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SSRN 2024年

作者： Ahmad, Nur Kameda, Tomohito Rahman, Mir Tamzid Rahman, Farzana Lesbani, Aldes Graduate School of Mathematics and Natural Science FMIPA Universitas Sriwijaya Sumatera Selatan Palembang30139 Indonesia Research Center of Inorganic Materials and Complexes Universitas Sriwijaya Sumatera Selatan Palembang30139 Indonesia Graduate School of Environmental Studies Tohoku University 6-6-20 Aoba Aramaki Aobaku Sendai980-8579 Japan Department of Chemistry Jahangirnagar University Dhaka Savar1342 Bangladesh Department of Nutrition and Food Engineering Daffodil International University Birulia1216 Bangladesh Master Program of Material Science Graduate School of Universitas Sriwijaya Sumatera Selatan Palembang30139 Indonesia

Background The removal of hazardous dyes from water by magnetic adsorbents has received significant interest due to their low cost and ease of separation from the solution phase. This study explores the efficacy of a novel hybrid adsorbent, magnetite and activated charcoal-modified MgAl layered double hydroxide (MgAlLDH@MAC), for removing congo red (CR) from aqueous solutions. Methods MgAlLDH@MAC was successfully prepared via a co-precipitation to hydrothermal method and characterized using FE-SEM, FE-STEM, VSM, BET, XRD, FTIR, XPS, and HPLC analysis. Significant findings The incorporation of magnetite and activated charcoal was successful, resulting in excellent adsorption performance for CR and easy separation from the solution due to its magnetic properties. The adsorbent achieved a maximum adsorption capacity of 625 mg/g, which is in line with the Langmuir isotherm and pseudo-second-order kinetic model. Moreover, the adsorbent demonstrated excellent stability and reusability, retaining 91.78% efficiency after five adsorption-desorption. This study offers a fresh viewpoint on creating high-performance LDH adsorbents that remove dyes quickly and effectively using carbon and magnetite materials. © 2024, The Authors. All rights reserved.

关键词： Magnetite

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Accelerating Radiochemistry Development: Automated Robotic Platform for Performing Up to 64 Droplet Radiochemical Reactions in a Morning

SSRN

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SSRN 2023年

作者： Jones, Jason Do, Viviann Lu, Yingqing van Dam, R. Michael Los AngelesCA United States Physics and Biology in Medicine Interdepartmental Graduate Program UCLA United States Department of Molecular & Medical Pharmacology David Geffen School of Medicine UCLA United States Department of Biochemistry UCLA United States Department of Bioengineering Henry Samueli School of Engineering and Applied Science UCLA United States

The growing discovery and development of novel radiopharmaceuticals and radiolabeling methods requires an increasing capacity for radiochemistry experiments. However, such studies typically rely on radiosynthesizers designed for clinical batch production rather than research, greatly limiting throughput. Two general solutions are being pursued to address this: developing new synthesis optimization algorithms to minimize how many experiments are needed, and developing apparatus with enhanced experiment throughput. We describe here a novel high-throughput system based on performing arrays of droplet-based reactions at 10 μL volume scale in parallel. The automatic robotic platform can perform a set of 64 experiments in ~3 h (from isotope loading to crude product, plus sampling onto TLC plates), plus ~1 h for off-line radio-TLC analysis and radioactivity measurements, rather than the weeks or months that would be needed using a conventional system. We show the high repeatability and low crosstalk of the platform and demonstrate optimization studies for two 18F-labeled tracers. This novel automated platform greatly increases the practicality of performing arrays of droplet reactions by eliminating human error, vastly reducing tedium and fatigue, minimizing radiation exposure, and freeing up radiochemist time for more intellectually valuable pursuits. © 2023, The Authors. All rights reserved.

