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SSRN 2024年

作者： Karmakar, Subrata Parey, Vanshree Mistari, Chetan D. Hamid, Md Abdul Emu, Injamamul Hoque Halim, Md Abdul Sanyal, Gopal Chakraborty, Brahmananda More, M.A. Droopad, Ravi Haque, Ariful Ingram School of Engineering Texas State University San MarcosTX78666 United States Institute of Chemical Research of Catalonia The Barcelona Institute of Science and Technology Av. Països Catalans 16 Tarragona43007 Spain Department of Physics Savitribai Phule Pune University Maharashtra Pune411007 India Mechanical Metallurgy Division Bhabha Atomic Research Centre Trombay Mumbai400085 India High Pressure and Synchrotron Radiation Physics Division Bhabha Atomic Research Centre Trombay Mumbai400085 India Homi Bhabha National Institute Anushaktinagar Mumbai400094 India Materials Science Engineering & Commercialization Program Texas State University San MarcosTX78666 United States

GdNiO3 microflowers were synthesized by hydrothermal method with unit sizes of about 2.2-3.5 μm and petal sizes of ~75-100 nm. The X-ray diffraction pattern (XRD) and Raman spectra reveal an orthorhombic crystal structure with the space group Pbnm and various Raman active vibrational modes i.e., Ag, B1g, B2g associated with rare earth nickelates. The total density of states (TDOS) was calculated by density functional theory (DFT) study using a hybrid functional (HSE06) and the volume of TDOS near the Fermi level confirms the semiconducting nature of GdNiO3 with band gap ~0.688 eV. The local bulk work function (φ) was estimated theoretically at ~5.35 eV from DFT calculations which is one of the essential parameters for the field enhancement factor (β). Field emission current density (J) vs. applied electric field (E) divulges a low turn-on field (Eto)~4.6 V/μm@1 μA/cm2 and a threshold field (Eth)~5.2 V/μm@10 μA/cm2 respectively. The Fowler-Nordheim (F-N) model was introduced to calculate β ~1637 and long-term field emission current stability was observed experimentally > 4 h at the preset values of current 2 μA and 10 μA, respectively. The easy preparedness, low turn-on field, and long-term current stability without significant decay suggest this material to be an efficient electron field emitting material in the rare-earth nickelates series. © 2024, The Authors. All rights reserved.

关键词： Rare earths

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A Combined Experimental and Tddft-dft Investigation of Structural and Optical Properties of Novel Pyrazole-1, 2, 3-triazole Hybrids as Optoelectronic Devices

Research Square

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Research Square 2021年

作者： El Azab, Islam H. Ibrahim, A. El-Moneim, M. Abdel Zoromba, M.Sh. Abdel-Aziz, Mohamed Helmy Bassyouni, M. Al-Hossainy, A.F. Chemistry Department College of Science Taif University P.O. box 11099 Taif21944 Saudi Arabia Physics Department Faculty of Science Tanta University Tanta31527 Egypt Chemistry Department Faculty of Science Port-Said University 23 December Street Port-Said 42521 Egypt Chemical and Materials Engineering Department King Abdulaziz University Rabigh21911 Saudi Arabia Chemical Engineering Department Faculty of Engineering Alexandria University Alexandria21544 Egypt Department of Chemical Engineering Faculty of Engineering Port Said University Port Fouad 42511 Egypt Materials Science Program University of Science and Technology Zewail City of Science and Technology October Gardens 6th of October Giza12578 Egypt Chemistry Department Faculty of Science New Valley University 72511 Al-Wadi Al-Gadid Al-Kharga Egypt Chemistry Department Faculty of Science Northern border University Arar Saudi Arabia

