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1,036 Matching Results
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Shared metadata for data-centric materials science
Article describes how the expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. The authors mainly focus on computational materials-science data and propose a constructive approach for the FAIRification of the (meta)data related to ground-state and excited-states calculations, potential-energy sampling, and generalized workflows.
Date:
September 14, 2023
Creator:
Ghiringhelli, Luca M.; Baldauf, Carsten; Bereau, Tristan; Brockhauser, Sandor; Carbogno, Chistian; Chamanara, Javad et al.
Object Type:
Article
System:
The UNT Digital Library
A general large-scale synthesis approach for crystalline porous materials
Article describes how crystalline porous materials such as covalent organic frameworks (COFs) metal-organic frameworks (MOFs) and porous organic changes (POCs) have been widely applied in various fields with outstanding performances. In this work, the authors developed a general approach comprising high pressure homogenization (HPH), which can realize large-scale synthesis of crystalline porous materials including COFs, MOFs, and POCs under benign conditions.
Date:
November 2, 2023
Creator:
Liu, Xiongli; Wang, An; Wang, Chunping; Li, Jinli; Zhang, Zhiyuan; Al-Enizi, Abdullah M. et al.
Object Type:
Article
System:
The UNT Digital Library
Symmetry breaking charge transfer leading to charge separation in a far-red absorbing bisstyryl-BODIPY dimer
Article describes how symmetry breaking charge transfer is one of the important photo-events occurring in photosynthetic reaction centers that is responsible for initiating electron transfer leading to a long-lived charge-separated state and has been successfully employed in light-to-electricity converting optoelectronic devices. In this study, the authors report a newly synthesized, far-red absorbing and emitting BODIPY-dimer to undergo symmetry-breaking charge transfer leading to charge-separated states of appreciable lifetimes in polar solvents.
Date:
December 15, 2023
Creator:
Yahagh, Aida; Kaswan, Ram R.; Kazemi, Shahrzad; Karr, Paul A. & D'Souza, Francis
Object Type:
Article
System:
The UNT Digital Library
Enhanced Corrosion Resistance and Surface Wettability of PVDF/ZnO and PVDF/TiO2 Composite Coatings: A Comparative Study
Article describes how this study aims to enhance the practical performance of PVDF/ZnO and PVDF/TiO2 composite coatings known for their distinctive properties. The coatings, applied through spray coating with PVDF and ZnO or TiO2 nanoparticles on glass, steel, and aluminum substrates, underwent a comprehensive evaluation.
Date:
October 4, 2023
Creator:
Mohamed, Adel M. A.; Alateyah, Abdulrahman I.; Hasan, Hosam; Matli, Penchal Reddy; El-Sayed Seleman, Mohamed M.; Ahmed, Essam et al.
Object Type:
Article
System:
The UNT Digital Library
A Novel ppb-Level Sensitive and Highly Selective Europium-Based Diketone Luminescent Sensor for the Quantitative Detection of Aluminum Ions in Water Samples
Article describes how a novel Eu(tta)3([4,4′-(t-bu)2-2,2′-bpy)] complex (tta-thenoyltrifluoroacetone), a ratiometric luminescent-based optical sensor for the quantitative determination of aluminum ion, is synthesized and characterized using XRD and 1H NMR. The sensor reported here is tested for 11 common cations and shows no interference on sensitivity. According to the authors, this is the first known Eu-based luminescence sensor that successfully exhibited the ability to detect aluminum ions in ppb levels in aqueous environments.
Date:
November 6, 2023
Creator:
Rajitha Perera, Nawagamu A. K.; Shankar, Sindhu K.; Archambault, Cynthia M.; Nesterov, Vladimir N.; Marpu, Sreekar; Yan, Hao et al.
Object Type:
Article
System:
The UNT Digital Library
Functional Carbon Capsules Supporting Ruthenium Nanoclusters for Efficient Electrocatalytic 99TcO4-/ReO4 Removal from Acidic and Alkaline Nuclear Wastes
Article describes how the selective removal of the β-emitting pertechnetate ion (99TcO4−) from nuclear waste streams is technically challenging. In this article, a practical approach is proposed for the selective removal of 99TcO4− (or its surrogate ReO4−) under extreme conditions of high acidity, alkalinity, ionic strength, and radiation field.
Date:
September 10, 2023
Creator:
Liu, Xiaolu; Xie, Yinghui; Li, Yang; Hao, Mengjie; Chen, Zhongshan; Yang, Hui et al.
