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Investigation of sexithiophene properties with Monte Carlo simulations of a coarse-grained model

Almutairi, Amani
http://rave.ohiolink.edu/etdc/view?acc_num=akron1481301927214166

Abstract Details

2016, Master of Science, University of Akron, Physics.
Thiophenes have important applications in organic electronics, energy conversion, and storage. Oligothiophenes are small, ¿-conjugated mole-cules that are used in applications and also serve as small-molecule models for polythiophenes. Of the oligothiophenes studied, alpha-sexithiophene (¿-6T) is the most promising one since it combines visible light absorption and high charge carrier mobility. Depending on the temperature and preparation conditions, ¿-6T may be found in a crystalline, liquid crystalline, or liquid state. The structural properties of ¿-6T have important effects on device performance, however, the structure of ¿-6T is not easy to model. In this work, we develop a coarse-grained model for alpha-oligothiophenes in the bulk. Since alpha-sexithiophene is a six-ring molecule, we describe it as a linear chain of bonded, discotic particles with Gay-Berne potential interactions between non-bonded ellipsoids. We perform Monte Carlo simulations of our coarse-grained model to investigate single-molecule, structural, and thermodynamic properties of ¿-6T over a large range of temperatures. Our results show a crystalline state with herringbone structure at low temperature, an isotropic liquid at high temperatures, and liquid crystalline phases in between. This is in qualitative agreement with experimental and atomistic simulation data from the literature.
Jutta Luettmer-Strathmann, PhD (Advisor)
55 p.
Physics
sexithiophene; Gay-Berne potential; liquid crystal; structure; coarse-grained model; Monte Carlo simulations

Recommended Citations

Citations

  • Almutairi, A. (2016). Investigation of sexithiophene properties with Monte Carlo simulations of a coarse-grained model [Master's thesis, University of Akron]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=akron1481301927214166

    APA Style (7th edition)

  • Almutairi, Amani. Investigation of sexithiophene properties with Monte Carlo simulations of a coarse-grained model. 2016. University of Akron, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=akron1481301927214166.

    MLA Style (8th edition)

  • Almutairi, Amani. "Investigation of sexithiophene properties with Monte Carlo simulations of a coarse-grained model." Master's thesis, University of Akron, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=akron1481301927214166

    Chicago Manual of Style (17th edition)

akron1481301927214166
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© 2016, some rights reserved.Creative Commons License Investigation of sexithiophene properties with Monte Carlo simulations of a coarse-grained model by Amani Almutairi is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License. Based on a work at etd.ohiolink.edu.
This open access ETD is published by University of Akron and OhioLINK.