A conjugated semiconductor thin film of 1-((3-(3-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)-5-methyl-1H-1,2,4-triazol-1-yl)-1-phenyl-1H-pyrazol-4-yl)methyl)-4-phenyl-1H-1,2,3-triazole [4ph-TAzole]TF was synthesized. The characterization of the obtained [4ph-TAzole]TF powder is carried out using different techniques includes FTIR, UV-Vis, 1HNMR, XRD, and mass spectra. The fabricated [4ph-TAzole]TF thin film with a thickness of 150 ± 3 nm is manufactured by physical vapor deposition technique (PVD) at a low deposition rate with basic pressure of the chamber was 5×10−5 mbar. Using DFT-TDDFT simulation, the structure measurements can determine the energy gap and optical properties. The obtained DFT-TDDFT data provide good proof for the electronic transition in zero-dimensional [4ph-TAzole]TF as a single crystal molecule. This study provides valuable information on the nature and sources of defect formation and electronic transition in conductor organic derivate of triazole which open the way for the application as an optoelectronic device. Application Davis’s and Shilliday’s equation on [4ph-TAzole]TF mentioned that the EgDirand EgInd transitions can be computed by plotting (αhν)2 and (αhν)0.5 versus hν nearby the value of fundamental band edge ((αhν)2 and (αhν)0.5 parts) in the computed Abs. (λ) curves to zero absorption value, respectively. The direct and indirect energies were 2.651eV and 3.01 eV for [4ph-TAzole]TF, respectively. The obtained thin film presents a promising result to be a good candidate for organic derivate of triazole solar cell applications. © 2021, CC BY.

关键词： Thin films

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Publisher's Note: "Physically interpretable performance metrics for clustering" [J. Chem. Phys. 161, 244106 (2024)]

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The Journal of chemical physics 2025年第6期162卷 069902页

作者： Kinjal Mondal Jeffery B Klauda Institute for Physical Science and Technology Biophysics Program University of Maryland College Park Maryland 20742 USA. Department of Chemical and Biomolecular Engineering University of Maryland College Park Maryland 20742 USA.

This article was originally published online on 26 December 2024 with errors on page 12 and Refs. 23 and 24. On page 12, last paragraph in the left column, the

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Gas-Releasing Polymer Tubesomes: Boosting Gas Delivery of Nanovehicles via Membrane Stretching

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Angewandte Chemie 2025年第7期137卷

作者： Cuiqin Yang Yulian Zhang Prof. Dr. Miaomiao Xu Prof. Dr. Jianfeng Li Prof. Dr. Qiang Yan State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular Science Fudan University No.220 Handan Rd. Shanghai 200433 China These authors contributed equally School of Chemical and Biologic Information Nanjing University of Posts and Telecommunications Nanjing 210023 China

Hydrogen sulfide (H 2 S), one of the three gas signaling molecules, not only plays a vital role in mediating a series of cellular activities but also manifests exciting applications in clinical therapy. However, one main obstacle in using H 2 S as a gaseous therapeutic agent is to realize on-demand storage and delivery of gas, and thus, it is of great importance to develop H 2 S-donating vehicle platforms. Although a variety of polymer-based gas-releasing carriers have been designed, almost all the systems are limited to spherical structures. Here we explore the role of polymer self-assembled morphologies, especially toward those non-spherical nanostructures, on the H 2 S release capacity. A kind of tubular polymersomes (i.e. tubesomes), formed by the membrane stretching of polythionoester-containing block copolymer vesicles, exhibit enhanced cysteine-responsive H 2 S-releasing behavior in contrast to their spherical counterparts. Moreover, we found that the amount and rate of H 2 S release from diverse polymersomes is relied on the extent of membrane elongation, which allows us to regulate the gas releasing kinetics through tailoring the membrane geometries. More importantly, it is demonstrated that the tubesomes as polymer-type H 2 S donors have better anticancer performance than those spherical polymersomes. This would inspire new possibilities to boost gas therapeutic efficacy through shaping the morphology of gas nanovehicles.

