Modeling of PDMS - Silica nanocomposites

James S. Smith, G. D. Smith, O. Borodin

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations

Abstract

A hydrogen bonding pathway between polydimethyl-siloxane (PDMS) and hydroxyl groups on a silica surface was studied using quantum chemistry calculations of disiloxane and hexamethyldisiloxane molecules with small silica clusters. A newly developed classical force field for PDMS was developed for atomistic molecular dynamics simulation studies of PDMS - silica nanocomposites to determine the effect of these interactions on the dynamics and structure of PDMS. A three nanometer silica particle (β-crystobalite) with (111) surface hydroxyl group density of 4.8 OH groups/nm2 was simulated in a PDMS melt in the temperature range of 300 to 500K. The density and structure of PDMS chains near the silica surface were strongly influenced by the hydrogen bonding interaction, which is not properly represented in other current force fields. Residence time correlation analysis confirmed that PDMS oxygen - silica surface hydrogen atom dynamics were consistent with polymer hydrogen bonding.

Original languageEnglish (US)
Title of host publication2004 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2004
EditorsM. Laudon, B. Romanowicz
Pages115-118
Number of pages4
StatePublished - Nov 2 2004
Externally publishedYes
Event2004 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2004 - Boston, MA, United States
Duration: Mar 7 2004Mar 11 2004

Publication series

Name2004 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2004
Volume3

Other

Other2004 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2004
CountryUnited States
CityBoston, MA
Period3/7/043/11/04

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Fingerprint Dive into the research topics of 'Modeling of PDMS - Silica nanocomposites'. Together they form a unique fingerprint.

  • Cite this

    Smith, J. S., Smith, G. D., & Borodin, O. (2004). Modeling of PDMS - Silica nanocomposites. In M. Laudon, & B. Romanowicz (Eds.), 2004 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2004 (pp. 115-118). (2004 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2004; Vol. 3).