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arXiv 2023年

作者： Zeng, Jinzhe Zhang, Duo Lu, Denghui Mo, Pinghui Li, Zeyu Chen, Yixiao Rynik, Marián Huang, Li'ang Li, Ziyao Shi, Shaochen Wang, Yingze Ye, Haotian Tuo, Ping Yang, Jiabin Ding, Ye Li, Yifan Tisi, Davide Zeng, Qiyu Bao, Han Xia, Yu Huang, Jiameng Muraoka, Koki Wang, Yibo Chang, Junhan Yuan, Fengbo Bore, Sigbjørn Løland Cai, Chun Lin, Yinnian Wang, Bo Xu, Jiayan Zhu, Jia-Xin Luo, Chenxing Zhang, Yuzhi Goodall, Rhys E.A. Liang, Wenshuo Singh, Anurag Kumar Yao, Sikai Zhang, Jingchao Wentzcovitch, Renata Han, Jiequn Liu, Jie Jia, Weile York, Darrin M. Weinan, E. Car, Roberto Zhang, Linfeng Wang, Han Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine Department of Chemistry and Chemical Biology Rutgers University PiscatawayNJ08854 United States AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China HEDPS CAPT College of Engineering Peking University Beijing100871 China College of Electrical and Information Engineering Hunan University Changsha China Yuanpei College Peking University Beijing100871 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08540 United States Department of Experimental Physics Comenius University Mlynská Dolina F2 Bratislava842 48 Slovakia Center for Quantum Information Institute for Interdisciplinary Information Sciences Tsinghua University Beijing100084 China Center for Data Science Peking University Beijing100871 China ByteDance Research Zhonghang Plaza No. 43 North 3rd Ring West Road Haidian District Beijing China College of Chemistry and Molecular Engineering Peking University Beijing100871 China Baidu Inc. Beijing China Key Laboratory of Structural Biology of Zhejiang Province School of Life Sciences Westlake University Zhejiang Hangzhou China Westlake AI Therapeutics Lab Westlake Laboratory of Life Sciences and Biomedicine Zhejiang Hangzhou China Department of Chemistry Princeton University PrincetonNJ08544 United States SISSA Scuola Internazionale Superiore di Studi Avanzati Trieste34136 Italy Laboratory of Computational Science and Modeling Institute of Materials École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland Department of Physics National University of Defense Technology Hunan Changsha410073 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing China University of Chinese Academy of Sciences Beijing China School of Electronics Engineerin

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, Deep Potential - Range Correction (DPRc), Deep Potential Long Range (DPLR), GPU support for customized operators, model compression, non-von Neumann molecular dynamics (NVNMD), and improved usability, including documentation, compiled binary packages, graphical user interfaces (GUI), and application programming interfaces (API). This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, the article benchmarks the accuracy and efficiency of different models and discusses ongoing developments. © 2023, CC BY-NC-ND.

关键词： Molecular dynamics

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Corrigendum to “Phenylethanoids, phenylpropanoids, and phenolic acids quantification vis-à-vis gene expression profiling in leaf and root derived callus lines of Rhodiola imbricata (Edgew.)” [Ind. Crops Prod. 154 (October) (2020) 112708]

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Industrial Crops and Products 2021年 172卷

作者： Shiv Rattan Archit Sood Pankaj Kumar Anil Kumar Dinesh Kumar Ashish R. Warghat Cell and Tissue Engineering Laboratory Biotechnology Division CSIR-Institute of Himalayan Bioresource Technology Palampur Himachal Pradesh India Academy of Scientific and Innovative Research India Natural Product Chemistry and Process Development Division CSIR-Institute of Himalayan Bioresource Technology Palampur Himachal Pradesh India

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Correction: Modelling and prediction of the thermophysical properties of aqueous mixtures of choline geranate and geranic acid (CAGE) using SAFT-γ Mie

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RSC advances 2020年第33期10卷 19463-19465页

作者： Silvia Di Lecce Georgia Lazarou Siti H Khalit David Pugh Claire S Adjiman George Jackson Amparo Galindo Lisa McQueen Department of Chemical Engineering Centre for Process Systems Engineering Institute for Molecular Science and Engineering South Kensington Campus Imperial College London London SW7 2AZ UK a.galindo@imperial.ac.uk. Department of Chemistry Molecular Sciences Research Hub White City Campus Imperial College London London W12 0BZ UK. Chemical Development GSK 1250 S Collegeville Rd Collegeville PA 19426 USA.

