Local dynamics of syndiotactic Pmma using Molecular dynamics simulation

Chunxia Chen, Janna Kay Maranas, Victoria Garcia Sakai, Inmaculada Peral, John R.D. Copley

Research output: Contribution to conferencePaper

Abstract

The local dynamics of syndiotactic poly(methyl methacrylate) (PMMA) have been investigated by Molecular dynamics (MD) simulations and qusielastic neutron scattering at temperatures well above the glass transition temperature. Good agreement was found between MD results and time-of-flight neutron scattering measurements as represented by the self dynamic structure factor S(q,t). Neutron experiments observed little difference between the local dynamics of the short and long PMMA chains indicating local dynamics is unaffected by the chain length. Using MD, we are able to isolate rotations of alphaand ester methyls, and the entire carboxyl side group, which has been suggested as the origin of the betarelaxation in PMMA. This capacity is unique to simulation as proton motion at high temperatures necessarily involves both main chain motion and rotations. We find that S(q,t) for rotation of both alphaand ester methyls is stretched as reported from neutron data on labeled samples at low temperatures. The elastic incoherent scattering factor (EISF) is consistent with that predicted from a threefold jump rotation theory. We also investigated the molecular motions associated with the beta-relaxation by correlating it with the rotation of the entire carboxyl side group.

Original languageEnglish (US)
Number of pages1
StatePublished - Dec 1 2005
Event05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States
Duration: Oct 30 2005Nov 4 2005

Other

Other05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
CountryUnited States
CityCincinnati, OH
Period10/30/0511/4/05

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Fingerprint Dive into the research topics of 'Local dynamics of syndiotactic Pmma using Molecular dynamics simulation'. Together they form a unique fingerprint.

  • Cite this

    Chen, C., Maranas, J. K., Sakai, V. G., Peral, I., & Copley, J. R. D. (2005). Local dynamics of syndiotactic Pmma using Molecular dynamics simulation. Paper presented at 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase, Cincinnati, OH, United States.