关键词： Gas signaling molecule polymersome tubesome membrane deformation stimuli-responsive polymers

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A Versatile Optimization Framework For Sustainable Post-Disaster Building Reconstruction

arXiv

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arXiv 2021年

作者： Izadinia, Niloufar Ramyar, Elham Alzayer, Maytham Carr, Stephen H. Cusatis, Gianluca Dwivedi, Vidushi Garcia, Daniel J. Hettiarachchi, Missaka Massion, Thomas Miller, William M. Wächter, Andreas Department of Industrial Engineering and Management Sciences Northwestern University EvanstonIL United States Department of Civil and Environmental Engineering Northwestern University EvanstonIL United States Department of Materials Science and Engineering Northwestern University EvanstonIL United States Department of Chemical and Biological Engineering Northwestern University EvanstonIL United States Environment and Disaster Management Program World Wildlife Fund WashingtonDC United States

This paper proposes an optimization framework for sustainable post-disaster building reconstruction. Based on mathematical optimization, it is intended to provide decision makers with a versatile tool to optimize building designs and to explore the trade-off between costs and environmental impact (represented by embodied energy) of alternative building materials. The mixed-integer nonlinear optimization model includes an analytical building model that considers structural and safety constraints and incorporates regional building codes. Using multi-objective optimization concepts, Pareto-optimal designs are computed that represent the best trade-off designs from which a decision maker can choose when they take additional criteria into consideration. As a case study, we consider the design of a multi-room one-story masonry building in Nepal. We demonstrate how the framework can be employed to address a variety of questions, such as the optimal building design and material selection, the sensitivity of the decision to material prices, and the impact of regional safety regulation thresholds. © 2021, CC BY.

关键词： Economic and social effects

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Polyether Sulfone Membrane Surface Modification by Electrospun Polysulfone Hybrid Nanocomposite Fibers for Separating Oil/Water Emulsion

SSRN

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SSRN 2022年

作者： Ponnamma, Deepalekshmi Elgawady, Yara Hassan, Mohamed K. Adham, Samer Al-Maas, Mashael Alamgir, Karim Al-Maadeed, Mariam Al Ali Center for Advanced Materials Qatar University P. O. Box 2713 Doha Qatar ConocoPhilips Global Water Sustainability Center Qatar Science and Technology Park Doha Qatar Department of Chemical & Biomolecular Engineering University of Houston S222 Engineering Bldg 1 4726 Calhoun Rd HoustonTX77204 United States Materials Science and Technology Program Qatar University P. O. Box 2713 Doha Qatar

Electrospun fibers of polysulfone (PSf)/iron oxide (FeO)/halloysite nanotubes (HNT) nanocomposite was applied to modify the polyether sulfone (PES) standard membrane support surface for developing highly efficient oil/water emulsion separating membranes. This facile and simple spinning process for shorter periods ensured nanocomposite coatings on the standard PES membranes and allows better oil/water separation process. Moderate hydrophilicity of the membranes results in the higher permeate flux and quicker separation performance. Good regeneration ability and separation performance were achieved for the mechanically stronger membranes as proved from the ultrafiltration and mechanical testing methods. The surface contact angle values are investigated for the hydrophilic nature of the membranes and the under oil angle values show promising results. © 2022, The Authors. All rights reserved.

关键词： Emulsification

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MOF-derived spinel NiMn2O4/CoMn2O4 heterojunction and its application in a high-performance photocatalyst and supercapacitor

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Journal of Environmental chemical engineering 2023年第5期11卷