Object Type:
Article
System:
The UNT Digital Library
Improving the Selectivity of the C-C Coupled Product Electrosynthesis by Using Molecularly Imprinted Polymer-An Enhanced Route from Phenol to Biphenol
Authors of the article describe how they developed a procedure for selective 2,4-dimethylphenol, DMPh, direct electro-oxidation to 3,3' ,5,5'-tetramethyl-2,2'-biphenol, TMBh, a C-C coupled product. The authors claim that the procedure is reasonably selective towards TMBh without requiring harmful additives or elevated temperatures.
Date:
October 12, 2023
Creator:
Sudagar, Alcina Johnson; Shao, Shuai; Żołek, Teresa; Maciejewska, Dorota; Asztemborska, Monika; Cieplak, Maciej et al.
Object Type:
Article
System:
The UNT Digital Library
Temperature dependent rate coefficients for the gas-phase OH + Furan-2,5-dione (C4H2O3, maleic anhydride) reaction
Authors of the article assert that rate coefficients, k1(T), for the gas-phase reaction of the OH radical with Furan-2,5-dione (maleic anhydride (MA), C4H2O3), a biomass burning related compound, were measured under pseudo first-order conditions in OH using the pulsed laser photolysis - laser induced fluorescence method over a range of temperature and bath gas pressure. Their results are compared with a previous room temperature relative rate study of the OH + MA reaction and significant discrepancy between the studies is discussed. This is the accepted manuscript version of the published article.
Date:
May 30, 2020
Creator:
Chattopadhyay, Aparajeo; Papadimitriou, Vassileios C.; Marshall, Paul & Burkholder, James B. (James Bart), 1954-
Object Type:
Article
System:
The UNT Digital Library
Ignition delay times of NH3/DME blends at high pressure and low DME fraction: RCM experiments and simulations
Authors of the article describe how autoignition delay times of ammonia/dimethyl ether (NH3/DME) mixtures were measured in a rapid compression machine with DME fractions of 0, 2 and 5 and 100% in the fuel. Analysis of the mechanism indicates that this 'early DME oxidation' generates reactive species that initiate the oxidation of ammonia, which in turn begins heat release that raises the temperature and accelerates the oxidation process towards ignition. This is the accepted manuscript version of the published article.
Date:
January 14, 2021
Creator:
Dai, Liming; Glarborg, Peter; Gersen, Sander; Marshall, Paul; Mokhov, Anatoli & Levinsky, Howard
Object Type:
Article
System:
The UNT Digital Library
Oxidation of methylamine
Article describes how a detailed chemical kinetic model for oxidation of methylamine has been developed, based on theoretical work and a critical evaluation of data from the literature. The mechanism was validated against experimental results from batch reactors, flow reactors, shock tubes, and premixed flames. This is the accepted manuscript version of the published article.
Date:
August 5, 2020
Creator:
Glarborg, Peter; Andreasen, Charlotte S.; Hashemi, Hamid; Qian, Rachel & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Acetaldehyde oxidation at elevated pressure
A detailed chemical kinetic model for oxidation of CH3CHO at intermediate to high temperature and elevated pressure has been developed and evaluated by comparing predictions to novel high-pressure flow reactor experiments as well as shock tube ignition delay measurements and jet-stirred reactor data from literature. The flow reactor experiments were conducted with a slightly lean CH3CHO/O2 mixture highly diluted in N2 at 600–900 K and pressures of 25 and 100 bar. This is the accepted manuscript version of the published article.
Date:
April 10, 2021
Creator:
Hashemi, Hamid; Christensen, Jakob M.; Marshall, Paul & Glarborg, Peter
Object Type:
Article
System:
The UNT Digital Library
Experimental and kinetic modeling study of oxidation of acetonitrile
Article asserts that oxidation of acetonitrile has been studied in a flow reactor in the absence and presence of nitric oxide. A detailed chemical kinetic model for oxidation of acetonitrile was developed, based on a critical evaluation of data from literature. This is the accepted manuscript version of the published article.
Date:
April 10, 2021
Creator:
Alzueta, María U.; Guerrero, Marta; Millera, Angela; Marshall, Paul & Glarborg, Peter
Object Type:
Article
System:
The UNT Digital Library
Selective Noncatalytic Reduction of NOx Using Ammonium Sulfate
Article discusses how ammonium sulfate (AS) is of interest as an additive in stationary combustion plants for the simultaneous control of NOx (through selective noncatalytic reduction, SNCR) and deposition and corrosion (through sulfation of alkali chlorides). The results indicated that sulfur from ammonium sulfate is mainly released as SO3, even though SO2 is detected in increasing concentrations at temperatures above 1000 °C. This is the accepted manuscript version of the published article.