关键词： Drops

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Virtual Flavonoids Screening Identifies Potent Compounds Against Enterovirus A71 and Coxsackievirus A16

SSRN

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SSRN 2023年

作者： Sripattarphan, Amita Sanachai, Kamonpan Chavasiri, Warinthorn Wolschann, Peter Langer, Thierry Boonyasuppayakorn, Siwaporn Rungrotmongkol, Thanyada Center of Excellence in Structural and Computational Biology Department of Biochemistry Faculty of Science Chulalongkorn University Bangkok10330 Thailand Department of Biochemistry Faculty of Science Khon Kaen University Khon Kaen40002 Thailand Center of Excellence in Natural Products Chemistry Department of Chemistry Faculty of Science Chulalongkorn University Bangkok10330 Thailand Department of Pharmaceutical Chemistry Faculty of Life Sciences University of Vienna Althanstraße 14 ViennaA-1090 Austria Institute of Theoretical Chemistry University of Vienna Vienna1090 Austria Center of Excellence in Applied Medical Virology Department of Microbiology Faculty of Medicine Chulalongkorn University Bangkok10330 Thailand Program in Bioinformatics and Computational Biology Graduate School Chulalongkorn University Bangkok10330 Thailand

Worldwide outbreaks of hand, foot, and mouth disease (HFMD) are caused by enterovirus A71 (EV-A71) and coxsackievirus A16 (CV-A16). Since no anti-HFMD drugs are currently available, it is interesting to study potential viral inhibitors. Rupintrivir is a rhinovirus 3C protease (3Cpro) inhibitor with apparent inhibitory activity against HFMD. This study constructs pharmacophore models of the EV-A71 and CV-A16 3Cpro complexed with rupintrivir using molecular dynamics (MD) simulations. Both models had similar pharmacophore features, including hydrogen bond donors and acceptors and hydrophobic interactions. These pharmacophore models were then used as a template to screen 39 flavonoid compounds as potential novel inhibitors. Diosmin, epigallocatechin gallate (EGCG), and RTH-011 showed high binding affinities for EV-A71 and CV-A16 3Cpro. They formed hydrogen bonds with important surrounding residues in both proteins, including H40, L127, T142, A144, T145, H161, I162, G163, and G164. In addition, their effective concentrations against rhabdomyosarcoma (RD) cell infection by EV-A71 and CV-A16 were determined. EGCG had the highest half maximal effective concentration (EC50) of 12.86 ± 1.30 µM for EV-A71 and 15.54 ± 1.50 µM for CV-A16, while diosmin had EC50 of 21.01±1.57 µM for EV-A71 and 30.68 ± 3.25 µM for CV-A16. Both compounds were non-toxic in RD cells, with 50% cytotoxic concentrations of >100 µM for EGCG and >500 µM for diosmin. In addition, MD simulation analysis showed that EGCG had a higher binding affinity than diosmin, supported by its significantly lower solvated binding free energies and greater numbers of contact atoms and key binding residues. Moreover, previous studies reported EGCG’s inhibitory effect on other viruses, such as severe acute respiratory syndrome coronavirus 2. Therefore, our findings suggest that EGCG can effectively inhibit the EV-A71 and CV-A16 3Cpro. © 2023, The Authors. All rights reserved.

关键词： Molecular dynamics

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Adsorption evaluation of linear alkylbenzene sulfonate on magadiite-magnetite and carbon-magnetite from rice husk ash

Case Studies in Chemical and Environmental Engineering

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Case Studies in Chemical and Environmental engineering 2025年 11卷

作者： Yuliana, Yuliana Permana, Muhamad Diki Solihudin Eddy, Diana Rakhmawaty Saito, Norio Takei, Takahiro Department of Chemistry Faculty Mathematics and Natural Sciences Universitas Padjadjaran Sumedang 45363 Indonesia Special Educational Program for Green Energy Conversion Science and Technology Integrated Graduate School of Medicine Engineering and Agricultural Sciences University of Yamanashi Kofu 400-8511 Japan Center for Crystal Science and Technology University of Yamanashi Kofu 400-8511 Japan

The presence of surfactant waste in the aquatic environment contributes to environmental problems. In this study, the adsorption that uses magadiite and carbon from rice husk ash via the microwave irradiation method and is composited with magnetite was proposed. The composite magadiite-magnetite (MM) and carbon-magnetite (CM) were obtained by co-precipitation methods by intercalation and impregnation. MM and CM were evaluated as adsorbents for the removal of the anionic surfactant linear alkylbenzene sulfonate (LABS). The obtained material was characterized by X-ray diffraction (XRD), Fourier-transform infrared (FTIR), scanning electron microscope-energy dispersive X-ray spectroscopy (SEM-EDX), thermal gravimetric analysis (TGA), N₂ adsorption by Brunauer-Emmet-Teller (BET) method, and vibrating sample magnetometer (VSM). The influence of contact time, initial concentration, temperature, pH, and adsorbent dose on the adsorption process was investigated. The adsorption kinetics of LABS onto MM and CM followed the pseudo-second-order model and the equilibrium data fitted well to the monolayer Langmuir model as confirmed by the calculated values of R². The adsorption capacity for LABS on MM and CM is 129.00 and 91.77 mg g⁻¹, respectively. The thermodynamic study exhibited that those adsorptions occurred spontaneously with a predominance of chemisorption. MM and CM could be utilized as effective adsorbents with retrieval ability for removing anionic surfactant pollutants in aquatic environments. © 2025 The Authors

