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arXiv 2025年

作者： Kang, Shinyoung Kim, Younghun Kim, Jihan Department of Chemical and Biomolecular Engineering Korea Advanced Institute of Science and Technology 291 Daehak-ro Yuseong-gu Daejeon34141 Korea Republic of

Multivariate (MTV) porous materials exhibit unique structural complexities based on their diverse spatial arrangements of multiple building block combinations. These materials possess potential synergistic functionalities that exceed the sum of their individual components. However, the exponentially increasing design complexity of these materials poses significant challenges for accurate ground-state configuration prediction and design. To address this, we propose a Hamiltonian model for quantum computing that integrates compositional, structural, and balance constraints directly into the Hamiltonian, enabling efficient optimization of the MTV configurations. The model employs a graph-based representation to encode linker types as qubits. Our framework leads to exponentially efficient exploration of a vast search space of the linkers to identify optimal configurations based on predefined design variables. To validate our model, a variational quantum circuit was constructed and executed using the Sampling VQE algorithm in the IBM Qiskit. Simulations on experimentally known MTV porous materials (e.g. Cu-THQ-HHTP, Py-MVDBA-COF, MUF-7, and SIOC-COF2) successfully reproduced their ground-state configurations, demonstrating the validity of our model. © 2025, CC BY-NC-ND.

关键词： Quantum computers

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Nanoarchitectonics of point-of-care diagnostics for sweat biomarkers analysis

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Nano Materials science 2024年第6期6卷 647-671页

作者： Xuan Lin Arya Vasanth Aditya Ashok Hoang-Phuong Phan Kevin M.Koo Mohammed A.Amin Yusuf Valentino Kaneti Carlos Salomon Md Shahriar A.Hossain Yusuke Yamauchi Mostafa Kamal Masud School of Chemistry and Molecular Biosciences The University of QueenslandBrisbaneQLD4072Australia Australian Institute of Bioengineering and Nanotechnology The University of QueenslandBrisbaneQLD4076Australia Graduate School of Biomedical Engineering The University of New South WalesSydneyNSW2052Australia The University of Queensland Centre for Clinical Research(UQCCR) HerstonQueensland4029Australia Department of Chemistry College of ScienceTaif UniversityP.O.Box 11099Taif21944Saudi Arabia Translational Extracellular Vesicles in Obstetrics and Gynae-Oncology Group University of Queensland Centre for Clinical ResearchFaculty of MedicineThe University of QueenslandBrisbaneQLD 4029Australia School of Mechanical and Mining Engineering Faculty of EngineeringArchitecture and Information Technology(EAIT)The University of QueenslandBrisbaneQLD4072Australia Department of Materials Process Engineering Graduate School of EngineeringNagoya UniversityFuro-choChikusa-kuNagoyaAichi464-8603Japan Department of Chemical and Biomolecular Engineering Yonsei UniversitySeoul 03722South Korea

Sweat contains numerous vital biomarkers such as metabolites,electrolytes,proteins,nucleic acids and antigens that reflect hydration status,exhaustion,nutrition,and physiological *** healthcare diagnosis relies on disease diagnostics in sophisticated centralized laboratories with invasive sample collection(e.g.,chemical analyses,plasma separation via centrifugation,tissue biopsy,etc.).Cutting-edge point-of-care diagnostics for sweat biomarker analysis allow for non-invasive monitoring of physiologically related biomarkers in sweat and real-time health status ***,using advanced nanoarchitectures,including nanostructured platforms and nanoparticles,can enhance the specificity,sensitivity,wearability and widen the sensing modality of sweat ***,we comprehensively review the secretory mechanisms,clinical uses of sweat biomarkers,and the design,principle,and latest technologies of sweat *** an emphasis on cutting-edge technologies for sweat biomarker analysis,this review chronicles the issues associated with the current sweat biomarkers analysis of sweat biomarkers and provides insights into strategies for enhancing the translation of such biosensors into routine clinical practice.

