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Molecules
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Bio-Based and Safer Solvents
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Bio-Based and Safer Solvents

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Green Chemistry".

Deadline for manuscript submissions: closed (31 October 2020) | Viewed by 22024

Special Issue Editors

Dr. James Sherwood

E-Mail Website
Guest Editor
Green Chemistry Centre of Excellence, Department of Chemistry, University of York, Heslington, York YO10 5DD, UK
Interests: bio-based solvents; solvent effects in organic synthesis
Special Issues, Collections and Topics in MDPI journals
Dr. Thomas J. Farmer

E-Mail Website
Guest Editor
Green Chemistry Centre of Excellence, Department of Chemistry, University of York, Heslington, York YO10 5DD, UK
Interests: bio-based products; clean synthesis; bio-based polymers; platform molecules
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. James H. Clark

E-Mail Website
Guest Editor
Green Chemistry Centre of Excellence, Department of Chemistry, University of York, Heslington, York YO10 5DD, UK
Interests: green chemistry; heterogeneous catalysis; circular economy
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Solvents are ubiquitous petrochemicals found in manufacturing processes and products. For decades, toxic, flammable, and environmentally-damaging solvents have been used to make paints and coatings, pharmaceuticals, polymers, and to clean apparatus and degrease components and surfaces. With the onset of Green Chemistry and expanding international chemical regulations, there is a demand for safer solvents made from renewable resources. Recent research in this area has generated a variety of new solvents at various stages of development, from exploratory work to pilot plant. At present, the most problematic solvents are still used due to familiarity, availability and price. More needs to be done to introduce safer bio-based solvents at the scale required to make a substantial impact on the solvent market.

This Special Issue will bring together researchers from different disciplines with the purpose of providing and demonstrating the use of safe and sustainable solvents for the benefit of industry and society. Contributions are welcome from chemistry, biochemistry, chemical engineering, toxicology, policy, and the environmental sciences. We welcome submissions of original research and reviews that address some aspect of the Special Issue’s theme.

Dr. James Sherwood
Dr. Thomas J. Farmer
Dr. James H. Clark
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 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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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.

Keywords

  • Solvents
  • Toxicology
  • Green Chemistry
  • Organic synthesis
  • Bio-based chemicals
  • Renewable resources

Published Papers (4 papers)

