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Modeling the self-assembly of benzenedicarboxylic acids using Monte Carlo and molecular dynamics simulations
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Martsinovich, Natalia and Troisi, Alessandro (2010) Modeling the self-assembly of benzenedicarboxylic acids using Monte Carlo and molecular dynamics simulations. Journal of Physical Chemistry C, Vol.114 (No.10). pp. 4376-4388. doi:10.1021/jp911671b ISSN 1932-7447.
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Official URL: http://dx.doi.org/10.1021/jp911671b
Abstract
We present a theoretical modeling Study of self-assembly Of Molecules into two-dimensional (2D) hydrogen-bonded networks. We compare two computational techniques, molecular dynamics (MD) and Monte Carlo (MC) Calculations, in order to find out whether these computational techniques are efficient in modeling the process of self-assembly and in predicting the ordered supramolecular structures. Terephthalic acid, isophthalic acid, and phthalic acid, which have been widely studied experimentally, are used as test systems. According to both computational techniques, terephthalic acid molecules form ordered Structures made of parallel molecular chains (same as observed in experiment) at high Surface coverage, whereas less symmetric isophthalic and phthalic acid molecules mostly form disordered arrangements of zigzag chains or long isolated zigzag chains. Both computational techniques reproduce the supramolecular Structure of terephthalic acid, the most symmetric of these molecules. However, MD simulations are more robust, whereas MC simulation results are very dependent oil the choice of the starting Structure.
| Item Type: | Journal Article | ||||
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| Subjects: | Q Science > QA Mathematics Q Science > QD Chemistry Q Science > QP Physiology T Technology |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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| Library of Congress Subject Headings (LCSH): | Monte Carlo method, Self-assembly (Chemistry), Molecular dynamics, Phthalic acid | ||||
| Journal or Publication Title: | Journal of Physical Chemistry C | ||||
| Publisher: | American Chemical Society | ||||
| ISSN: | 1932-7447 | ||||
| Official Date: | 18 March 2010 | ||||
| Dates: |
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| Volume: | Vol.114 | ||||
| Number: | No.10 | ||||
| Number of Pages: | 13 | ||||
| Page Range: | pp. 4376-4388 | ||||
| DOI: | 10.1021/jp911671b | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | Leverhulme Trust (LT) |
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