Ab-initio and density functional theory simulation for lactide monomer

Eldessouki Mohamed, Gowayed Yasser, Orlando Acevedo

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

Abstract

Poly(L-lactide) is one of the polyesters that are widely used in fibrous, packaging and biomedical applications. The modeling in this work aimed to simulate the properties of the lactide monomer as well as the produced polymer with an emphasis on the properties that can be experimentally verified. Simulations were performed at electronic scale by implementing different methods that represent multiple levels of the theory. Comparing the simulation results with the experimental data obtained from X-ray single crystallography showed that low level methods such as Hartree-Fock (HF) were able to optimize and predict the geometry of molecules with accuracy higher than that obtained with density functional theory (DFT) methods which performed better in predicting the energy and the spectroscopic (IR and NMR) properties for the structures. Increasing the size of the basis sets with DFT did not show much improvement in the prediction accuracy beyond a certain limit and B3LYP/6-311+G(2d,p) method was found to be sufficient for the calculation.

Original languageEnglish (US)
Title of host publicationNANOCON 2014 - Conference Proceedings, 6th International Conference
PublisherTANGER Ltd.
Pages280-288
Number of pages9
ISBN (Electronic)9788087294536
StatePublished - 2014
Externally publishedYes
Event6th International Conference on Nanomaterials, NANOCON 2014 - Brno, Czech Republic
Duration: Nov 5 2014Nov 7 2014

Other

Other6th International Conference on Nanomaterials, NANOCON 2014
CountryCzech Republic
CityBrno
Period11/5/1411/7/14

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Keywords

  • Density Functional Theory
  • Hartree-Fock calculation
  • Poly(L-Lactide)
  • Spectroscopic properties
  • X-ray crystallography

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Biotechnology
  • Electrical and Electronic Engineering
  • Ceramics and Composites

Cite this

Mohamed, E., Yasser, G., & Acevedo, O. (2014). Ab-initio and density functional theory simulation for lactide monomer. In NANOCON 2014 - Conference Proceedings, 6th International Conference (pp. 280-288). TANGER Ltd..