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Molecular Research on Chemical, Physical and Optical Properties of Materials
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Molecular Research on Chemical, Physical and Optical Properties of Materials

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (30 November 2023) | Viewed by 16082

Special Issue Editors

Dr. Ye Yuan

E-Mail Website
Guest Editor
1. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan, China
2. School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430064, China
Interests: green chemistry; CO2 capture and utilization (CCU); nano organometallic catalytic materials (MOFs, MOPs); organic synthesis of fine chemicals and polymers; synthesis and application of perovskite or other organic photoelectric materials
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Yang Yang

E-Mail Website
Guest Editor
State Key Laboratory of Modern Optical Instrumentation, Institute for Advanced Photonics, College of Optical Science and Engineering, Zhejiang University, Hangzhou 310027, China
Interests: optoelectronic devices; photovoltaic; photoelectric detection; X-ray detection and light emitting devices; spectral technologies and optoelectronic semiconductor materials
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues, 

For modern science and technology, researches on a molecular level become more and more crucial. As the basic units of substances, the related molecules act as the intrinsic role to influence the chemical, physical and optical properties of materials, which are generally considered to be the ultimate reasons for most scientific problems. This Special Issue of Molecular Research on Chemical, Physical and Optical Properties of Materials aims to collect the featured research on specific molecules, which reveals the relationship between the microscopic molecules and the macroscopic properties of the corresponding materials or devices. These various properties are suggested but not limited to physical/chemical absorption, chemical reactivity, catalytic activity, optical or photovoltaic property, photoelectric detection, etc. We aim to collect high-quality works on the many open questions of relevant interest. The collection is open to experimental and theoretical research, including molecular dynamics simulation studies. We intend to present comprehensive analyses of the studied subjects and to encourage the expression of individual points of view. We welcome all the experts in the related fields to contribute original research articles as well as reviews.

Editorial Board Members of this Section of IJMS are highly encouraged to contribute by submitting their reports on relevant advances in their field. We look forward to receiving your submissions of top-quality papers covering the main findings of the latest research in the related fields.

Dr. Ye Yuan
Prof. Dr. Yang Yang 
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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

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Keywords

  • molecules
  • physical/chemical absorption
  • chemical synthesis
  • catalysis (including electrocatalysis, photocatalysis,etc.)
  • mechanism on molecular level
  • molecular dynamic simulations
  • optical materials
  • optoelectronic devices
  • photoelectric detection
  • semiconductors

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Published Papers (7 papers)

