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From Molecules to Materials, Devices and Processes: The Chemical Basis of Novel Technologies

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

Deadline for manuscript submissions: 31 August 2024 | Viewed by 5070

Special Issue Editors

Prof. Dr. Giuseppina Raffaini

E-Mail Website
Guest Editor
Department of Chemistry, Chemical, and Material Engineering “G. Natta”, Polytechnic University of Milan, Milan, Italy
Interests: molecular dynamics simulations; protein adsorption on biomaterials; modeling of nanomaterials and physisorption; host–guest complexes and molecular recognition; supramolecular complexes for drug delivery; chiral recognition and separation; adsorption and self-aggregation on DNA; organic corrosion inhibitors
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Fabio Ganazzoli

E-Mail Website
Guest Editor
Department of Chemistry, Chemical, and Material Engineering “G. Natta”, Polytechnic University of Milan, Milan, Italy
Interests: polymer conformations and dynamics; branched polymers and dendrimers; molecular dynamics simulations; protein adsorption on biomaterials and nanomaterials; modeling of surface physisorption; modeling of molecular recognition
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Chemistry provides a fundamental tool at the basic molecular level to provide significant advances in current advanced technologies covering a wide range of fields. In this Special Issue, we aim to collect some selected, relevant examples of the chemical foundations of the technologies that produced new scientific and technologically innovative results recently obtained in Italy using various methodologies and approaches, ranging from organic or inorganic synthesis and analytical or computational methodologies to the design of new devices in a wide range of fields, encompassing, for instance, green chemistry and the circular economy, the materials for energy and for biomedical devices, and sensors for water or soil bioremediation or for theragnostics.

Prof. Dr. Giuseppina Raffaini
Prof. Dr. Fabio Ganazzoli
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

  • green chemistry technologies
  • materials for energy
  • biomaterials
  • sensors
  • waste valorization
  • electrochemistry
  • circular economy
  • chemical technologies for healthcare

Published Papers (6 papers)

