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https://olympias.lib.uoi.gr/jspui/handle/123456789/8003Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Raptis, V. E. | en |
| dc.contributor.author | Melissas, V. S. | en |
| dc.date.accessioned | 2015-11-24T16:38:07Z | - |
| dc.date.available | 2015-11-24T16:38:07Z | - |
| dc.identifier.issn | 1520-6106 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/8003 | - |
| dc.rights | Default Licence | - |
| dc.subject | molecular-dynamics simulations | en |
| dc.subject | alkyl functional-group | en |
| dc.subject | hydrocarbon separation | en |
| dc.subject | transport-properties | en |
| dc.subject | membrane materials | en |
| dc.subject | alkane molecules | en |
| dc.subject | model molecules | en |
| dc.subject | derivation | en |
| dc.subject | density | en |
| dc.subject | bis(trimethylsilyl)methane | en |
| dc.title | Force field development for poly(dimethylsilylenemethylene) with the aid of ab initio calculations | en |
| heal.type | journalArticle | - |
| heal.type.en | Journal article | en |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.identifier.primary | Doi 10.1021/Jp055798t | - |
| heal.identifier.secondary | <Go to ISI>://000239309500057 | - |
| heal.identifier.secondary | http://pubs.acs.org/doi/pdfplus/10.1021/jp055798t | - |
| heal.language | en | - |
| heal.access | campus | - |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.publicationDate | 2006 | - |
| heal.abstract | The molecular geometries, conformational energies, and zero-point energies of di(trimethylsilylene) methylene have been determined from high-level quantum chemistry calculations. The results are further used in the parametrization of a classical potential energy function suitable for performing simulations of the corresponding polymer, namely, poly(dimethylsilylenemethylene). Di(trimethylsilylene) methylene geometrical parameter optimizations for a proper location of the global minimum and other local minima, constrained at certain dihedral and bond angles, were performed at both the B3LYP/6-311G and MP2(full)/6-311G levels of theory. The global minimum configuration is slightly displaced from a perfectly staggered geometry, approximately by 16.0 degrees, at both levels of theory. Molecular mechanics and Monte Carlo calculations for isolated polymer chains together with molecular dynamics runs for the modeled dimer provide very good results in terms of conformational and thermodynamic properties. | en |
| heal.publisher | American Chemical Society | en |
| heal.journalName | Journal of Physical Chemistry B | en |
| heal.journalType | peer reviewed | - |
| heal.fullTextAvailability | TRUE | - |
| Appears in Collections: | Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά). ΧΗΜ | |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Raptis-2006-Force field developm.pdf | 245.19 kB | Adobe PDF | View/Open Request a copy |
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