Abstract
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 language | English |
|---|---|
| Title of host publication | 2006 AIChE Annual Meeting |
| Publication status | Published - 2006 |
| Externally published | Yes |
| Event | 2006 AIChE Annual Meeting - San Francisco, CA, United States Duration: 12 Nov 2006 → 17 Nov 2006 |
Other
| Other | 2006 AIChE Annual Meeting |
|---|---|
| Country | United States |
| City | San Francisco, CA |
| Period | 12/11/06 → 17/11/06 |
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ASJC Scopus subject areas
- Biotechnology
- Chemical Engineering(all)
- Bioengineering
- Safety, Risk, Reliability and Quality
Cite this
Molecular dynamics simulation of structure, thermodynamic, dynamic and hydrocarbon permeability properties of silicon-containing elastomers with promising membrane material behavior. / Economou, Ioannis; Makrodimitri, Zoi A.; Raptis, Vasilios E.
2006 AIChE Annual Meeting. 2006.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
}
TY - GEN
T1 - Molecular dynamics simulation of structure, thermodynamic, dynamic and hydrocarbon permeability properties of silicon-containing elastomers with promising membrane material behavior
AU - Economou, Ioannis
AU - Makrodimitri, Zoi A.
AU - Raptis, Vasilios E.
PY - 2006
Y1 - 2006
N2 - 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).
AB - 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).
UR - http://www.scopus.com/inward/record.url?scp=58049096119&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=58049096119&partnerID=8YFLogxK
M3 - Conference contribution
SN - 081691012X
SN - 9780816910120
BT - 2006 AIChE Annual Meeting
ER -