Date:
July 15, 2021
Creator:
Krum, Kristian R. K.; Jensen, Martin; Li, Songgeng; Norman, Thomas; Marshall, Paul; Wu, Hao et al.
Object Type:
Article
System:
The UNT Digital Library
Kinetic fall-off behavior for the Cl + Furan-2,5-dione (C4H2O3, maleic anhydride) reaction
Article discusses how rate coefficients, k, for the gas-phase Cl + Furan-2,5-dione (C4H2O3, maleic anhydride) reaction were measured over the 15–500 torr (He and N2 bath gas) pressure range at temperatures between 283 and 323 K. An atmospheric degradation mechanism for C4H2O3 is proposed based on the observed product yields and theoretical calculations of ring-opening pathways and activation barrier energies at the CBS-QB3 level of theory. This is the accepted manuscript version of the published article.
Date:
February 15, 2021
Creator:
Chattopadhyay, Aparajeo; Gierczak, Tomasz; Marshall, Paul; Papadimitriou, Vassileios C. & Burkholder, James B. (James Bart), 1954-
Object Type:
Article
System:
The UNT Digital Library
New reactions of diazene and related species for modelling combustion of amine fuels
Article discusses how potential energy surfaces for reactions involving N2H2 isomers of diazene (diimide) have been explored using density functional theory, with energies based on coupled-cluster theory. A focus is on processes that create or consume these species, and isomerization between the E (trans) and Z (cis) forms of HNNH. This is the accepted manuscript version of the published article.
Date:
September 24, 2021
Creator:
Marshall, Paul; Rawling, George R. & Glarborg, Peter
Object Type:
Article
System:
The UNT Digital Library
Guanidinium-based covalent organic framework membrane for single-acid recovery
Article discusses how, although acids are extensively used in contemporary industries, time-consuming and environmentally unfriendly processes hinder single-acid recovery from wastes containing various iconic species. The authors rationally designed a membrane with uniform angstrom-sized pore channels and built-in charge-assisted hydrogen bond donors that preferentially conducted HCl while exhibiting negligible conductance for other compounds.
Date:
June 21, 2023
Creator:
Meng, Qing-Wei; Wu, Shaochun; Liu, Mingjie; Guo, Qing; Xian, Weipeng; Zuo, Xiuhui et al.
Object Type:
Article
System:
The UNT Digital Library
A Remarkable Difference in Pharmacokinetics of Fluorinated Versus Iodinated Photosensitizers Derived from Chlorophyll-a and a Direct Correlation between the Tumor Uptake and Anti-Cancer Activity
Article says that to investigate and compare the pharmacokinetic profile and anti-cancer activity of fluorinated and iodinated photosensitizers (PSs), the 3-(1′-(o-fluorobenzyloxy)ethyl pyropheophorbide and the corresponding meta-(m-) and para (p-) fluorinated analogs (methyl esters and carboxylic acids) were synthesized. According to the authors, the nature of the delivery vehicle and tumor types showed a significant difference in uptake and long-term cure by photodynamic therapy (PDT), especially in the iodinated PS.
Date:
April 27, 2023
Creator:
Pandurang, Taur Prakash; Cacaccio, Joseph; Durrani, Farukh A.; Dukh, Mykhaylo; Alsaleh, Ajyal Z.; Sajjad, Munawwar et al.
Object Type:
Article
System:
The UNT Digital Library
Large-Scale Synthesis of Covalent Organic Frameworks: Challenges and Opportunities
Article describes how connecting organic building blocks by covalent bonds to design porous crystalline networks has led to covalent organic frameworks (COFs), consequently transferring the flexibility of dynamic linkages from discrete architectures to extended structures. Authors state that this review article highlights the fundamental of COFs, including designing principles, coupling reactions, topologies, structural diversity, synthetic strategies, characterization, growth mechanism, and activation aspects of COFs.
Date:
July 27, 2023
Creator:
Vardhan, Harsh; Rummer, Grace; Deng, Angela & Ma, Shengqian
Object Type:
Article
System:
The UNT Digital Library
Bioinspired Synthesis of Silver Nanoparticles for the Remediation of Toxic Pollutants and Enhanced Antibacterial Activity
Article asserts that this research presents a novel and environmentally friendly approach for the synthesis of multifunctional nanobiocomposites for the efficient removal of toxic heavy metal and dye, as well as the disinfection of wastewater microorganisms. The synthesized bioinspired nanocomposite KAC-CS-AgNPs could be an innovative solution for effective and sustainable wastewater treatment and has great potential for commercial applications.
