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_{2}Si

p.102

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p.114

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# Influence of Molecular Structure of POSS on Gas-Molecule Diffusion Coefficients Using Molecular Dynamic Simulation

## Abstract:

Polymorphic structure of polyhedral oligomeric silsesquioxanes (POSS) derived from hydrolytic condensation of vinyltrimethoxysilane was validated by the spectral characterization, such as FTIR, UV-MALDI-TOF MS, *etc*. Discover module of Materials Stutio (MS) software which is a molecular dynamic simulations (MDS) program has been used to estimate the self-diffusion coefficients of small gas molecules in models of hybrid materials that validates the corresponding anticorrosion-experiment results. The models of 3D-amorphous cubic unit cells of different numbers of Si atom and hydroxyls generated during the hydrolytic condensation (T_{6}, T_{7}, T_{8}, T_{9}, T_{10},_{ }T_{8}(OH)_{2} and T_{8}(OH)_{4} cells), were employed to investigate self-diffusion coefficients by MDS for the N_{2}, O_{2}, Cl_{2}, CO_{2}, NO_{2}, SO_{2} and H_{2}O molecules. The simulations results showed that all seven self-diffusion coefficients of N_{2}, O_{2}, Cl_{2}, CO_{2}, NO_{2}, SO_{2} and H_{2}O in cells increased with the numbers of Si atoms and the generated hydroxyls. This increasing was discussed by the calculation, compared to the vinyltrimethoxysilane hybrid systems.

## Info:

Periodical:

Edited by:

Enhou Han, Guanghong Lu and Xiaolin Shu

Pages:

114-121

DOI:

10.4028/www.scientific.net/MSF.689.114

Citation:

D. Wang et al., "Influence of Molecular Structure of POSS on Gas-Molecule Diffusion Coefficients Using Molecular Dynamic Simulation", Materials Science Forum, Vol. 689, pp. 114-121, 2011

Online since:

June 2011

Authors:

Price:

$38.00

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