Article
Chemistry, Physical
Marko R. Ivancevic, Melissa L. Ball, Vinayak Bhat, Jesse A. Wisch, Sean R. Parkin, Chad Risko, Barry P. Rand, Yueh-Lin Loo
Summary: Contorted polycyclic aromatic molecules have been studied as host molecules for fullerenes, but their association is generally weak. In this study, researchers designed and synthesized π-extended buckybowls with larger surface areas. These buckybowls can form stronger complexes with fullerenes, especially those with butoxy side chains, due to their larger dipole moments and preferred 1:2 stoichiometry.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Ralf Wehlitz, Tim Hartman, David L. Huber
Summary: This study examined the production of doubly charged molecular ions by a single photon for various aromatic molecules and discussed how the different molecular structures affected the photon-energy dependence of the ratio of doubly to singly charged parent ions. The results showed that the structures of the aromatic molecules did have an impact on the ratio of doubly to singly charged ions.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Petr Vanura, David Sykora, Tereza Uhlikova
Summary: Experimental evidence showed that the silver cation Ag+ forms a cationic complex [Ag(C20H10)(2)](+) with corannulene, and the most probable structure of the complex was derived using DFT calculations. The central cation Ag+ is positioned between two molecules of the corannulene ligand in the resulting complex, with an interaction energy, E(int), of -335.0 to -306.9 kJ/mol.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Organic
Dmitrii Govorov, Niroodha R. Pitawela, Anna D. Gudmundsdottir
Summary: The difference between the ground and lowest excited states of coronene and corannulene was studied, with a focus on their aromaticity and antiaromaticity. It was found that the T-1 state of corannulene is more stable than that of coronene, making it more suitable for photochemical applications.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Xi Chen, Hidehiro Sakurai, Huan Wang, Simeng Gao, Hong-Da Bi, Fu-Quan Bai
Summary: The research found that the racemic TAS crystal has an advantage in hole transport properties, while the homochiral conformation with perpendicular columnar stacking essentially has better charge transport properties. Using a simple dimer model can predict molecular packing conformation and charge transport properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Gabor Bati, Shoba Laxmi, Mihaiela C. Stuparu
Summary: Corannulene, a curved polycyclic aromatic hydrocarbon, has been synthesized on a multigram scale using mechanochemical synthesis. While a mixer mill approach was suitable for gram-scale synthesis, larger scales utilized planetary mills. The yields were highest at a rotation rate of 400 rpm, with an isolated yield of 90% for 15g of corannulene obtained in a single milling cycle. In total, 98g of corannulene was produced using ball milling-based grinding techniques, highlighting the potential for mechanochemistry in the synthesis of highly curved nanocarbons.
Article
Chemistry, Multidisciplinary
Shingo Hashimoto, Ryohei Kishi, Kazukuni Tahara
Summary: The structures, electronic properties, and aromaticity of a series of thia[4]circulenes are predicted using quantum chemical calculations. The study found that increasing the number of thiophene rings leads to deeper bowl-shaped geometries and decreased HOMO-LUMO gaps. The aromaticity of thia[4]circulenes is determined by the structural and electronic properties of the fused rings.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Physical
Jin-Ting Ye, Li-Hui Wang, Jia-Qi Yu
Summary: Porphyrin tapes with varying bridge ligands were synthesized and their nonlinear optical properties and electron conjugation were studied. The carbonyl-inserted arch-tapes showed enhanced nonlinear optical responses and the structure contortion directly affected their optical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Ismahene Ben Khemis, Fatma Aouaini, Siwar Ben Hadj Hassine, Abdelmottaleb Ben Lamine
Summary: The Asian honeybee Apis cerana cerana's olfactory system plays a crucial role in its survival activities, and the olfactory receptors are essential for odorant detection, recognition, and coding. Studying the olfactory system of Asian honeybees can provide valuable insights into insect olfactory perception. The Apis cerana cerana olfactory receptor AcerOr1 showed high sensitivity and discrimination power for undecanoic acid, 1-octyl alcohol, and 1-nonanol at concentrations of 10-7 mol/L. The adsorption energy values ranged from 17.91 to 24.00 kJ/mol, indicating the exothermic and physisorption nature of the studied floral odorants on AcerOr1.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Chemistry, Physical