关键词： Adsorption Carbon Linear alkylbenzene sulfonate Magadiite Magnetite

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Deep Learning with Greedy Layer-Wise Compound Scaling for Temperature and Humidity Prediction in Solar Dryer Dome

SSRN

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SSRN 2022年

作者： Cenggoro, Tjeng Wawan Elwirehardja, Gregorius Natanael Dominic, Nicholas Setiawan, Karli Eka Rahutomo, Reza Djuana, Endang Gunawan, Fergyanto E. Budiman, Arief S. Romeli, Sugiarto Pardamean, Bens Computer Science Department School of Computer Science Bina Nusantara University Jakarta11480 Indonesia Bioinformatics and Data Science Research Center Bina Nusantara University Jakarta11480 Indonesia Computer Science Department BINUS Graduate Program Master of Computer Science Program Bina Nusantara University Jakarta11480 Indonesia Information Systems Department School of Information Systems Bina Nusantara University Jakarta11480 Indonesia Electrical Engineering Department Faculty of Industrial Technology Universitas Trisakti Jakarta11440 Indonesia Industrial Engineering Department BINUS Graduate Program Master of Industrial Engineering Bina Nusantara University Jakarta11480 Indonesia Department of Manufacturing and Mechanical Engineering and Technology Oregon Institute of Technology Klamath FallsOR97601 United States PT. Impack Pratama Industri Jakarta Indonesia

Drying has been an eco-friendly and cost-efficient method to reduce post-harvest losses of agricultural crops. In various countries, the technique has been widely utilized in the form of Solar Dryer Dome (SDD) buildings. Accurate indoor microclimate forecasting is very important to implement smart control systems in SDDs that can maintain the ideal conditions, as the availability of solar energy is limited only at daytimes and the temperature may drop significantly during nighttimes in remote areas. The microclimate variables that play an important role in maintaining ideal environmental conditions include temperature and relative humidity. © 2022, The Authors. All rights reserved.

关键词： Forecasting

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Effects of concurrency on epidemic spreading in Markovian temporal networks

arXiv

引用

arXiv 2022年

作者： Liu, Ruodan Ogura, Masaki Reis, Elohim Fonseca Dos Masuda, Naoki Department of Mathematics State University of New York at Buffalo BuffaloNY14260-2900 United States Graduate School of Information Science and Technology Osaka University Osaka Suita565-0871 Japan Computational and Data-Enabled Sciences and Engineering Program State University of New York at Buffalo BuffaloNY14260-5030 United States Faculty of Science and Engineering Waseda University Tokyo169-8555 Japan

The concurrency of edges, quantified by the number of edges that share a common node at a given time point, may be an important determinant of epidemic processes in temporal networks. We propose theoretically tractable Markovian temporal network models in which each edge flips between the active and inactive states in continuous time. The different models have different amounts of concurrency while we can tune the models to share the same statistics of edge activation and deactivation (and hence the fraction of time for which each edge is active) and the structure of the aggregate (i.e., static) network. We analytically calculate the amount of concurrency of edges sharing a node for each model. We then numerically study effects of concurrency on epidemic spreading in the stochastic susceptible-infectious-susceptible and susceptible-infectious-recovered dynamics on the proposed temporal network models. We find that the concurrency enhances epidemic spreading near the epidemic threshold while this effect is small in many cases. Furthermore, when the infection rate is substantially larger than the epidemic threshold, the concurrency suppresses epidemic spreading in a majority of cases. In sum, our numerical simulations suggest that the impact of concurrency on enhancing epidemic spreading within our model is consistently present near the epidemic threshold but modest. The proposed temporal network models are expected to be useful for investigating effects of concurrency on various collective dynamics on networks including both infectious and other dynamics. Copyright © 2022, The Authors. All rights reserved.