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Research

14 pages, 9055 KiB  
Article
Multifunctional Biomass-Based Ionic Liquids/CuCl-Catalyzed CO2-Promoted Hydration of Propargylic Alcohols: A Green Synthesis of α-Hydroxy Ketones
by Ye Yuan, Siqi Zhang, Kang Duan, Yong Xu, Kaixuan Guo, Cheng Chen, Somboon Chaemchuen, Dongfeng Cao and Francis Verpoort
Int. J. Mol. Sci. 2024, 25(3), 1937; https://doi.org/10.3390/ijms25031937 - 5 Feb 2024
Viewed by 1362
Abstract
α-Hydroxy ketones are a class of vital organic skeletons that generally exist in a variety of natural products and high-value chemicals. However, the traditional synthetic route for their production involves toxic Hg salts and corrosive H2SO4 as catalysts, resulting in [...] Read more.
α-Hydroxy ketones are a class of vital organic skeletons that generally exist in a variety of natural products and high-value chemicals. However, the traditional synthetic route for their production involves toxic Hg salts and corrosive H2SO4 as catalysts, resulting in harsh conditions and the undesired side reaction of Meyer–Schuster rearrangement. In this study, CO2-promoted hydration of propargylic alcohols was achieved for the synthesis of various α-hydroxy ketones. Notably, this process was catalyzed using an environmentally friendly and cost-effective biomass-based ionic liquids/CuCl system, which effectively eliminated the side reaction. The ionic liquids utilized in this system are derived from natural biomass materials, which exhibited recyclability and catalytic activity under 1 bar of CO2 pressure without volatile organic solvents or additives. Evaluation of the green metrics revealed the superiority of this CuCl/ionic liquid system in terms of environmental sustainability. Further mechanistic investigation attributed the excellent performance to the ionic liquid component, which exhibited multifunctionality in activating substrates, CO2 and the Cu component. Full article
(This article belongs to the Special Issue Molecular Research on Chemical, Physical and Optical Properties of Materials)
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23 pages, 20800 KiB  
Article
Influence of the Type of Nanofillers on the Properties of Composites Used in Dentistry and 3D Printing
by Małgorzata Noworyta, Monika Topa-Skwarczyńska, Paweł Jamróz, Dawid Oksiuta, Małgorzata Tyszka-Czochara, Klaudia Trembecka-Wójciga and Joanna Ortyl
Int. J. Mol. Sci. 2023, 24(13), 10549; https://doi.org/10.3390/ijms241310549 - 23 Jun 2023
Cited by 8 | Viewed by 2383
Abstract
Photopolymerization is a growing field with an extensive range of applications and is environmentally friendly owing to its energy-efficient nature. Such light-assisted curing methods were initially used to cure the coatings. However, it has become common to use photopolymerization to produce 3D objects, [...] Read more.
Photopolymerization is a growing field with an extensive range of applications and is environmentally friendly owing to its energy-efficient nature. Such light-assisted curing methods were initially used to cure the coatings. However, it has become common to use photopolymerization to produce 3D objects, such as bridges or dental crowns, as well as to cure dental fillings. In this study, polymer nanocomposites containing inorganic nanofillers (such as zinc nano-oxide and zinc nano-oxide doped with two wt.% aluminum, titanium nano-oxide, kaolin nanoclay, zirconium nano-oxide, aluminum nano-oxide, and silicon nano-oxide) were fabricated and studied using Real Time FT-IR to investigate the effects of these nanoadditives on the final conversion rates of the obtained nanocomposites. The effects of the fillers on the viscosity of the produced nanocomposites were also investigated, and 3D prints of the selected nanocomposites were presented. Full article
(This article belongs to the Special Issue Molecular Research on Chemical, Physical and Optical Properties of Materials)
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21 pages, 12182 KiB  
Communication
Polyaromatic Hydrocarbon (PAH)-Based Aza-POPOPs: Synthesis, Photophysical Studies, and Nitroanalyte Sensing Abilities
by Mohammed S. Mohammed, Igor S. Kovalev, Natalya V. Slovesnova, Leila K. Sadieva, Vadim A. Platonov, Alexander S. Novikov, Sougata Santra, Julia E. Morozova, Grigory V. Zyryanov, Valery N. Charushin and Brindaban C. Ranu
Int. J. Mol. Sci. 2023, 24(12), 10084; https://doi.org/10.3390/ijms241210084 - 13 Jun 2023
Cited by 1 | Viewed by 1575
Abstract
1,4-Bis(5-phenyl-2-oxazolyl)benzene (POPOP) is a common scintillation fluorescent laser dye. In this manuscript, the synthesis of 2-Ar-5-(4-(4-Ar’-1H-1,2,3-triazol-1-yl)phenyl)-1,3,4-oxadiazoles (Ar, Ar’ = Ph, naphtalenyl-2, pyrenyl-1, triphenilenyl-2), as PAH-based aza-analogues of POPOP, by means of Cu-catalyzed click reaction between 2-(4-azidophenyl)-5-Ar-1,3,4-oxadiazole and terminal ethynyl-substituted PAHs [...] Read more.
