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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
First-principles property assessment of hybrid formate perovskites
Article discusses how hybrid organic–inorganic formate perovskites, AB(HCOO)3, are a large family of compounds that exhibit a variety of phase transitions and diverse properties, such as (anti)ferroelectricity, ferroelasticity, (anti)ferromagnetism, and multiferroism. While many properties of these materials have already been characterized, the authors seek to focus on the comprehensive property assessment of a large number of formate perovskites.
Date:
August 17, 2023
Creator:
Popoola, Abduljelili; Ghosh, P. S.; Kingsland, Maggie; Kashikar, Ravi; DeTellem, D.; Xu, Yixuan et al.
Object Type:
Article
System:
The UNT Digital Library
Tuning excited state electronic structure and charge transport in covalent organic frameworks for enhanced photocatalytic performance
Article describes how covalent organic frameworks (COFs) represent an emerging class of organic photocatalysts. The authors use reticular chemistry to construct a family of isoreticular crystalline hydrazide-based COF photocatalysts, with the optoelectronic properties and local pore characteristics of the COFs modulated using different linkers.
Date:
February 27, 2023
Creator:
Chen, Zhongshan; Wang, Jingyi; Hao, Mengjie; Xie, Yinghui; Liu, Xiaolu; Waterhouse, Geoffrey I. N. et al.
Object Type:
Article
System:
The UNT Digital Library
Spatially confined protein assembly in hierarchical mesoporous metal-organic framework
Article discusses how the immobilization of biomolecules into porous materials could lead to significantly enhanced performance in terms of stability towards harsh reaction conditions and easier separation for their reuse. To gain insights into the spatial arrangement of biomolecules within the nanopores, the authors used in situ small-angle neutron scattering (SANS) to probe deuterated green fluorescent protein (d-GFP) entrapped in a mesoporous MOF.
Date:
February 21, 2023
Creator:
Wang, Xiaoliang; He, Lilin; Sumner, Jacob; Qian, Shuo; Zhang, Qiu; O'Neill, Hugh et al.
Object Type:
Article
System:
The UNT Digital Library
Subcellular localization of fungal specialized metabolites
Article discusses how fungal specialized metabolites play an important role in the environment and have impacted human health and survival significantly. This review illustrates the biosynthesis of specialized metabolites where the localization of all, or some, of the biosynthetic enzymes have been determined and describes the methods used to identify the sub-cellular localization.
Date:
May 25, 2022
Creator:
Skellam, Elizabeth
Object Type:
Article
System:
The UNT Digital Library
Lignocellulosic-Based Activated Carbon-Loaded Silver Nanoparticles and Chitosan for Efficient Removal of Cadmium and Optimization Using Response Surface Methodology
Article expresses how the cadmium-contaminated water body is a worldwide concern for the environment and toxic to human beings and the removal of cadmium ions from drinking and groundwater sustainably and cost-effectively is important. The results showed that synthesized CS-KAC-Ag was a biocompatible and versatile porous filtering material for the decontamination of different toxic metal ions.
Date:
December 13, 2022
Creator:
Mandal, Sujata; Marpu, Sreekar; Omary, Mohammad A.; Dinulescu, Catalin C.; Prybutok, Victor R. & Shi, Sheldon
Object Type:
Article
System:
The UNT Digital Library
Modulating Uranium Extraction Performance of Multivariate Covalent Organic Frameworks through Donor–Acceptor Linkers and Amidoxime Nanotraps
Article presents a COF (covalent organic framework)-based adsorption-photocatalysis strategy for selective removal of uranyl from seawater in the absence of sacrificial reagents. This work shows that multivariate COF adsorption-photocatalysts can be rationally engineered to work efficiently and stably without sacrificial electron donors, thus opening the pathway for the economic and efficient extraction of uranium from the earth’s oceans.
Date:
January 4, 2023
Creator:
Hao, Mengjie; Xie, Yinghui; Liu, Xiaolu; Chen, Zhongshan; Yang, Hui; Waterhouse, Geoffrey I. N. et al.
Object Type:
Article
System:
The UNT Digital Library
Post-imprinting modification: electrochemical and scanning electrochemical microscopy studies of a semi-covalently surface imprinted polymer
Authors of the article describe a post-imprinting modification of the imprinted molecular cavities for electrochemical sensing of a target protein. These mesoporous cavities were modified with a ferrocene ‘electrochemical’ tracer for electrochemical transduction of the target protein recognition.
Date:
January 25, 2023
Creator:
Kalecki, Jakub; Cieplak, Maciej; Iskierko, Z.; Piechowska, Joanna; Nogala, Wojciech; D'Souza, Francis et al.
Object Type:
Article
System:
The UNT Digital Library
An investigation of steric influence on the reactivity of FeV(O)(OH) tautomers in stereospecific C–H hydroxylation
Article describes how two new tetradentate N4 ligands (LN4), LN4 = Me2,Me2PyzTACN (1-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-4,7-dimethyl-1,4,7-triazacyclononane) and Me2,MeImTACN (1-((1-methyl-1H-imidazol-1-yl)methyl)-4,7-dimethyl-1,4,7-triazacyclononane) have been synthesized and their corresponding Fe(II) complexes [FeII(Me2,Me2PyzTACN)(CF3SO3)2], 1Pz, and [FeII(Me2,MeImTACN)(CF3SO3)2], 1Im, have been prepared and characterized. Based on these labelling studies, the steric influence exerted by each of the ligands towards the relative reactivity of the oxo ligands of the corresponding pair of Fe(V)(O)(OH) tautomers can be derived.