Shanshan Ruan, Ying Shi, Chunlan Qin, Kangwei Xu, Chenliang He, Lidong Zhang
Summary: Soot is a harmful pollutant caused by combustion, and understanding the growth mechanism of polycyclic aromatic hydrocarbons (PAHs) can help reduce soot release. This study investigates the effect of buckminsterfullerene (C-60) as a substitute for soot particles on the growth of coronene (a type of PAH) through hydrogenation reactions. The calculated results show that C-60 provides new pathways for coronene growth through hydrogenation. This study contributes to the understanding of the effect of soot on the growth pathway of PAHs.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Lorenzo Luciani, Nicola Sargentoni, Claudio Magini, Rossana Galassi
Summary: The synthesis of hybrid organometallic/organic materials using mechanochemical liquid assisted grinding (LAG) method is studied in this work. The structural changes and surface morphology of the materials are analyzed by FT-IR spectroscopy and SEM. Elemental analysis and spectroscopic techniques are used for characterization.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Yao-Dong Song, Qian-Ting Wang
Summary: A new series of corannulene derivatives with two mixed pi-conjugated bridge have been theoretically designed and investigated, showing that these molecules have large energy gaps. The study also reveals that employing two mixed pi-conjugated bridge can significantly increase the first hyperpolarizability of the compounds.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Chemistry, Physical
Gabriel F. de Melo, David A. Dixon
Summary: In this study, spectroscopic and thermodynamic properties of AcH and PaH were predicted using the Feller-Peterson-Dixon composite approach. The results were compared with previous studies on ThH and UH to identify trends in the actinide series. It was found that there are differences in the adiabatic electron affinities, ionization energies, and bond dissociation energies among the different compounds.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Materials Science, Multidisciplinary
M. Y. Raia, R. Masrour, M. Hamedoun, J. Kharbach, A. Rezzouk, N. Benzakour, K. Bouslykhane
Summary: Density functional theory (DFT) calculations using FP-LAPW method were performed to investigate the structural, thermodynamic, electronic, magnetic, optical, and thermoelectric properties of the Tb2Rh3Ge alloy. Ferromagnetic state was found to be more stable than paramagnetic state based on lattice parameter optimization. The alloy exhibited a ferromagnetic metallic character. Optical parameters and thermal properties were calculated.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Environmental Sciences
Shenggui Ma, Jundong Guo, Xue Ye, Bowen Tian, Xia Jiang, Tao Gao
Summary: The study found that α-MnO2 has high catalytic activity and the highest sulfur capacity, while MnO2-MnO2 has poor catalytic performance.
Review
Chemistry, Physical
Wan Nor Roslam Wan Isahak, Lina Mohammed Shaker, Ahmed Al-Amiery
Summary: Once active sites and selectivity are fully resolved, metal-free catalysts like 3D graphene or carbon nanotubes (CNT) can effectively substitute expensive noble metals for catalyzing CO2. CO2 hydrogenation into hydrocarbon compounds offers a promising method to convert environmental wastes into useful energy storage or industrial wealth, while also addressing the environmental and energy issues caused by CO2 emissions. The progress made in utilizing three-dimensional (3D) nanomaterials and their compounds as catalysts for CO2 hydrogenation is discussed, along with recent advances in catalytic performance and conversion mechanism using experiments and DFT simulations.
Article
Multidisciplinary Sciences
Davoud Dastan, Mustafa K. A. Mohammed, Ali K. Al-Mousoi, Anjan Kumar, Sinan Q. Salih, P. S. JosephNg, Duha S. Ahmed, Rahul Pandey, Zaher Mundher Yaseen, M. Khalid Hossain
Summary: According to recent reports, planar structure-based organometallic perovskite solar cells (OPSCs) have achieved remarkable power conversion efficiency (PCE), making them very competitive with the more traditional silicon photovoltaics. In this study, indium sulfide (In2S3)-based planar heterojunction OPSCs were proposed and simulated using the SCAPS-1D program. The numerical calculations revealed the significant influence of MAPbI(3) absorber material's thickness and defect density on PCE. The results showed that PCE gradually improved with increasing perovskite layer thickness, reaching a maximum value at thicknesses greater than 500 nm.