1,4-Bis(5-phenyl-2-oxazolyl)benzene (POPOP) is a common scintillation fluorescent laser dye. In this manuscript, the synthesis of 2-Ar-5-(4-(4-Ar’-1H-1,2,3-triazol-1-yl)phenyl)-1,3,4-oxadiazoles (Ar, Ar’ = Ph, naphtalenyl-2, pyrenyl-1, triphenilenyl-2), as PAH-based aza-analogues of POPOP, by means of Cu-catalyzed click reaction between 2-(4-azidophenyl)-5-Ar-1,3,4-oxadiazole and terminal ethynyl-substituted PAHs is reported. An investigation of the photophysical properties of the obtained products was carried out, and their sensory response to nitroanalytes was evaluated. In the case of pyrenyl-1-substituted aza-POPOP, dramatic fluorescence quenching by nitroanalytes was observed. Full article
(This article belongs to the Special Issue Molecular Research on Chemical, Physical and Optical Properties of Materials)
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16 pages, 2392 KiB  
Article
Ni-Doped In2O3 Nanoparticles and Their Composite with rGO for Efficient Degradation of Organic Pollutants in Wastewater under Visible Light Irradiation
by Amir Habib, Muhammad Shahzeb Khan, Muhammad Zubair and Iftikhar Ul Hasan
Int. J. Mol. Sci. 2023, 24(9), 7950; https://doi.org/10.3390/ijms24097950 - 27 Apr 2023
Cited by 11 | Viewed by 2149
Abstract
The efficient degradation of organic effluent is always desirable when using advanced photocatalysts with enhanced activity under visible light. Nickel-doped indium oxide (Ni-In2O3) is synthesized via a hydrothermal route as well as its composites with reduced graphene oxide (rGO). [...] Read more.
The efficient degradation of organic effluent is always desirable when using advanced photocatalysts with enhanced activity under visible light. Nickel-doped indium oxide (Ni-In2O3) is synthesized via a hydrothermal route as well as its composites with reduced graphene oxide (rGO). Facile synthesis and composite formation methods lead to a well-defined morphology of fabricated nanocomposite at low temperatures. The bandgap energy of indium oxide lies in the range of 3.00–4.30 eV. Its high light absorption capacity, high stability, and non-toxicity make it a choice as a photocatalyst that is active under visible light. The transition metal Ni-doping changes the indium oxide’s chemical, optical, and physicochemical properties. The Ni-In2O3 and rGO composites improved the charge transport and reduced the charge recombination. The phase analysis of the developed photocatalysts was performed using X-ray diffraction (XRD), and the morphological and structural properties were observed using advanced microscopic techniques (SEM and TEM), while UV-vis and FTIR spectroscopic techniques were used to confirm the structure and optical and chemical properties. The electrochemical properties of the photocatalysts were investigated using cyclic voltammetry (CV), linear sweep voltammetry (LSV), and electrochemical impedance spectroscopy (EIS), and the charge-transfer properties of the obtained photocatalysts and the mechanism of the photocatalytic degradation mechanism of methylene blue, a common dye used in the dyeing industry, were determined. Full article
(This article belongs to the Special Issue Molecular Research on Chemical, Physical and Optical Properties of Materials)
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13 pages, 4476 KiB  
Article
Hybrid-Type Transparent Organic Light Emitting Diode with High Contrast Using Switchable Windows
by Seongwook Choi, Chang-Hee Lee, Ju-Hyeok Choi, Sung-Hoon Choi, Bongsoon Kang and Gi-Dong Lee
Int. J. Mol. Sci. 2023, 24(2), 1097; https://doi.org/10.3390/ijms24021097 - 6 Jan 2023
Cited by 3 | Viewed by 2368
Abstract
Transparent organic light emitting diode (OLED) display is one of the most promising devices among next-generation information displays because of beneficial characteristics, such as self-emissive and optically clear properties. Nevertheless, in conventional transparent OLED display devices, there are serious intrinsic problems in terms [...] Read more.
Transparent organic light emitting diode (OLED) display is one of the most promising devices among next-generation information displays because of beneficial characteristics, such as self-emissive and optically clear properties. Nevertheless, in conventional transparent OLED display devices, there are serious intrinsic problems in terms of the transmittance in the dark state because of empty windows in the cell, so the contrast ratio of the transparent OLED display would be deteriorated even though it can exhibit excellent bright state. In general, the transparent mode using the OLED device applies an empty area in each pixel because an emitting device could never reveal the background image, so the transparent OLED should contain the empty area in the pixel for transparent images. This may cause the optical degradation in the dark state. To solve this problem, we propose hybrid-type transparent OLED display modes that apply a liquid crystal (LC) to the transparent window part of the empty space. In this paper, we applied two dichroic LC modes— which use an electrically controlled birefringence (ECB) mode (Heilmeier type) for the polarized mode and a cholesteric LC mode (Guest-Host mode) for the non-polarized mode—to the empty area. In each hybrid mode, we have observed optical performance, including the transmittance in the dark/bright state, contrast ratio and response time as a function of cell parameters. As a result, we confirmed that the dark state and the contrast ratio could be improved by applying the proposed modes without serious decay of the transmittance in the bright state. Full article