Date:
January 5, 2023
Creator:
Mitra, Mainak; Brinkmeier, Alexander; Li, Yong; Borrell, Margarida; Call, Arnau; Fillol, Julio Lloret et al.
Object Type:
Article
System:
The UNT Digital Library
A theoretical study of M–M′ polar-covalent bonding in heterobimetallic multinuclear organometallic complexes of monovalent group 11 metal centres
Article describes how complexes with closed-shell (d10–d10) interactions have been studied for their interesting luminescence properties in organic light-emitting diode (OLED) devices. The present computational study aims at understanding the chemical bonding/interactions in a series of molecules with unusually short metal–metal bond distances between monovalent coinage-metal (d10–d10) centres.
Date:
February 8, 2023
Creator:
Rabaâ, Hassan; Sundholm, Dage & Omary, Mohammad A.
Object Type:
Article
System:
The UNT Digital Library
A Europium-Based Optical Sensor for the Detection of Carbon Dioxide and Its Application for a Fermentation Reaction
Article discusses a new europium-based complex, K[Eu(hfa)4] with hfa = hexafluoroacetylacetonate is synthesized and its structure confirmed via X-ray crystallography. Based on the data collected, a highly stable, brightly red-emissive Eu(III) complex with the ability to differentiate concentrations of CO2 in solution is hereby developed and characterized with benefits for various CO2 sensing applications.
Date:
December 21, 2022
Creator:
Benton, Erin N.; Rajitha Perera, Nawagamu A. K.; Nesterov, Vladimir N.; Perera, Wijayantha; Omary, Mohammad A. & Marpu, Sreekar
Object Type:
Article
System:
The UNT Digital Library
The chemical coupling between moist CO oxidation and gas-phase potassium sulfation
Article discusses how the chemical coupling between moist CO oxidation and transformation of gaseous potassium salts (KCl or KOH) in the presence and absence of SO2 was investigated experimentally and through chemical kinetic modeling. Analysis of the calculations indicates that sulfation pathways in the model involving KOSO3 contribute to the overprediction, but both the thermodynamic properties and rate constants in the model involve significant uncertainties and more work is required to resolve the discrepancy.
Date:
December 15, 2022
Creator:
Chanpirak, Arphaphon; Hashemi, Hamid; Frandsen, Flemming; Wu, Hao; Glarborg, Peter & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Optical in-situ measurements and modeling of post-flame sulfation of NaOH(g) and NaCl(g)
Article describes post-flame sulfation of gaseous sodium hydroxide (NaOH) and sodium chloride (NaCl) was investigated with optical in situ measurements at 850 to 1475°C. The combined experimental data, chemical equilibrium calculations and kinetic modeling of the present study support that sulfation of alkali species can occur in the gas phase through homogeneous reactions.
Date:
October 13, 2022
Creator:
Schmid, Daniel; Weng, Wubin; Li, Shen; Karlström, Oskar; Hupa, Mikko; Li, Zhongshan et al.
Object Type:
Article
System:
The UNT Digital Library
Anomalous thermo-osmotic conversion performance of ionic covalent-organic-framework membranes in response to charge variations
Authors of the article systematically investigated how the membrane charge populations affect permselectivity by decoupling their effects from the impact of the pore structure using a multivariate strategy for constructing covalent-organic-framework membranes. The complex interplay between pore-pore interactions in response to charge variations for ion transport across the upscaled nanoporous membranes helps explain the obtained results. This study has far-reaching implications for the rational design of ionic membranes to augment energy extraction rather than intuitively focusing on achieving high densities.
Date:
June 13, 2022
Creator:
Xian, Weipeng; Zuo, Xiuhui; Zhu, Changjia; Guo, Qing; Meng, Qing-Wei; Zhu, Xincheng et al.
Object Type:
Article
System:
The UNT Digital Library
Corrosion Inhibition Effect of Pyridine-2-Thiol for Brass in An Acidic Environment
Article states that the inhibitive performance of pyridine-2-thiol added to a corrosive solution was investigated for brass using potentiodynamic polarization, electrochemical impedance spectroscopy, and X-ray photoelectron spectroscopy. Scanning electron microscopy showed defect free and less scale formation for the inhibited surface but the bare brass surface had larger amounts of scale formation. X-ray photoelectron spectroscopy and UV-vis spectroscopy was used to investigate surface chemical composition and inhibitor structural changes over time.
Date:
October 3, 2022
Creator:
Karunarathne, Darshan Jayasinghe; Aminifazl, Alireza; Abel, Tori E.; Quepons, Karen L. & Golden, Teresa Diane, 1963-
Object Type:
Article
System:
The UNT Digital Library