SCIENTIFIC REPORTS
(2023)
Review
Nanoscience & Nanotechnology
Lina M. Shaker, Ahmed Al-Amiery, Mohd S. Takriff, Wan Nor Roslam Wan Isahak, Ahmed Salih Mahdi, Waleed Khalid Al-Azzawi
Summary: The field of vision correction is constantly evolving to meet the increasing demand for more advanced and personalized solutions. This Review provides a comprehensive overview of electronic contact lenses technology, including its current state, types, benefits, limitations, recent advancements, and applications in healthcare, sports, and entertainment. It also addresses safety and ethical considerations, as well as the future outlook of this technology and its potential impact on the way we interact with the world.
Article
Multidisciplinary Sciences
Ali Kadhim Al-Edan, Wan Nor Roslam Wan Isahak, Zatil Amali Che Ramli, Waleed Khalid Al-Azzawi, Abdul Amir H. Kadhum, Hazim Saad Jabbar, Ahmed Al-Amiery
Summary: Due to environmental concerns and regulations, there is a high demand for sustainable corrosion inhibitors. This study synthesized amide N-(4-aminobutyl)palmitamide (BAPA) using a green and rapid technique, which showed a higher yield and shorter reaction time compared to conventional methods. BAPA was found to delay and reduce corrosion on mild steel by forming a protective layer, with the inhibition efficiency increasing with amide concentration.
Review
Optics
Lina M. Shaker, Ahmed A. Al-Amiery, Waleed Khalid Al-Azzawi
Summary: Contact lenses have become increasingly popular due to their convenience and improved visual acuity. This mini-review explores the different types of contact lenses available and discusses their advantages and disadvantages. Recent advances in technology have improved the comfort and effectiveness of contact lenses. It is important to consider both the pros and cons of contact lenses and properly care for them for maintaining healthy eyes.
JOURNAL OF OPTICS-INDIA
(2023)
Article
Optics
Lina M. Shaker, Ahmed Alamiery, Mohd S. Takriff, Wan Nor Roslam Wan Isahak
Summary: Optical designers aim to create eye models that closely resemble the human eye. The Liou and Brennan Eye Model (LBEM) has been successful in testing contact lenses using the ZEMAX optical design program. The balance between refractive index and the Abbe number is still being investigated worldwide. Only two optical polymers (PMMA and PHEMA) are currently used for contact lens manufacturing.
JOURNAL OF OPTICS-INDIA
(2023)
Article
Optics
Lina M. Shaker, Sanaa Abdulhadi, Waleed Khalid Al-Azzawi, Ahmed Alamiery, Mohd S. Takriff, Wan Nor Roslam Wan Isahak
Summary: This paper investigates the preparation of three contact lenses by doping PVP hydrogel with different concentrations of silver nanoparticles. The evaluation of vision correction and the effect of changing the concentration of Ag NPs on its refractive index were studied.
JOURNAL OF OPTICS-INDIA
(2023)
Article
Green & Sustainable Science & Technology
Miqdam T. Chaichan, Hussein A. Kazem, Moafaq K. S. Al-Ghezi, Ali H. A. Al-Waeli, Ali J. Ali, Kamaruzzaman Sopian, Abdul Amir H. Kadhum, Wan Nor Roslam Wan Isahak, Mohd S. Takriff, Ahmed A. Al-Amiery
Summary: The study aimed to find the most suitable nanofluid for cooling photovoltaic/thermal (PVT) systems in the harsh summer conditions of Baghdad. Multi-walled carbon nanotubes (MWCNTs) were selected as additive particles, and various parameters were tested. Water was chosen as the base fluid, and when 1% MWCNT mass fraction was added, the thermal conductivity (TC) of all tested fluids increased significantly. A nanofluid consisting of 0.5% MWCNTs, water, and CTAB as the surfactant was found to be the most effective. This nanofluid-cooled PVT system achieved higher electrical and thermal efficiencies compared to standalone PV and water-cooled PVT systems, confirming its suitability for the severe weather conditions of Baghdad.
Article
Chemistry, Multidisciplinary
Miqdam T. Chaichan, Hussein A. Kazem, Moafaq Al-Ghezi, Ali Al-Waeli, Ali J. Ali, Kamaruzzaman Sopian, Abdul Amir Kadhum, Wan Nor Roslam Wan Isahak, Mohd S. Takriff, Ahmed A. Al-Amiery
Summary: In this study, multiwalled carbon nanotubes were used as added particles in nanofluids to investigate the most suitable nanofluid for cooling PVT systems in extreme summer environments. The parameters of base fluid, surfactant, and sonication time were examined. Water was chosen as the base fluid instead of other potential candidates. The nanofluid tested in Baghdad city resulted in significant enhancements in thermal conductivity compared to other fluids, and the nanofluid-cooled PVT system showed higher electrical and thermal efficiencies than standalone PV technology and water-cooled PVT systems.
