Molecular Modeling for Industrial Process Design

A special issue of Processes (ISSN 2227-9717). This special issue belongs to the section "Chemical Processes and Systems".

Deadline for manuscript submissions: closed (31 March 2022) | Viewed by 811

Special Issue Editors

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Guest Editor
Department of Chemical, Paper, and Biomedical Engineering, Miami University, 64 Engineering Building 650 E High Street, Oxford, OH 45056, USA
Interests: thermodynamics; phase-equilibrium; molecular simulation; separation processes
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Guest Editor
Department of Chemical and Metallurgical Engineering, Aalto University, 02150 Espoo, Finland
Interests: novel extraction techniques; integration with biorefining processes; environmental impact assessment; economic viability; phase behavior; separation and purification
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The design of more efficient industrial processes is of great economic and environmental importance. Even a minute improvement in existing process technologies could lead to significant cost savings and reduce the environmental footprint of the process. Conventional engineering design schemes to improve performance and reduce costs often neglect the molecular level details of the system of interest. However, it is these molecular level interactions upon which the entire process is built. Significantly greater improvements may be expected if molecular level insight is incorporated in conventional design schemes. Moreover, in general, developing new processes involves multiple years of research and development. Any way to shorten this development will save significant resources.

In this Special Issue entitled “Molecular Modeling for Industrial Process Design”, we will highlight and celebrate the latest research in the application of molecular modeling for process design applications. Topics include, but are not limited to:

  • Molecular thermodynamic models for process modeling, simulation, optimization, and control: equations of state, excess Gibbs free energy models, and related methods;
  • Molecular-based property prediction for early stage process development and design: molecular simulation, electronic structure calculations, group-contribution methods, and related methods;
  • Molecular-based prediction of reaction mechanisms and rate expressions;
  • Molecular models for process intensification;
  • Use of molecular modeling to better understand existing process technologies.

We welcome contributions in the form of full-length articles, short communications, and reviews.

Dr. Andrew S. Paluch
Dr. Behnaz Asadzadeh
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at 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. Processes is an international peer-reviewed open access monthly 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 2000 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.


  • molecular modeling
  • molecular simulation
  • Monte Carlo simulation
  • molecular dynamics
  • electronic structure calculations
  • quantum chemistry
  • molecular theory
  • molecular thermodynamics
  • process design

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Published Papers

There is no accepted submissions to this special issue at this moment.
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