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Research

15 pages, 24489 KiB  
Article
Green Deep Eutectic Solvents for Microwave-Assisted Biomass Delignification and Valorisation
by Giorgio Grillo, Emanuela Calcio Gaudino, Roberto Rosa, Cristina Leonelli, Ana Timonina, Saulius Grygiškis, Silvia Tabasso and Giancarlo Cravotto
Molecules 2021, 26(4), 798; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26040798 - 04 Feb 2021
Cited by 29 | Viewed by 3948
Abstract
Aiming to fulfil the sustainability criteria of future biorefineries, a novel biomass pretreatment combining natural deep eutectic solvents (NaDESs) and microwave (MW) technology was developed. Results showed that NaDESs have a high potential as green solvents for lignin fractionation/recovery and sugar release in [...] Read more.
Aiming to fulfil the sustainability criteria of future biorefineries, a novel biomass pretreatment combining natural deep eutectic solvents (NaDESs) and microwave (MW) technology was developed. Results showed that NaDESs have a high potential as green solvents for lignin fractionation/recovery and sugar release in the following enzymatic hydrolysis. A new class of lignin derived NaDESs (LigDESs) was also investigated, showing promising effects in wheat straw delignification. MW irradiation enabled a fast pretreatment under mild condition (120 °C, 30 min). To better understand the interaction of MW with these green solvents, the dielectric properties of NaDESs were investigated. Furthermore, a NaDES using the lignin recovered from biomass pretreatment as hydrogen bond donor was prepared, thus paving the way for a “closed-loop” biorefinery process. Full article
(This article belongs to the Special Issue Bio-Based and Safer Solvents)
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27 pages, 4094 KiB  
Article
SUSSOL—Using Artificial Intelligence for Greener Solvent Selection and Substitution
by Hannes Sels, Herwig De Smet and Jeroen Geuens
Molecules 2020, 25(13), 3037; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules25133037 - 03 Jul 2020
Cited by 17 | Viewed by 5462
Abstract
Solvents come in many shapes and types. Looking for solvents for a specific application can be hard, and looking for green alternatives for currently used nonbenign solvents can be even harder. We describe a new methodology for solvent selection and substitution, by applying [...] Read more.
Solvents come in many shapes and types. Looking for solvents for a specific application can be hard, and looking for green alternatives for currently used nonbenign solvents can be even harder. We describe a new methodology for solvent selection and substitution, by applying Artificial Intelligence (AI) software to cluster a database of solvents based on their physical properties. The solvents are processed by a neural network, the Self-organizing Map of Kohonen, which results in a 2D map of clusters. The resulting clusters are validated both chemically and statistically and are presented in user-friendly visualizations by the SUSSOL (Sustainable Solvents Selection and Substitution Software) software. The software helps the user in exploring the solvent space and in generating and evaluating a list of possible alternatives for a specific solvent. The alternatives are ranked based on their safety, health, and environment scores. Cases are discussed to demonstrate the possibilities of our approach and to show that it can help in the search for more sustainable and greener solvents. The SUSSOL software makes intuitive sense and in most case studies, the software confirms the findings in literature, thus providing a sound platform for selecting the most sustainable solvent candidate. Full article
(This article belongs to the Special Issue Bio-Based and Safer Solvents)
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14 pages, 1328 KiB  
Article
Effect of Four Novel Bio-Based DES (Deep Eutectic Solvents) on Hardwood Fractionation
by Paulo Torres, Mercè Balcells, Enrique Cequier and Ramon Canela-Garayoa
Molecules 2020, 25(9), 2157; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules25092157 - 05 May 2020
Cited by 21 | Viewed by 4889
Abstract
Using the basic principle of construction between a hydrogen bond acceptor (HBA) and a hydrogen bond donor (HBD), four bio-based deep eutectic solvents (DESs) were prepared in a 1:2 molar ratio of HBA:HBD. 2,3-Dihydroxypropyl-1-triethylammonium chloride ([C9H22N+O2 [...] Read more.
Using the basic principle of construction between a hydrogen bond acceptor (HBA) and a hydrogen bond donor (HBD), four bio-based deep eutectic solvents (DESs) were prepared in a 1:2 molar ratio of HBA:HBD. 2,3-Dihydroxypropyl-1-triethylammonium chloride ([C9H22N+O2]Cl−) was synthesized from raw glycerol and used as an HBA. Lactic acid, urea, pure glycerol, and ethylene glycol were selected as HBD. Attempts to prepare DESs, using citric acid and benzoic acid as HBDs, were unsuccessful. All these DESs were characterized using FTIR and NMR techniques. Besides, physicochemical parameters such as pH, viscosity, density, and melting point were determined. The behavior of these DES to fractionate olive pomace was studied. Lignin recovery yields spanned between 27% and 39% (w/w) of the available lignin in olive pomace. The best DES, in terms of lignin yield ([C9H22N+O2]Cl− -lactic acid), was selected to perform a scale-up lignin extraction using 40 g of olive pomace. Lignin recovery on the multigram scale was similar to the mg scale (38% w/w). Similarly, for the holocellulose-rich fractions, recovery yields were 34% and 45% for mg and multi-gram scale, respectively. Finally, this DES was used to fractionate four fruit pruning samples. These results show that our novel DESs are alternative approaches to the ionic liquid:triethylammonium hydrogen sulfate and the widely used DES: choline chloride:lactic acid (1:10 molar ratio) for biomass processing. Full article
(This article belongs to the Special Issue Bio-Based and Safer Solvents)
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15 pages, 3739 KiB  
Article
A Method of Calculating the Kamlet–Abboud–Taft Solvatochromic Parameters Using COSMO-RS
by James Sherwood, Joe Granelli, Con R. McElroy and James H. Clark
Molecules 2019, 24(12), 2209; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules24122209 - 13 Jun 2019
Cited by 25 | Viewed by 6861
Abstract
There is demand for safer and bio-based solvents, brought on by legislation and sustainability objectives. The prediction of physical properties is highly desirable to help design new molecules. Here we present an in silico approach to obtain calculated Kamlet–Abboud–Taft solvatochromic parameters using virtual [...] Read more.
There is demand for safer and bio-based solvents, brought on by legislation and sustainability objectives. The prediction of physical properties is highly desirable to help design new molecules. Here we present an in silico approach to obtain calculated Kamlet–Abboud–Taft solvatochromic parameters using virtual experiments. The tautomerisation equilibrium of methyl acetoacetate and dimedone was calculated in different solvents with COSMO-RS theory and converted into estimates of solvent dipolarity and hydrogen bond accepting ability, respectively. Hydrogen bond donating ability was calculated as a function of the electron deficient surface area on protic solvents. These polarity descriptors correlate with rate constants and equilibria, and so ability of calculated Kamlet–Abboud–Taft solvatochromic parameters to recreate experimental free energy relationships was tested with sixteen case studies taken from the literature. The accuracy of the calculated parameters was also satisfactory for solvent selection, as demonstrated with a 1,4-addition reaction and a multicomponent heterocycle synthesis. Full article
(This article belongs to the Special Issue Bio-Based and Safer Solvents)
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