[This corrects the article DOI: 10.1039/C9RA07057E.].

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Design and optimization of a coupled azeotropic and extractive distillation process for the purification of propylene oxide 23

Design and optimization of a coupled azeotropic and extracti...

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23rd International Congress of Chemical and process engineering, CHISA 2018 and 21st Conference on process Integration, Modelling and Optimisation for Energy Saving and Pollution Reduction, PRES 2018

作者： Hu, Song Li, Han Hu, Shuai Li, Jinlong Yang, Weisheng Shanghai Research Institute of Petrochemical Technology Department of Process Development and Design Shanghai201208 China School of Petroleum Engineering Changzhou University Changzhou Jiangsu213164 China

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Recent advances in molecularly imprinted polymers toward biomedical healthcare devices

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Biosensors and Bioelectronics 2025年 287卷 117637页

作者： Seo, Youngjun Kim, Yonghwan Kim, Jaeheung Jung, Hyo Gi Jang, Jae Won Kim, Hyunji Hwang, Kyo Seon Lee, Dongtak Lee, Sang Won Lee, Jeong Hoon Yoon, Dae Sung School of Biomedical Engineering Korea University Seoul02841 Korea Republic of Interdisciplinary Program in Precision Public Health Korea University Seoul02841 Korea Republic of Department of Clinical Pharmacology and Therapeutics College of Medicine Kyung Hee University Seoul02447 Korea Republic of Department of Bioengineering & Nano-bioengineering Research Center for Bio Materials and Process Development Incheon National University Incheon22012 Korea Republic of Division of Bioengineering Incheon National University Incheon22012 Korea Republic of Terasaki Institute for Biomedical Innovation Los AngelesCA90064 United States KU-KIST Graduate School of Converging Science and Technology Korea University Seoul02841 Korea Republic of Department of Integrative Energy Engineering College of Engineering Korea University Seoul02841 Korea Republic of Astrion Inc Seoul02841 Korea Republic of

Following the increase in the global aging population, the importance of monitoring various disease-related biomarkers at an early stage has increased to ensure the health of the elderly. In an aging society, point-of-care (POC) systems are needed to care for elderly people who have physical and mental disorders. In light of the increasing prominence of POC systems, there is a growing effort to address the limitations associated with conventional receptors in wearable devices by substituting them with molecularly imprinted polymer (MIP). MIPs are well-known synthetic receptors engineered with specific binding cavities based on the "lock and key" principle. They could be synthesized in various configurations depending on specific types of monomers and templates. Compared to conventional receptors such as antibodies and aptamers, MIPs exhibit outstanding advantages, including good stability, cost-effectiveness, ease of synthesis, reusability, and broad applicability. These advantages have led to their extensive application in biomedical healthcare devices. This review summarizes a comparative analysis of sensors utilized for the detection of disease-specific biomarkers through diverse MIP applications and methodologies. Furthermore, we evaluated recent advancements in the miniaturization of MIPs and their integration with wearable biomedical devices for comprehensive healthcare monitoring applications. Finally, we delineated the existing limitations that need to be surmounted for the effective implementation of MIP-based biomedical devices and outlined future objectives for the enhancement of wearable and wireless biomedical healthcare monitoring devices. © 2025 Elsevier B.V.