作者： Lee, Kuen-Chan Hsiao, Yu-Sheng Sung, Ming-Yen Chen, Yi-Lun Wu, Nian-Jheng Huang, Jen-Hsien Cho, Er-Chieh Weng, Huei Chu Hsu, Shih-Chieh Department of Science Education National Taipei University of Education No. 134 Section 2 Heping E. Road Da-an District Taipei City106 Taiwan Ph.D. Program in Medical Neuroscience College of Medical Science and Technology Taipei Medical University 250 Wuxing Street Taipei City110 Taiwan Department of Materials Science and Engineering National Taiwan University of Science and Technology No. 43 Section 4 Keelung Road Da-an District Taipei10607 Taiwan Department of Clinical Pharmacy School of Pharmacy College of Pharmacy Taipei Medical University 250 Wuxing Street Taipei City110 Taiwan Université Paris-Saclay CNRS Institut des Sciences Moléculaires d′Orsay Orsay91405 France Department of Green Material Technology Green Technology Research Institute CPC Corporation No. 2 Zuonan Rd. Nanzi District Kaohsiung City81126 Taiwan Department of Mechanical Engineering Chung Yuan Christian University No. 200 Chungpei Rd Chungli District Taoyuan City32023 Taiwan Department of Chemical and Materials Engineering Tamkang University No. 151 Yingzhuan Road Tamsui District New Taipei City25137 Taiwan

Metal oxide heterojunctions have attracted considerable attention in photocatalyst and supercapacitor applications. In this study, NiMn2O4/CoMn2O4 (NMO/CMO) heterojunctions were synthesized using ternary metal-organic frameworks (MOFs) as precursors. After calcination at 500 °C, the as-prepared NMO/CMO composite maintains the porous sheet-like morphology of the ternary MOF, exhibiting a highly porous structure. The heterostructured NMO/CMO composite demonstrates enhanced photocatalytic performance compared with pure NMO and CMO. This enhancement may be attributed to the well-aligned energy levels at the NMO/CMO interface, which effectively reduces charge recombination and facilitates the efficient transport of photogenerated carriers. In addition, the NMO/CMO heterojunction exhibits enhanced supercapacitor performance owing to the increased number of active redox sites and reduced charge transfer resistance. When tested at 3 A/g, the NMO/CMO composite displays a higher capacitance (756.4 F/g) than pure NMO (579.6 F/g) and CMO (519.6 F/g) and remarkable rate capability, maintaining a capacitance of 639 F/g even at 10 A/g. Notably, asymmetric supercapacitors fabricated using NMO/CMO and activated carbon can achieve an energy density of 32.18 W h/kg at 750 W/kg and superior cycling life, retaining 92.1% of its initial capacitance after 3000 cycles. © 2023 Elsevier Ltd

关键词： Heterojunctions

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Non-invasive imaging of extracellular vesicles: Quo vaditis in vivo? (vol 11, e12241, 2022)

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JOURNAL OF EXTRACELLULAR VESICLES 2022年第12期11卷 e12241页

作者： Arifin, D. R. Witwer, K. W. Bulte, J. W. M. Russell H. Morgan Department of Radiology and Radiological Science Division of MR Research the Johns Hopkins University School of Medicine Baltimore Maryland USA Cellular Imaging Section and Vascular Biology Program Institute for Cell Engineering the Johns Hopkins University School of Medicine Baltimore Maryland USA Department of Molecular and Comparative Pathobiology the Johns Hopkins University School of Medicine Baltimore Maryland USA Department of Neurology the Johns Hopkins University School of Medicine Baltimore Maryland USA Department of Oncology the Johns Hopkins University School of Medicine Baltimore Maryland USA Department of Chemical & Biomolecular Engineering the Johns Hopkins University School of Medicine Baltimore Maryland USA Department of Biomedical Engineering the Johns Hopkins University School of Medicine Baltimore Maryland USA

Extracellular vesicles (EVs) are lipid-bilayer delimited vesicles released by nearly all cell types that serve as mediators of intercellular signalling. Recent evidence has shown that EVs play a key role in many normal as well as pathological cellular processes. EVs can be exploited as disease biomarkers and also as targeted, cell-free therapeutic delivery and signalling vehicles for use in regenerative medicine and other clinical settings. Despite this potential, much remains unknown about the in vivo biodistribution and pharmacokinetic profiles of EVs after administration into living subjects. The ability to non-invasively image exogeneous EVs, especially in larger animals, will allow a better understanding of their in vivo homing and retention patterns, blood and tissue half-life, and excretion pathways, all of which are needed to advance clinical diagnostic and/or therapeutic applications of EVs. We present the current state-of-the-art methods for labeling EVs with various diagnostic contrast agents and tracers and the respective imaging modalities that can be used for their in vivo visualization: magnetic resonance imaging (MRI), X-ray computed tomography (CT) imaging, magnetic particle imaging (MPI), single-photon emission computed tomography (SPECT), positron emission tomography (PET), and optical imaging (fluorescence and bioluminescence imaging). We review here the strengths and weaknesses of each of these EV imaging approaches, with special emphasis on clinical translation.

