Molecular dynamics simulation of structure, thermodynamic, dynamic and hydrocarbon permeability properties of silicon-containing elastomers with promising membrane material behavior

Ioannis Economou, Zoi A. Makrodimitri, Vasilios E. Raptis

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


Detailed ab initio quantum mechanics calculations on corresponding monomers that appeared in the literature are used for the parameterization of the bonded and non-bonded local intramolecular force field. For the intermolecular and non-bonded non-local intramolecular interactions, parameters were obtained from accurate force fields proposed in the literature for similar compounds. The force field was used subsequently for the calculation of thermodynamic, structure, and dynamic properties of two homopolymers, i.e., poly(dimethylsilamethylene) and poly(dimethylsilatrimethylene), and their alternating copolymer. Polymer systems of different molecular weights were simulated. Experimental data available for these polymers were very limited. In all cases, simulation results were in good agreement with these data. Furthermore, simulation results agreed very well with empirical macroscopic correlations for the properties under consideration that are used widely for rubbery polymers. The solubilities of various n-alkanes from methane to n-hexane at 300 K were calculated using the Widom test particle insertion technique. The diffusion coefficients of the various n-alkanes were calculated from long Molecular Dynamics simulation runs. In all cases, simulation results were in good agreement with published data. This is an abstract of a paper presented at the 2006 AIChE National Meeting (San Francisco, CA 11/12-17/2006).

Original languageEnglish
Title of host publication2006 AIChE Annual Meeting
Publication statusPublished - 2006
Externally publishedYes
Event2006 AIChE Annual Meeting - San Francisco, CA, United States
Duration: 12 Nov 200617 Nov 2006


Other2006 AIChE Annual Meeting
CountryUnited States
CitySan Francisco, CA


ASJC Scopus subject areas

  • Biotechnology
  • Chemical Engineering(all)
  • Bioengineering
  • Safety, Risk, Reliability and Quality

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