Special Issue "Multiscale Methods for Materials Science"

A special issue of Computation (ISSN 2079-3197). This special issue belongs to the section "Computational Chemistry".

Deadline for manuscript submissions: 30 November 2018

Special Issue Editors

Guest Editor
Dr. Ahmed E. Ismail

Department of Chemical and Biomedical Engineering, West Virginia University, Morgantown, VA, United States
Website | E-Mail
Interests: molecular simulations; renewable and sustainable energy; advanced materials; polymers; biomedical engineering; biomass dissolution; combustion; catalysis
Guest Editor
Dr. B. Christopher Rinderspacher

Weapons and Materials Research Directorate, Army Research Laboatory, Adelphi, MD 20783, USA
Website | E-Mail
Interests: multiscale modeling; polymers; renewable energy; molecular dynamics; biotechnology

Special Issue Information

Dear Colleagues,

Even with the enormous increase in computational power available to researchers, comprehensive material modeling remains a significant challenge, as indicated by efforts such as the Materials Genome Initiative. One of the major difficulties is finding algorithms that are capable of scaling both length and time scales relevant to proper simulation of biomolecules, fracture mechanics, tribology, and a host of other chemical and mechanical processes. A related challenge is how to pass from explicitly particle-based approaches needed at the molecular scale to the continuum representation, which will ultimately be necessary in bulk material simulations.

In this Special Issue, we invite authors to submit their work on recent developments in addressing these problems via new and improved methodologies, or to showcase new applications of existing methods to problems in materials science, including traditional materials, biomaterials and reactive systems. Both original papers and review articles are welcome. Authors interested in submitting a review article are encouraged to contact the Guest Editors in advance to discuss the scope. 

Dr. Ahmed E. Ismail
Dr. B. Christopher Rinderspacher
Guest Editors

Manuscript Submission Information

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. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short 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 thoroughly refereed through a single-blind 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. The Article Processing Charge (APC) for publication in this open access journal is 350 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • coarse-graining
  • multiscale methods
  • multiresolution methods
  • atomistic-to-continuum
  • first-principles methods
  • thermodynamics

Published Papers

This special issue is now open for submission.
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