scholarly journals Molecular dynamics studies on the effects of water speciation on interfacial structure and dynamics in silica-filled PDMS composites

Polymer ◽  
2004 ◽  
Vol 45 (11) ◽  
pp. 3885-3891 ◽  
Author(s):  
Richard H. Gee ◽  
Robert S. Maxwell ◽  
Bryan Balazs
Keyword(s):  
Molecular Dynamics ◽  
Interfacial Structure ◽  
Structure And Dynamics ◽  
Water Speciation

scholarly journals Molecular Dynamics Studies on the Effects of Water Speciation on Interfacial Structure and Dynamics in Silica-Filled PDMS Composites

2001 ◽  
Vol 710 ◽  
Author(s):  
Richard H. Gee ◽  
Robert S. Maxwell ◽  
Long N. Dinh ◽  
Bryan Balazs
Keyword(s):  
Molecular Dynamics ◽  
Electrostatic Interactions ◽  
Local Density ◽  
Experimental Studies ◽  
Structural Features ◽  
Distribution Functions ◽  
Interfacial Structure ◽  
Structure And Dynamics ◽  
Contact Distance ◽  
Physisorbed Water

ABSTRACTSignificant changes in materials properties of siloxane based polymers can be obtained by the addition of inorganic fillers. In silica-filled polydimethylsiloxane (PDMS) based composites the mechanism of this reinforcing behavior is presumably hydrogen bonding between surface hydroxyls and backbone siloxane species. We have chosen to investigate in detail the effect of chemisorbed (hydroxyls) and physisorbed water on the interfacial structure and dynamics in silica-filled PDMS based composites. Toward this end, we have combined molecular dynamics simulations and experimental studies employing DMA and NMR analysis. Our results suggest that the polymer-silica contact distance and the mobility of interfacial polymer chains significantly decreased as the hydration (hydroxyl and/or physisorbed water) level at the interface was reduced. The reduced mobility of the PDMS chains in the interfacial domain reduced the overall motional properties of the polymer, thus causing an effective "stiffening" of the polymer matrix. The role of the long-ranged Coulombic interactions on the structural features and chain dynamics of the polymer were also examined. Both are found to be strongly influenced by the electrostatic interactions as identified by the bond orientation time correlation function and local density distribution functions. These results have important implications for the design of nanocomposite silica-siloxane materials.

The interfacial structure and dynamics in a polymer nanocomposite containing small attractive nanoparticles: a full atomistic molecular dynamics simulation study

2020 ◽  
Vol 22 (20) ◽  
pp. 11400-11408 ◽  
Author(s):  
Xiang-Meng Jia ◽  
Hu-Jun Qian ◽  
Zhong-Yuan Lu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Polymer Nanocomposite ◽  
Interfacial Structure ◽  
Dynamics Simulation ◽  
Structure And Dynamics ◽  
Dynamics Simulations ◽  
Oligomeric Silsesquioxane

We study the interfacial structure and dynamics of a polymer nanocomposite (PNC) composed of octaaminophenyl polyhedral oligomeric silsesquioxane (OAPS) and poly(2-vinylpyridine) (P2VP) by performing full atomistic molecular dynamics simulations.

scholarly journals Elucidation of Structure and Dynamics in Solid Octafluoronaphthalene from Combined NMR, Diffraction, And Molecular Dynamics Studies

2010 ◽  
Vol 132 (14) ◽  
pp. 5179-5185 ◽  
Author(s):  
Andrew J. Ilott ◽  
Sebastian Palucha ◽  
Andrei S. Batsanov ◽  
Mark R. Wilson ◽  
Paul Hodgkinson
Keyword(s):  
Molecular Dynamics ◽  
Structure And Dynamics

Structure and dynamics of liquid linear and cyclic alkanes: A molecular dynamics study

2021 ◽  
Vol 550 ◽  
pp. 113237
Author(s):  
Ivan Koljanin ◽  
Martina Požar ◽  
Bernarda Lovrinčević
Keyword(s):  
Molecular Dynamics ◽  
Structure And Dynamics ◽  
Cyclic Alkanes
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