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Research

14 pages, 2748 KiB  
Article
Viscosity Flow Curves of Agar and the Bounded Ripening Growth Model of the Gelation Onset
by Vincenzo Villani
Molecules 2024, 29(6), 1293; https://doi.org/10.3390/molecules29061293 - 14 Mar 2024
Viewed by 352
Abstract
The gelation kinetics of agar aqueous solutions were studied by means of the viscosity flow curves using a coaxial Couette cylinder viscometer. The viscosity curves show an unusual sigmoidal trend or an exponential decay to a viscous steady state. An original theory of [...] Read more.
The gelation kinetics of agar aqueous solutions were studied by means of the viscosity flow curves using a coaxial Couette cylinder viscometer. The viscosity curves show an unusual sigmoidal trend or an exponential decay to a viscous steady state. An original theory of gelation kinetics was developed considering the coarsening of increasingly larger and more stable clusters due to Ostwald ripening and the breakup of clusters that were too large due to the instability of rotating large particles induced by the shear rate. The developed Bounded Ripening Growth model takes into account the trend of the viscosity curves by means of an autocatalytic process with negative feedback on aggregation according to the logistic kinetic equation, in which the constants k1(γ) and k−(ν) are governed by the surface tension and shear rate, respectively. A dimensionless equation based on the difference between the Weber number and the ratio of the inverse kinetic constant to forward constant, accounts for the behavior of the dispersed phase in equilibrium conditions or far from the hydrostatic equilibrium. Full article
(This article belongs to the Special Issue From Molecules to Materials, Devices and Processes: The Chemical Basis of Novel Technologies)
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19 pages, 2814 KiB  
Article
Pyrrole Compounds from the Two-Step One-Pot Conversion of 2,5-Dimethylfuran for Elastomer Composites with Low Dissipation of Energy
by Simone Naddeo, Davide Gentile, Fatima Margani, Gea Prioglio, Federica Magaletti, Maurizio Galimberti and Vincenzina Barbera
Molecules 2024, 29(4), 861; https://doi.org/10.3390/molecules29040861 - 15 Feb 2024
Viewed by 617
Abstract
A one-pot, two-step process was developed for the preparation of pyrrole compounds from 2,5-dimethylfuran. The first step was the acid-catalyzed ring-opening reaction of 2,5-dimethylfuran (DF), leading to the formation of 2,5-hexanedione (HD). A stoichiometric amount of water and a sub-stoichiometric amount of sulfuric [...] Read more.
A one-pot, two-step process was developed for the preparation of pyrrole compounds from 2,5-dimethylfuran. The first step was the acid-catalyzed ring-opening reaction of 2,5-dimethylfuran (DF), leading to the formation of 2,5-hexanedione (HD). A stoichiometric amount of water and a sub-stoichiometric amount of sulfuric acid were used by heating at 50 °C for 24 h. Chemically pure HD was isolated, with a quantitative yield (up to 95%), as revealed by 1H-NMR, 13C-NMR, and GC-MS analyses. In the second step, HD was used as the starting material for the synthesis of pyrrole compounds via the Paal–Knorr reaction. Various primary amines were used in stoichiometric amounts. 1H-NMR, 13C-NMR, ESI-Mass, and GC-Mass analyses confirmed that pyrrole compounds were prepared with very good/excellent yields (80–95%), with water as the only co-product. A further purification step was not necessary. The process was characterized by a very high carbon efficiency, up to 80%, and an E-factor down to 0.128, whereas the typical E-factor for fine chemicals is between 5 and 50. Water, a co-product of the second step, can trigger the first step and therefore make the whole process circular. Thus, this synthetic pathway appears to be in line with the requirements of a sustainable chemical process. A pyrrole compound bearing an SH group (SHP) was used for the functionalization of a furnace carbon black (CB). The functionalized CB (CB/SHP) was utilized in place of silica, resulting in a 15% mass reduction of reinforcing filler, in an elastomeric composite based on poly(styrene-co-butadiene) from solution anionic polymerization and poly(1,4-cis-isoprene) from Hevea Brasiliensis. Compared to the silica-based composite, a reduction in the Payne effect of about 25% and an increase in the dynamic rigidity (E’ at 70 °C) of about 25% were obtained with CB/SHP. Full article
(This article belongs to the Special Issue From Molecules to Materials, Devices and Processes: The Chemical Basis of Novel Technologies)
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12 pages, 1536 KiB  
Article
Glassy Powder Derived from Waste Printed Circuit Boards for Methylene Blue Adsorption
by Saad Javaid, Alessandra Zanoletti, Angela Serpe, Elza Bontempi, Ivano Alessandri and Irene Vassalini
Molecules 2024, 29(2), 400; https://doi.org/10.3390/molecules29020400 - 13 Jan 2024
Viewed by 681
Abstract
Electronic waste (e-waste) is one of the fastest-growing waste streams in the world and Europe is classified as the first producer in terms of per capita amount. To reduce the environmental impact of e-waste, it is important to recycle it. This work shows [...] Read more.
Electronic waste (e-waste) is one of the fastest-growing waste streams in the world and Europe is classified as the first producer in terms of per capita amount. To reduce the environmental impact of e-waste, it is important to recycle it. This work shows the possibility of reusing glassy substrates, derived from the MW-assisted acidic leaching of Waste Printed Circuit Boards (WPCBs), as an adsorbent material. The results revealed an excellent adsorption capability against methylene blue (MB; aqueous solutions in the concentration range 10−5 M–2 × 10−5 M, at pH = 7.5). Comparisons were performed with reference samples such as activated carbons (ACs), the adsorbent mostly used at the industrial level; untreated PCB samples; and ground glass slides. The obtained results show that MW-treated WPCB powder outperformed both ground glass and ground untreated PCBs in MB adsorption, almost matching AC adsorption. The use of this new adsorbent obtained through the valorization of e-waste offers advantages not only in terms of cost but also in terms of environmental sustainability. Full article
(This article belongs to the Special Issue From Molecules to Materials, Devices and Processes: The Chemical Basis of Novel Technologies)
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23 pages, 4208 KiB  
Article
Cellulose Nanocrystal-Based Emulsion of Thyme Essential Oil: Preparation and Characterisation as Sustainable Crop Protection Tool