关键词： Dynamics

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Chemical Structures and Stability of Amine Plasma Polymers Deposited on Porous Hydroxyapatite Artificial Bone with Bipolar Pulsed Discharges

SSRN

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SSRN 2024年

作者： Harumningtyas, Anjar Anggraini Ito, Tomoko Michlíček, Miroslav Kodama, Joe Nečas, David Kita, Hidekazu Kaito, Takashi Zajíčková, Lenka Hamaguchi, Satoshi International Priority Graduate Program on Applied and Engineering Physics Division of Precision Engineering and Applied Physics Osaka University 2-1 Yamadaoka Suita Osaka565-0871 Japan Division of Materials and Manufacturing Science Graduate School of Engineering Osaka University 2-1 Yamadaoka Suita Osaka565-0871 Japan Jalan Babarsari Kotak Pos 6101 ykbb Yogyakarta55281 Indonesia Department of Condensed Matter Physics Faculty of Science Masaryk University Kotlarska 2 Brno61137 Czech Republic Department of Orthopaedic Surgery Osaka University Graduate School of Medicine Osaka565-0871 Japan CEITEC Central European Institute of Technology Brno University of Technology Purkyňova 123 Brno61200 Czech Republic

A recent in vivo study by Kodama et al. shows that porous artificial bones coated with aminecontaining polymers deposited in a plasma-enhanced chemical vapour deposition (PECVD) process with high-voltage, low-frequency bipolar pulsed discharges significantly enhanced bone regeneration. This article reports the chemical and physical properties of amine plasma polymers (PPs) formed under the same deposition conditions, including the film stability for up to two months, the effects of sterilization on the chemical compositions of the films, and the penetration of amine PPs into the inner surfaces of interconnected microscopic pores of the amine-PP-coated porous artificial bone. It was found that, immediately after the plasma polymerization process, approximately 15% of nitrogen atoms on the surface of the deposited amine PP formed primary amines but the number decreased to approximately 5% over one month if the sample was exposed to ambient air or sterilized by autoclaving or ethylene oxide gas. Nitriles ( –CN) were also detected in the deposited amine PPs. Molecular dynamics simulations of simplified deposition processes suggest that the observed nitriles were likely to be formed by the incorporation of gas-phase cyano radicals that were also observed in the experiments of this study. © 2024, The Authors. All rights reserved.

关键词： Hydroxyapatite

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BEAST DB: Grand-Canonical Database of Electrocatalyst Properties

arXiv

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arXiv 2024年

作者： Tezak, Cooper Clary, Jacob Gerits, Sophie Quinton, Joshua Rich, Benjamin Singstock, Nicholas Alherz, Abdulaziz Aubry, Taylor Clark, Struan Hurst, Rachel Ben, Mauro Del Sutton, Christopher Sundararaman, Ravishankar Musgrave, Charles Vigil-Fowler, Derek Department of Chemical and Biological Engineering University of Colorado Boulder BoulderCO80309 United States Materials Chemical and Computational Science Directorate National Renewable Energy Laboratory GoldenCO80401 United States Department of Physics Applied Physics and Astronomy Rensselaer Polytechnic Institute TroyNY12180 United States Department of Chemistry University of Colorado Boulder BoulderCO80309 United States Department of Mechanical Engineering University of Colorado Boulder BoulderCO80309 United States Department of Chemical Engineering College of Engineering and Petroleum Kuwait University Safat13060 Kuwait Applied Mathematics & Computational Research Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Department of Chemistry and Biochemistry University of South Carolina ColumbiaSC29208 United States Department of Materials Science and Engineering Rensselaer Polytechnic Institute TroyNY12180 United States Materials Science and Engineering Program University of Colorado Boulder BoulderCO80309 United States Renewable and Sustainable Energy Institute University of Colorado Boulder BoulderCO80309 United States Department of Chemical Engineering University of Utah Salt Lake CityUT84112 United States

We present BEAST DB, an open-source database comprised of ab initio electrochemical data computed using grand-canonical density functional theory in implicit solvent at consistent calculation parameters. The database contains over 20,000 surface calculations and covers a broad set of heterogenous catalyst materials and electrochemical reactions. Calculations were performed at self-consistent fixed potential as well as constant charge to facilitate comparisons to the computational hydrogen electrode. This article presents common use cases of the database to rationalize trends in catalyst activity, screen catalyst material spaces, understand elementary mechanistic steps, analyze electronic structure, and train machine learning models to predict higher fidelity properties. Users can interact graphically with the database by querying for individual calculations to gain granular understanding of reaction steps or by querying for an entire reaction pathway on a given material using an interactive reaction pathway tool. BEAST DB will be periodically updated, with planned future updates to include advanced electronic structure data, surface speciation studies, and greater reaction coverage. Copyright © 2024, The Authors. All rights reserved.