关键词： Diseases

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MOF-based high-entropy-alloy evaporator featuring enhanced interband transitions for efficient solar steam and green electricity generation

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Chemical engineering Journal 2025年 517卷

作者： Dai, Chenyang Zhang, Jia-Han He, Cheng-Yu Dai, Rongrong Pan, Likun Yamauchi, Yusuke Zhang, Jing Li, Zhengtong Xu, Xingtao Marine Science and Technology College Zhejiang Ocean University Zhoushan316022 China Electronic-Photonic Smart Sensing Device R&D Team Inner Mongolia Key Laboratory of Intelligent Communication and Sensing and Signal Processing School of Electronic Information Engineering Inner Mongolia University Hohhot010021 China Research Center of Resource Chemistry and Energy Materials State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical Physics Chinese Academy of Sciences Lanzhou China Shanghai Key Laboratory of Magnetic Resonance School of Physics and Electronic Science East China Normal University Shanghai200026 China Department of Materials Process Engineering of Engineering Nagoya University Nagoya464-8603 Japan The University of Queensland BrisbaneQLD4072 Australia Department of Chemical and Biomolecular Engineering Yonsei University 50 Yonsei-ro Seodaemun-gu Seoul03722 Korea Republic of Ningbo Key Laboratory of Green Petrochemical Carbon Emission Reduction Technology and Equipment Zhejiang Institute of Tianjin University Zhejiang Ningbo315201 China State Key Laboratory of Hydrology-Water Resources and Hydraulic Engineering Yangtze Institute for Conservation and Development Hohai University Nanjing210098 China

Photothermal materials exhibiting broadband optical absorption and high energy efficiency are highly sought after in the field of solar-driven evaporation. Herein, we present a novel photothermal material derived from polymetallic metal–organic frameworks (MOFs) through a d-d interband transition (d-d IBT) engineering strategy. This approach enables comprehensive occupation of electronic states within ±4 eV relative to the Fermi level through 3d transition metal coordination, achieving an exceptional average solar absorption efficiency of over 97 % across the full solar spectrum (250–2500 nm). This breakthrough effectively overcomes the inherent wide bandgap limitation of MOFs that traditionally restricts their full-spectrum solar utilization. Leveraging its remarkable broadband sunlight harvesting capacity and ultrafast localized heating performance, this evaporator engineered with high-entropy alloy nanoparticles, achieves an evaporation efficiency surpassing 95% under one sun irradiation while maintaining a high evaporation rate of 2.80 kg m−2 h−1. Moreover, this evaporator demonstrates exceptional desalination efficiency even with high-salinity seawater (20 wt%), while the waste heat generated during operation can be strategically repurposed to produce green electricity, enhancing its sustainability profile. Thus, the FeCoNiMnCuAlZn high-entropy alloy nanoparticle-based photothermal evaporator offers innovative solutions for addressing the scarcity of clean water resources and the need for green energy. © 2025

关键词： Zinc alloys

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Corrigendum to <'The evolution of carbon footprint in the yangtze river delta city cluster during economic transition 2012–2015′>

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Resources, Conservation and Recycling 2022年 184卷

作者： Chengqi Xia Heran Zheng Jing Meng Shuping Li Pengfei Du Yuli Shan State Key Laboratory of Environmental Simulation and Pollution Control School of Environment Tsinghua University Beijing 100084 China Industrial Ecology Programme Department of Energy and Process Engineering Norwegian University of Science and Technology Trondheim 7491 Norway The Bartlett School of Sustainable Construction University College London London WC1H0QB UK Institute of Blue and Green Development Shandong University Weihai 264209 China Integrated Research for Energy Environment and Society (IREES) Energy and Sustainability Research Institute Groningen University of Groningen Groningen the Netherlands

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Ordered mesoporous Cu-Ca-Zr:A superior catalyst for direct synthesis of methyl formate from syngas

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Carbon Resources Conversion 2018年第2期1卷 174-182页

作者： Jiahao Zhuang Bin Lu Fangna Gu Ziyi Zhong Fabing Su State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China Zhongke Langfang Institute of Process Engineering Fenghua Road No.1Langfang Economic&Technical Development ZoneHebei Province 065001China Institute of Chemical and Engineering Sciences Agency for ScienceTechnology and Research(A*STAR)1 Pesek RoadJurong IslandSingapore 627833Singapore Institute of Industrial Chemistry and Energy Technology Shenyang University of Chemical TechnologyShenyang 110142China