by Francesca Baldassarre, Daniele Schiavi, Veronica Di Lorenzo, Francesca Biondo, Viviana Vergaro, Gianpiero Colangelo, Giorgio Mariano Balestra and Giuseppe Ciccarella
Molecules 2023, 28(23), 7884; https://doi.org/10.3390/molecules28237884 - 30 Nov 2023
Cited by 1 | Viewed by 910
Abstract
Essential oil-based pesticides, which contain antimicrobial and antioxidant molecules, have potential for use in sustainable agriculture. However, these compounds have limitations such as volatility, poor water solubility, and phytotoxicity. Nanoencapsulation, through processes like micro- and nanoemulsions, can enhance the stability and bioactivity of [...] Read more.
Essential oil-based pesticides, which contain antimicrobial and antioxidant molecules, have potential for use in sustainable agriculture. However, these compounds have limitations such as volatility, poor water solubility, and phytotoxicity. Nanoencapsulation, through processes like micro- and nanoemulsions, can enhance the stability and bioactivity of essential oils. In this study, thyme essential oil from supercritical carbon dioxide extraction was selected as a sustainable antimicrobial tool and nanoencapsulated in an oil-in-water emulsion system. The investigated protocol provided high-speed homogenisation in the presence of cellulose nanocrystals as stabilisers and calcium chloride as an ionic crosslinking agent. Thyme essential oil was characterised via GC-MS and UV-vis analysis, indicating rich content in phenols. The cellulose nanocrystal/essential oil ratio and calcium chloride concentration were varied to tune the nanoemulsions’ physical–chemical stability, which was investigated via UV-vis, direct observation, dynamic light scattering, and Turbiscan analysis. Transmission electron microscopy confirmed the nanosized droplet formation. The nanoemulsion resulting from the addition of crosslinked nanocrystals was very stable over time at room temperature. It was evaluated for the first time on Pseudomonas savastanoi pv. savastanoi, the causal agent of olive knot disease. In vitro tests showed a synergistic effect of the formulation components, and in vivo tests on olive seedlings demonstrated reduced bacterial colonies without any phytotoxic effect. These findings suggest that crosslinked cellulose nanocrystal emulsions can enhance the stability and bioactivity of thyme essential oil, providing a new tool for crop protection. Full article
(This article belongs to the Special Issue From Molecules to Materials, Devices and Processes: The Chemical Basis of Novel Technologies)
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17 pages, 4775 KiB  
Article
Adsorption Affinities of Small Volatile Organic Molecules on Graphene Surfaces for Novel Nanofiller Design: A DFT Study
by Francesco Moriggi, Vincenzina Barbera, Maurizio Galimberti and Giuseppina Raffaini
Molecules 2023, 28(22), 7633; https://doi.org/10.3390/molecules28227633 - 16 Nov 2023
Cited by 1 | Viewed by 1001
Abstract
The adsorption of organic molecules on graphene surfaces is a crucial process in many different research areas. Nano-sized carbon allotropes, such as graphene and carbon nanotubes, have shown promise as fillers due to their exceptional properties, including their large surface area, thermal and [...] Read more.
The adsorption of organic molecules on graphene surfaces is a crucial process in many different research areas. Nano-sized carbon allotropes, such as graphene and carbon nanotubes, have shown promise as fillers due to their exceptional properties, including their large surface area, thermal and electrical conductivity, and potential for weight reduction. Surface modification methods, such as the “pyrrole methodology”, have been explored to tailor the properties of carbon allotropes. In this theoretical work, an ab initio study based on Density Functional Theory is performed to investigate the adsorption process of small volatile organic molecules (such as pyrrole derivatives) on graphene surface. The effects of substituents, and different molecular species are examined to determine the influence of the aromatic ring or the substituent of pyrrole’s aromatic ring on the adsorption energy. The number of atoms and presence of π electrons significantly influence the corresponding adsorption energy. Interestingly, pyrroles and cyclopentadienes are 10 kJ mol−1 more stable than the corresponding unsaturated ones. Pyrrole oxidized derivatives display more favorable supramolecular interactions with graphene surface. Intermolecular interactions affect the first step of the adsorption process and are important to better understand possible surface modifications for carbon allotropes and to design novel nanofillers in polymer composites. Full article
(This article belongs to the Special Issue From Molecules to Materials, Devices and Processes: The Chemical Basis of Novel Technologies)
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21 pages, 4253 KiB  
Article
Synthesis and Characterization of New Triazole-Bispidinone Scaffolds and Their Metal Complexes for Catalytic Applications
by Arianna Rossetti, Alessandro Sacchetti, Fiorella Meneghetti, Greta Colombo Dugoni, Matteo Mori and Carlo Castellano
Molecules 2023, 28(17), 6351; https://doi.org/10.3390/molecules28176351 - 30 Aug 2023
Cited by 1 | Viewed by 887
Abstract
Bispidines are a family of ligands that plays a pivotal role in various areas of coordination chemistry, with applications in medicinal chemistry, molecular catalysis, coordination polymers synthesis, and molecular magnetism. In the present work, triazole moieties were introduced using the CuAAC click-reaction, with [...] Read more.
Bispidines are a family of ligands that plays a pivotal role in various areas of coordination chemistry, with applications in medicinal chemistry, molecular catalysis, coordination polymers synthesis, and molecular magnetism. In the present work, triazole moieties were introduced using the CuAAC click-reaction, with the aim of expanding the number of coordination sites on the bispidine core. The 1,2,3-triazole rings were thus synthesized on propargyl-derived bispidines after reaction with different alkyl azides. The new class of triazole-bispidines was characterized, and their chelation capabilities were evaluated with different metals through NMR titration, ESI-MS spectrometry, and single-crystal X-ray diffraction (SC-XRD). Finally, the suitability of these molecules as metal ligands for the catalytic Henry reaction was demonstrated with copper and zinc. Full article
(This article belongs to the Special Issue From Molecules to Materials, Devices and Processes: The Chemical Basis of Novel Technologies)
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