关键词： Database systems

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Design and exploration of vertically stacked complementary tunneling field-effect transistors

引用

Applied Physics Express 2024年第1期17卷 014001-014001页

作者： Thoti, Narasimhulu Li, Yiming Parallel and Scientific Computing Laboratory National Yang Ming Chiao Tung University Hsinchu300093 Taiwan Electrical Engineering and Computer Science International Graduate Program National Yang Ming Chiao Tung University Hsinchu300093 Taiwan Institute of Communications Engineering National Yang Ming Chiao Tung University Hsinchu300093 Taiwan Institute of Biomedical Engineering National Yang Ming Chiao Tung University Hsinchu300093 Taiwan Department of Electronics and Electrical Engineering National Yang Ming Chiao Tung University Hsinchu300093 Taiwan

The purpose of this letter is to study the design and explore vertically stacked complementary tunneling field-effect transistors (CTFETs) using CFET technology for emerging technology nodes. As a prior work, the CTFET’s device-level simulations are implemented and deliberated in strict compliance with the experimental settings. This work comprises the study of physical and DC analyses by scaling the p- to n-CTFET separation (D pn), being a significant factor in CFET/CTFET design for its process difficulty. By utilizing the 50% benefit in footprint, the work is further extended to CTFET static random access memory implementation and characterization with hold/read noise margin analysis. © 2023 The Author(s). Published on behalf of The Japan Society of Applied Physics by IOP Publishing Ltd

关键词： Si-Ge alloys

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By-products of Baru and Monguba: A review of their potential

Food and Humanity

引用

Food and Humanity 2025年 4卷

作者： Miranda, Bruna Melo Tovar, Beatriz Carolina Alvez Otero, Deborah Murowaniecki da Silva, Flávio Alves Scalize, Paulo Sergio de Oliveira, Tatianne Ferreira Department of Food Science Nutrition School Federal University of Bahia Canela Campus Bahia Salvador Brazil Department of Food Engineering Agronomy School Federal University of Goiás Goiás Goiânia Brazil Institute of Experimental Biology Faculty of Sciences Central University of Venezuela Caracas Venezuela Graduate Program in Food Science Faculty of Pharmacy Federal University of Bahia Campus Ondina Bahia Salvador Brazil Graduate Program in Food Nutrition and Health Nutrition School Federal University of Bahia Campus Canela Bahia Salvador Brazil School of Civil and Environmental Engineering Federal University of Goiás Goiás Goiânia Brazil

During food processing, large amounts of waste are generated, which compromise the environment and society. The valorization of agri-food by-products has been investigated as a solution to obtain clean energy and value-added materials, improving food security and production profitability. This research focuses on the by-products of baru (Dipteryx alata Vog.) and monguba (Pachira aquatica Aubl.), discussing their applications and biotechnological perspectives. A critical review of the parameters related to the valorization of these by-products was conducted, using publications from 2013 to 2023, prioritizing studies that presented new knowledge. An increase in publications on the topic was observed starting in 2020, with Brazil leading, followed by India, Portugal, and Singapore. Although still underexplored, eight areas of knowledge were identified, with emphasis on food science and chemistry. Monguba lacks technological exploitation and economic value, while baru, despite being more documented, remains underutilized. Both fruits have fractions (epicarp, mesocarp, and endocarp) that are often considered waste but are of scientific interest. The mesocarp of baru is rich in proteins, lipids, carbohydrates, and phenolic compounds with high antioxidant capacity. The by-products of baru and monguba can be used in the extraction of nutraceutical compounds, in the transformation into biomaterials for water impurity removal, in renewable energy production, in food enrichment, and as ingredients in animal feed, improving the quality of eggs and meat. The use of these by-products offers economic and environmental advantages, reducing contamination caused by the improper disposal of agro-industrial waste. It is essential to promote their commercial exploitation and potential applications. © 2024 Elsevier B.V.

关键词： Bioactive compounds Biomaterials By-products application Functional foods Residues recovery Sustainable agriculture

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