Date:
June 29, 2023
Creator:
Mandal, Sujata; Hwang, Sangchul; Marpu, Sreekar B.; Omary, Mohammad A.; Prybutok, Victor R. & Shi, Sheldon
Object Type:
Article
System:
The UNT Digital Library
Preferential Solvation Study of Rosuvastatin in the {PEG400 (1) + Water (2)} Cosolvent Mixture and GastroPlus Software-Based In Vivo Predictions
Article claims that rosuvastatin (RST) is a poorly water-soluble drug responsible for limited in vivo dissolution and subsequently low oral systemic absorption (poor bioavailability). The results of inverse Kirkwood–Buff integrals showed the PS of RST by PEG400 as observed in all studied ratios of the binary mixture.
Date:
March 28, 2023
Creator:
Hussain, Afzal; Afzal, Obaid; Yasmin, Sabina; Haider, Nazima; Alfawaz Altamimi, Abdulmalik Saleh; Martínez, Fleming et al.
Object Type:
Article
System:
The UNT Digital Library
Incorporation of Chiral Frustrated Lewis Pair into Metal–Organic Framework with Tailored Microenvironment for Heterogeneous Enantio- and Chemoselective Hydrogenation
Article states that the development of efficient heterogeneous catalysts with multiselectivity (e.g., enantio- and chemoselectivity) has long been sought after but with limited progress being made so far. To achieve enantio- and chemoselectivity in a heterogeneous system, as inspired by enzymes, the authors illustrate herein an approach of creating an enzyme-mimic region (EMR) within the nanospace of a metal–organic framework (MOF) as exemplified in the context of incorporating a chiral frustrated Lewis pair (CFLP) into a MOF with a tailored pore environment.
Date:
July 27, 2023
Creator:
Zhang, Yin; Jiang, Yao; Nafady, Ayman; Tang, Zhiyong; Al-Enzini, Abdullah M.; Tan, Kui et al.
Object Type:
Article
System:
The UNT Digital Library
Molecular Simulation Strategies for Understanding the Degradation Mechanisms of Acrylic Polymers
Article describes how acrylic polymers, commonly used in paints, can degrade over time by several different chemical and physical mechanisms, depending on structure and exposure conditions. In this work, the authors studied the effects of different degradation mechanisms and agents on properties of acrylic polymers found in artists’ acrylic paints for the first time using atomistic molecular dynamics simulations.
Date:
April 19, 2023
Creator:
Iscen, Aysenur; Forero-Martinez, Nancy C.; Valsson, Omar & Kremer, Kurt
Object Type:
Article
System:
The UNT Digital Library
Assembling Artificial Photosynthetic Models in Water Using β-Cyclodextrin-Conjugated Phthalocyanines as Building Blocks
Article describes how two water-soluble zinc(II) phthalocyanines substituted with two or four permethylated β-cyclodextrin (β-CD) moieties at the α positions have been utilized as building blocks for the construction of artificial photosynthetic models in water. The hydrophilic and bulky β-CD moieties not only can increase the water solubility of the phthalocyanine core and prevent its stacking in water but can also bind with a tetrasulfonated zinc(II) porphyrin (ZnTPPS) and/or sodium 2-anthraquinonesulfonate (AQ) in water through host–guest interactions.
Date:
March 29, 2023
Creator:
Chen, Xiao-Fei; Gobeze, Habtom B.; D'Souza, Francis & Ng, Dennis K. P.
Object Type:
Article
System:
The UNT Digital Library
Population-based analysis of POT1 variants in a cutaneous melanoma case–control cohort
Article describes how pathogenic germline variants in the protection of telomeres 1 gene (POT1) have been associated with predisposition to a range of tumor types, including melanoma, glioma, leukemia and cardiac angiosarcoma. The authors sequenced all coding exons of the POT1 gene in 2928 European-descent melanoma cases and 3298 controls, identifying 43 protein-changing genetic variants.
Date:
December 20, 2022
Creator:
Simonin-Wilmer, Irving; Ossio, Raul; Leddin, Emmett M.; Harland, Mark; Pooley, Karen A.; Martil de la Garza, Mauricio Gerardo et al.
Object Type:
Article
System:
The UNT Digital Library