关键词： bioluminescence CT extracellular vesicle imaging MRI PET SPECT

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Special topic on organic and perovskite photovoltaics

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science China Chemistry 2019年第7期62卷 797-799页

作者： Hongzheng Chen Yongfang Li Alex K.-Y. Jen State Key Laboratory of Silicon Materials Key Laboratory of Macromolecular Synthesis and Functionalization (Ministry of Education) Department of Polymer Science and Engineering Zhejiang University Hangzhou 310027 China Laboratory of Advanced Optoelectronic Materials College of Chemistry Chemical Engineering and Materials Science Soochow University Suzhou 215123 China Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic Solids Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China Department of Materials Science and Engineering University of Washington Seattle WA 98195 USA Department of Chemistry and Department of Materials Science & Engineering City University of Hong Kong Kowloon 999077 Hong Kong China

Photovoltaics, as a green technology for converting solar energy into electricity, have shown great promise to address the energy and environmental challenges for the sustainability of human society. In recent years, two types of photovoltaics, consisting of organic semiconductors or perovskites as light absorbers, have experienced a rapid development. The development of organic solar cells (OSC) can be dated back to 1986, since the discovery of a bi layer OSC by Di. C. W. Tang. Nowadays, OSCs made with polymer donors and small molecule acceptors have surpassed power conversion efficiencies (PCEs) of 16% for single-junction and 17% for tandem devices, through integrated innovative efforts on materials, interfaces, and device architectures.

关键词： perovskite photovoltaics electricity environmental challenges

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Foam Concrete with Mineral Additives: From Microstructure to Mechanical/Physical Properties, Workability and Durability

Open Ceramics

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Open Ceramics 2025年

作者： Compaore Alassane Toure Kicoun Jean-Yves N’Zy Desmond Edem Primus Klenam Abdallah Sarroney Merenga Tabiri Kwayie Asumadu John David Obayemi Nima Rahbar Charles Migwi Winston Oluwole Soboyejo Department of Physics Kenyatta University P.O. Box 43844 Nairobi Kenya Department of Civil Engineering Worcester Polytechnic Institute 100 Institute Road Worcester MA 01609 USA Department of Mechanical Engineering Program in Materials Science and Engineering Worcester Polytechnic Institute Worcester Massachusetts USA Academic Development Unit and School of Chemical and Metallurgical Engineering University of the Witwatersrand Johannesburg South Africa Department of Mechanical Engineering College of Engineering State University of New York (SUNY) Polytechnic Institute Utica New York USA

This paper explores foam concretes produced from cement, sand, water, foaming agents and secondary cementitious materials (SCMs). We examine the effects of these constituents on the microstructure, mechanical/physical properties, workability, and the durability of foam concrete. The contributions of SCMs are assessed based on their pozzolanic activity. Various SCMs, through their pozzolanic reactivity, contribute significantly to pore refinement, matrix densification, and the enhancement of mechanical strength, thermal conductivity and durability characteristics, including resistance to water ingress, chloride penetration, and sulfate attack of foam concrete mixes. While the SCMs incorporation leads to improved strength, it may also increase brittleness, which can be balanced with the addition of fibers. Furthermore, the workability is greatly affected by the incorporation of SCMs, which often have a negative effect on reducing it. The paper highlights the opportunities to use metakaolin as an SCM for the optimization of foam concrete mechanical, durability and thermal properties.

关键词： foam concrete microstructure thermal conductivity mineral admixtures compressive strength

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