It is still a big challenge to obtain both highly active and stable Cu-based catalysts for direct synthesis of methyl formate(MF)from *** address the issue,we have designed and synthesized a series of ternary Cu-Ca-Zr catalysts,namely,the ordered mesoporous Cu-Ca-Zr catalyst prepared by one-pot evaporation-induced self-assembly(EISA)method,and the supported CuO/CaO-ZrO_(2)catalysts by impregnating with copper precursor or by immobilizing copper *** the latter two catalysts,the ordered mesoporous CaO-ZrO_(2)support was also prepared by the EISA *** catalysts were characterized by techniques such as ICP,XRD,TEM,N2 isotherm adsorption-desorption,XPS and H2-TPR,and used for direct synthesis of *** results indicated that the catalyst prepared by onepot EISA method,in which the CuO species are highly dispersed in frame of CaO-ZrO_(2),exhibits much better activity and stability as compared with the other two catalysts with most of CuO located on the outer surface of the CaO-ZrO_(2)support,because the former has a higher specific surface area,enhanced synergistic effect and stronger interaction between the CaO-ZrO_(2)support and CuO active constituent.

关键词： Methyl formate Direct synthesis Cu-based catalyst Ordered mesoporous Activity

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CFRP composites made from thermoplastic resin derived from cellulose: Chemical design targeting enhanced fiber-resin adhesion 18

CFRP composites made from thermoplastic resin derived from c...

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18th European Conference on Composite Materials, ECCM 2018

作者： Yasaka, Yoshiro Hoshino, Rina Ishida, Osuke Kitada, Jyunichi Uzawa, Kiyoshi Takahashi, Kenji Graduate School of Natural Science and Technology Kanazawa University Kanazawa920-1192 Japan Innovative Composite Materials Research and Development Center Kanazawa Institute of Technology Hakusan924-0838 Japan Engineering and Production Group PROCESS SYSTEMS K.K. Kobe651-2228 Japan Laboratory for Integrated Technological Systems Kanazawa Institute of Technology Hakusan924-0838 Japan Graduate School of Natural Science and Technology Kanazawa University Kanazawa920-1192 Japan

ISBN: (纸本)9781510896932

CFRP specimens are prepared by hot pressing using a newly synthesized thermoplastic-cellulose-derivative as matrix resins. The cellulose derivative containes furoyl group in addition to normal alkyl groups on the anhydroglucose units to increase the interfacial adhesion of the resin to carbon fibers by chemical bonds. Its viscosity is measured as a function of temperature by a plain plate rheometer to roughly estimate the temperature at which the resin gains enough fluidity for impregnation. Based on the rheology data, several composites are prepared by the hot pressing at constant temperature and pressure (230 °C and 4 MPa) but different pressing time to investigate the progress of the impregnation. It is demonstrated that the pressing time can be as short as 3 min for maximizing the flexural strength of the composite. A longer pressing time does not result in an increase in flexural strength although the apparent density of the composite increased. This is presumably due to a large distortion of the carbon fiber fabric. These results encourage us to make a step forward to continuous production of the CFRP sheets made from thermoplastic cellulose. © CCM 2020 - 18th European Conference on Composite Materials. All rights reserved.

关键词： Cellulose

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Cover Feature: Rational Design of a Highly Specific Prolyl Endopeptidase To Activate the Antihypertensive Effect of Peptides (ChemBioChem 8/2023)

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ChemBioChem 2023年第8期24卷

作者： Mingzhe Ma Yalong Cong John Z. H. Zhang Lujia Zhang Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development Shanghai Key Laboratory of Green Chemistry & Chemical Process School of Chemistry and Molecular Engineering East China Normal University Shanghai 200062 P. R. China Shenzhen Institute of Synthetic Biology Faculty of Synthetic Biology Shenzhen Institutes of Advanced Technology Chinese Academy of Sciences Shenzhen Guangdong P. R. China NYU-ECNU Center for Computational Chemistry at NYU Shanghai Shanghai 200062 P. R. China Department of Chemistry New York University New York New York 10003 USA

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