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Computation
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Feature Papers
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Feature Papers

A special issue of Computation (ISSN 2079-3197).

Deadline for manuscript submissions: closed (28 February 2013) | Viewed by 8718

Special Issue Editor

Dr. Joshua A. Anderson

E-Mail Website
Guest Editor
Glotzer Group, NCRC B10-G033, 2800 Plymouth Road, Ann Arbor, MI 48109-2800, USA
Interests: cuda; gpu; high performance computing; molecular dynamics; monte carlo; numerical optimization algorithms; soft matter; polymers; statistical mechanics

Special Issue Information

Dear Colleagues,

I invite you to submit scholarly research papers to the first special issue of the journal Computation. Papers discussing computational models, methods, and their application in fields of science and engineering, are all welcome. Topics of interest include, but are not limited to astronomy, protein structure, soft matter self assembly, electronic structure, designer materials, acoustics, transport phenomena, and cell functions. Computation is important in current science and engineering research, enabling models with full atomistic detail, fast exploration of large parameter spaces, and analysis of experimental data. Research papers, reviews, and communications on all topics related to computation are invited.

Dr. Joshua A. Anderson
Guest Editor

Submission

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Computation is an international peer-reviewed Open Access quarterly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. For the first couple of issues the Article Processing Charge (APC) will be waived for well-prepared manuscripts. English correction and/or formatting fees of 250 CHF (Swiss Francs) will be charged in certain cases for those articles accepted for publication that require extensive additional formatting and/or English corrections.

Keywords

  • fluid dynamics
  • density functional theory
  • molecular dynamics
  • monte carlo
  • high performance computing

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Published Papers (1 paper)

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Research

1072 KiB  
Article
Effect of Isotopic Substitution on Elementary Processes in Dye-Sensitized Solar Cells: Deuterated Amino-Phenyl Acid Dyes on TiO2
by Sergei Manzhos, Hiroshi Segawa and Koichi Yamashita
Computation 2013, 1(1), 1-15; https://doi.org/10.3390/computation1010001 - 11 Mar 2013
Cited by 4 | Viewed by 8340
Abstract
We present the first computational study of the effects of isotopic substitution on the operation of dye-sensitized solar cells. Ab initio molecular dynamics is used to study the effect of deuteration on light absorption, dye adsorption dynamics, the averaged over vibrations driving force [...] Read more.
We present the first computational study of the effects of isotopic substitution on the operation of dye-sensitized solar cells. Ab initio molecular dynamics is used to study the effect of deuteration on light absorption, dye adsorption dynamics, the averaged over vibrations driving force to injection (∆Gi) and regeneration (∆Gr), as well as on promotion of electron back-donation in dyes NK1 (2E,4E-2-cyano-5-(4-dimethylaminophenyl)penta-2,4-dienoic acid) and NK7 (2E,4E-2-cyano-5-(4-diphenylaminophenyl)penta-2,4-dienoic acid) adsorbed in monodentate molecular and bidentate bridging dissociative configurations on the anatase (101) surface of TiO2. Deuteration causes a red shift of the absorption spectrum of the dye/TiO2 complex by about 5% (dozens of nm), which can noticeably affect the overlap with the solar spectrum in real cells. The dynamics effect on the driving force to injection and recombination (the difference between the averaged <∆Gi,r> and ∆Gi,requil at the equilibrium configuration) is strong, yet there is surprisingly little isotopic effect: the average driving force to injection <∆Gi> and to regeneration <∆Gr> changes by only about 10 meV upon deuteration. The nuclear dynamics enhance recombination to the dye ground state due to the approach of the electron-donating group to TiO2, yet this effect is similar for deuterated and non-deuterated dyes. We conclude that the nuclear dynamics of the C-H(D) bonds, mostly affected by deuteration, might not be important for the operation of photoelectrochemical cells based on organic dyes. As the expectation value of the ground state energy is higher than its optimum geometry value (by up to 0.1 eV in the present case), nuclear motions will affect dye regeneration by recently proposed redox shuttle-dye combinations operating at low driving forces. Full article
(This article belongs to the Special Issue Feature Papers)
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