Article
Chemistry, Multidisciplinary
Saif H. Majeed, Amar S. Abdul-Zahra, Dheya G. Mutasher, Hayder A. Dhahd, Mohammed A. Fayad, Ali H. A. Al-Waeli, Hussein A. Kazem, Miqdam T. Chaichan, Ahmed A. Al-Amiery, Wan Nor Roslam Wan Isahak
Summary: In this study, a PVT system with an underground heat exchanger was used to achieve optimal performance and cooling for photovoltaic panels. The chosen site in Baghdad, Iraq had a stable soil temperature and the PVT system showed a significant increase in surface temperature and electrical efficiency compared to standalone PV. The results demonstrate the feasibility and acceptable efficiency of the proposed system in harsh weather conditions.
Review
Optics
Lina M. M. Shaker, Ahmed Al-Amiery, Mohd S. S. Takriff, Wan Nor Roslam Wan Isahak, Waleed Khalid Al-Azzawi
Summary: The use of contact lenses has become popular for their convenience and visual correction capabilities. However, their environmental impacts and sustainability concerns have arisen. This mini review explores the contact lenses' optics, environmental effects, and advancements in eco-friendly alternatives. It discusses materials, optical properties, potential consequences of improper disposal, and highlights recent developments in eco-friendly materials, recycling programs, and biodegradable options. By examining optics, environmental effects, and sustainability, this review provides valuable insights for individuals and professionals seeking clear vision while making environmentally conscious choices.
JOURNAL OF OPTICS-INDIA
(2023)
Article
Optics
Lina M. Shaker, Ahmed Alamiery, Wan Nor Roslam Wan Isahak, Waleed Khalid Al-Azzawi
Summary: Corrosion is a critical issue for solar cells and can impact their performance and lifespan. This review article provides an overview of various corrosion mechanisms affecting solar cells, including moisture-induced corrosion, galvanic corrosion, and corrosion in harsh environments. The adverse effects of corrosion on commonly used solar cell materials, such as silicon, metals, and transparent conductive oxides, are discussed. Strategies and technologies to prevent and control corrosion in solar cells, characterization methods, and accelerated testing approaches are explored. This review aims to enhance understanding of corrosion issues in solar cells and provide insights for the development of corrosion-resistant materials and protective measures.
JOURNAL OF OPTICS-INDIA
(2023)
Article
Optics
Ahmed Salih Mahdi, Lina M. Shaker, Ahmed Alamiery
Summary: This article introduces the organic solar cells as promising alternatives to traditional inorganic solar cells, discussing recent advancements in materials, device architecture, and performance optimization. It emphasizes on the role of molecular engineering in achieving high power conversion efficiencies and explores cutting-edge device architectures such as tandem and multi-junction cells. It also presents strategies for performance optimization, focusing on interface engineering, morphological control, and stability enhancement.
JOURNAL OF OPTICS-INDIA
(2023)
Article
Thermodynamics
Ahmed Alamiery, Waleed K. Al-Azzawi
Summary: This study investigates the efficacy of 3-(1,3-oxazol-5-yl)aniline (3-OYA) as a corrosion inhibitor for mild steel in a hydrochloric acid (HCl) solution. The results reveal that 3-OYA, at a concentration of 0.05 mM, exhibits an outstanding protection efficacy of 93.5%. The inhibition mechanism is attributed to the formation of a protective adsorption layer on the mild steel surface.
INTERNATIONAL JOURNAL OF LOW-CARBON TECHNOLOGIES
(2023)
Review
Chemistry, Physical
Ahmed A. Al-Amiery, Waleed Khalid Al-Azzawi
Summary: This comprehensive review provides a detailed overview of the use of Mannich bases as corrosion inhibitors, showcasing their promising results in preventing corrosion of diverse metals in various environments. The paper encompasses the synthesis of Mannich bases, the examination of their inhibition performance and corrosion inhibition mechanisms, and the exploration of their structure-activity relationships and diverse applications.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
