
520 $a Glass transition behaviors of polymers are directly controlled by their backbone flexibility, while free volumes of these polymers are affected by both their backbone/side chain flexibility and molecular structures. Both chain flexibility and free volume affect gas diffusion rate in polymers. Higher chain flexibility leads to higher gas diffusivity. Gas solubility in polymers depends largely on their backbone structures. Side groups influence gas sorption by affecting chain packing and free volume fraction and distribution.
590 $a School code: 0045.
650 4 $a Engineering, Chemical. $3 1018531
650 4 $a Engineering, Materials Science. $3 1017759
690 $a 0542
690 $a 0794
710 2 0 $a University of Cincinnati. $3 960309
773 0 $t Dissertation Abstracts International $g 64-03B.
790 1 0 $a Fried, Joel R., $e advisor
790 $a 0045
791 $a Ph.D.
792 $a 2003
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3084738