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Computation
Special Issues
Computational Insights into Industrial Chemistry
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Computational Insights into Industrial Chemistry

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

Deadline for manuscript submissions: closed (20 November 2021) | Viewed by 5084

Special Issue Editor

Dr. Alexander S. Novikov

E-Mail Website
Guest Editor
Institute of Chemistry, Saint Petersburg State University, Universitetskii pr., 26, Petergof, 198504 St. Petersburg, Russia
Interests: quantum and computational chemistry; inorganic and coordination chemistry; organometallic chemistry; organic chemistry; catalysis; non-covalent interactions; machine learning and artificial intelligence in chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The aim of this Special Issue of Computation, entitled “Computational Insights into Industrial Chemistry”, is to cover the most recent progress in the rapidly growing field of computational chemistry. This Special Issue will address the following topics:

  • Modeling of the current and promising chemical industrial processes and materials to improve sustainability;
  • Molecular level of understanding of the environmental effects caused by chemical industry activities;
  • Computer-aided molecular design of new materials or catalysts for the circular economy;
  • Condensed phase simulation of the green chemistry and promising advanced materials;
  • Quantum chemical understanding and design of reactions for the future chemical industry.

Both fundamental and applied research is welcome.

Dr. Alexander S. Novikov
Guest Editor

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 submissions that pass pre-check are 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 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 1800 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.

Published Papers (2 papers)

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Editorial

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2 pages, 149 KiB  
Editorial
Computational Insights into Industrial Chemistry
by Alexander S. Novikov
Computation 2020, 8(4), 97; https://0-doi-org.brum.beds.ac.uk/10.3390/computation8040097 - 12 Nov 2020
Cited by 1 | Viewed by 2237
Abstract
This brief Editorial is dedicated to announcing the Special Issue “Computational Insights into Industrial Chemistry”. The Special Issue covers the most recent progress in the rapidly growing field of computational chemistry, and the application of computer modeling in topics relevant to industrial chemistry [...] Read more.
This brief Editorial is dedicated to announcing the Special Issue “Computational Insights into Industrial Chemistry”. The Special Issue covers the most recent progress in the rapidly growing field of computational chemistry, and the application of computer modeling in topics relevant to industrial chemistry (chemical industrial processes and materials, environmental effects caused by chemical industry activities, computer-aided design of catalysts, green chemistry, etc.). Full article
(This article belongs to the Special Issue Computational Insights into Industrial Chemistry)

Research

Jump to: Editorial

11 pages, 460 KiB  
Article
Potential Water Recovery from Biomass Boilers: Parametric Analysis
by Daniele Dondi, Cristina D. López Robles, Anna Magrini and Marco Cartesegna
Computation 2021, 9(5), 53; https://0-doi-org.brum.beds.ac.uk/10.3390/computation9050053 - 27 Apr 2021
Cited by 1 | Viewed by 1963
Abstract
A fundamental component of the losses of convection boilers is localized in the warm fumes that are expelled. In the warm fumes, not only energy is lost, but water is also formed from the combustion reaction in the form of steam which is [...] Read more.
A fundamental component of the losses of convection boilers is localized in the warm fumes that are expelled. In the warm fumes, not only energy is lost, but water is also formed from the combustion reaction in the form of steam which is expelled through the exhaust. Modern fuel boilers recover both the heat from the fumes and the latent heat of condensation from water vapor. Depending on the chemical composition of the fuel, different amounts of steam are produced together with heat and different combustion conditions, such as air in excess. In this article, a computational tool was established to simulate a combustion system mainly (but not only) focusing on the prediction of the amount of water produced. In fact, while steam in fossil fuel boilers is commonly condensed, this is not so when the fuel is a biomass. Furthermore, biomasses could contain moisture in different amounts, thus affecting the production of water and the heat of combustion. The study shows that a ten-fold amount of water is formed from biomass combustion with respect to fossil fuels (when the same energy output is produced). As a result, the recovery of water is amenable in biomasses, both from the energetic point of view and for liquid water production. In fact, the water recovered from the fumes might be also reused in other processes such as the cleaning of fumes or agriculture (after treatment). Full article
(This article belongs to the Special Issue Computational Insights into Industrial Chemistry)
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