(This article belongs to the Special Issue Molecular Research on Chemical, Physical and Optical Properties of Materials)
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19 pages, 3926 KiB  
Article
Cobalt Ferrite/Polyetherimide Composites as Thermally Stable Materials for Electromagnetic Interference Shielding Uses
by Mihai Asandulesa, Corneliu Hamciuc, Aurel Pui, Constantin Virlan, Gabriela Lisa, Andreea Irina Barzic and Bogdan Oprisan
Int. J. Mol. Sci. 2023, 24(2), 999; https://doi.org/10.3390/ijms24020999 - 5 Jan 2023
Cited by 10 | Viewed by 2563
Abstract
The progress of the automated industry has introduced many benefits in our daily life, but it also produces undesired electromagnetic interference (EMI) that distresses the end-users and functionality of electronic devices. This article develops new composites based on a polyetherimide (PEI) matrix and [...] Read more.
The progress of the automated industry has introduced many benefits in our daily life, but it also produces undesired electromagnetic interference (EMI) that distresses the end-users and functionality of electronic devices. This article develops new composites based on a polyetherimide (PEI) matrix and cobalt ferrite (CoFe2O4) nanofiller (10–50 wt%) by mixing inorganic phase in the poly(amic acid) solution, followed by film casting and controlled heating, to acquire the corresponding imide structure. The composites were designed to contain both electric and magnetic dipole sources by including highly polarizable groups (phenyls, ethers, -CN) in the PEI structure and by loading this matrix with magnetic nanoparticles, respectively. The films exhibited high thermal stability, having the temperature at which decomposition begins in the interval of 450–487 °C. Magnetic analyses indicated a saturation magnetization, coercitive force, and magnetic remanence of 27.9 emu g−1, 705 Oe, and 9.57 emu g−1, respectively, for the PEI/CoFe2O4 50 wt%. Electrical measurements evidenced an increase in the conductivity from 4.42 10−9 S/cm for the neat PEI to 1.70 10−8 S/cm for PEI/CoFe2O4 50 wt% at 1 MHz. The subglass γ- and β-relaxations, primary relaxation, and conductivity relaxation were also examined depending on the nanofiller content. These novel composites are investigated from the point of view of their EMI shielding properties, showing that they are capable of attenuating the electric and magnetic parts of electromagnetic waves. Full article
(This article belongs to the Special Issue Molecular Research on Chemical, Physical and Optical Properties of Materials)
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13 pages, 3252 KiB  
Article
Two Facile Aniline-Based Hypercrosslinked Polymer Adsorbents for Highly Efficient Iodine Capture and Removal
by Biying Liu, Chaochao Mao, Zian Zhou, Qiannan Wang, Xiong Zhou, Zhijie Liao, Ran Deng, Defei Liu, Jingzi Beiyuan, Daofei Lv, Jiesen Li, Liyun Huang, Xin Chen and Wenbing Yuan
Int. J. Mol. Sci. 2023, 24(1), 370; https://doi.org/10.3390/ijms24010370 - 26 Dec 2022
Cited by 17 | Viewed by 2396
Abstract
Effective capture and safe disposal of radioactive iodine (129I or 131I) during nuclear power generation processes have always been a worldwide environmental concern. Low-cost and high-efficiency iodine removal materials are urgently needed. In this study, we synthesized two aniline-based hypercrosslinked [...] Read more.
Effective capture and safe disposal of radioactive iodine (129I or 131I) during nuclear power generation processes have always been a worldwide environmental concern. Low-cost and high-efficiency iodine removal materials are urgently needed. In this study, we synthesized two aniline-based hypercrosslinked polymers (AHCPs), AHCP-1 and AHCP-2, for iodine capture in both aqueous and gaseous phases. They are obtained by aniline polymerization through Friedel–Crafts alkylation and Scholl coupling reaction, respectively, with high chemical and thermal stability. Notably, AHCP-1 exhibits record-high static iodine adsorption (250 wt%) in aqueous solution. In the iodine vapor adsorption, AHCP-2 presents an excellent total iodine capture (596 wt%), surpassing the most reported amorphous polymer adsorbents. The rich primary amine groups of AHCPs promote the rapid physical capture of iodine from iodine water and iodine vapor. Intrinsic features such as low-cost preparation, good recyclability, as well as excellent performance in iodine capture indicate that the AHCPs can be used as potential candidates for the removal of iodine from radioactive wastewater and gas mixtures. Full article
(This article belongs to the Special Issue Molecular Research on Chemical, Physical and Optical Properties of Materials)
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