关键词： Sweat biomarker Nanoarchitectonics Nanostructures Sweat biosensor Point-of-care diagnostics Wearable sweat sensor

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Technology Roadmap for Flexible Sensors

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ACS NANO 2023年第6期17卷 5211-5295页

作者： Luo, Yifei Abidian, Mohammad Reza Ahn, Jong-Hyun Akinwande, Deji Andrews, Anne M. Antonietti, Markus Bao, Zhenan Berggren, Magnus Berkey, Christopher A. Bettinger, Christopher John Chen, Jun Chen, Peng Cheng, Wenlong Cheng, Xu Choi, Seon-Jin Chortos, Alex Dagdeviren, Canan Dauskardt, Reinhold H. Di, Chong-an Dickey, Michael D. Duan, Xiangfeng Facchetti, Antonio Fan, Zhiyong Fang, Yin Feng, Jianyou Feng, Xue Gao, Huajian Gao, Wei Gong, Xiwen Guo, Chuan Fei Guo, Xiaojun Hartel, Martin C. He, Zihan Ho, John S. Hu, Youfan Huang, Qiyao Huang, Yu Huo, Fengwei Hussain, Muhammad M. Javey, Ali Jeong, Unyong Jiang, Chen Jiang, Xingyu Kang, Jiheong Karnaushenko, Daniil Khademhosseini, Ali Kim, Dae-Hyeong Kim, Il-Doo Kireev, Dmitry Kong, Lingxuan Lee, Chengkuo Lee, Nae-Eung Lee, Pooi See Lee, Tae-Woo Li, Fengyu Li, Jinxing Liang, Cuiyuan Lim, Chwee Teck Lin, Yuanjing Lipomi, Darren J. Liu, Jia Liu, Kai Liu, Nan Liu, Ren Liu, Yuxin Liu, Yuxuan Liu, Zhiyuan Liu, Zhuangjian Loh, Xian Jun Lu, Nanshu Lv, Zhisheng Magdassi, Shlomo Malliaras, George G. Matsuhisa, Naoji Nathan, Arokia Niu, Simiao Pan, Jieming Pang, Changhyun Pei, Qibing Peng, Huisheng Qi, Dianpeng Ren, Huaying Rogers, John A. Rowe, Aaron Schmidt, Oliver G. Sekitani, Tsuyoshi Seo, Dae-Gyo Shen, Guozhen Sheng, Xing Shi, Qiongfeng Someya, Takao Song, Yanlin Stavrinidou, Eleni Su, Meng Sun, Xuemei Takei, Kuniharu Tao, Xiao-Ming Tee, Benjamin C. K. Thean, Aaron Voon-Yew Trung, Tran Quang Wan, Changjin Wang, Huiliang Wang, Joseph Wang, Ming Wang, Sihong Wang, Ting Wang, Zhong Lin Weiss, Paul S. Wen, Hanqi Xu, Sheng Xu, Tailin Yan, Hongping Yan, Xuzhou Yang, Hui Yang, Le Yang, Shuaijian Yin, Lan Yu, Cunjiang Yu, Guihua Yu, Jing Yu, Shu-Hong Yu, Xinge Zamburg, Evgeny Zhang, Haixia Zhang, Xiangyu Zhang, Xiaosheng Zhang, Xueji Zhang, Yihui Zhang, Yu Zhao, Siyuan Zhao, Xuanhe Zheng, Yuanjin Zheng, Yu-Qing Zheng, Zijian Zhou, Tao Zhu, Bowen Zhu, Ming Zhu, Rong Zhu, Yangzhi Zhu, Yong Zou, Guijin Chen, Xiaodong 08-03 Innovis Singapore 138634 Republic of Singapore Innovative Centre for Flexible Devices (iFLEX) School of Materials Science and Engineering Nanyang Technological University Singapore 639798 Singapore Department of Biomedical Engineering University of Houston Houston Texas 77024 United States School of Electrical and Electronic Engineering Yonsei University Seoul 03722 Republic of Korea Department of Electrical and Computer Engineering The University of Texas at Austin Austin Texas 78712 United States Microelectronics Research Center The University of Texas at Austin Austin Texas 78758 United States Department of Chemistry and Biochemistry California NanoSystems Institute and Department of Psychiatry and Biobehavioral Sciences Semel Institute for Neuroscience and Human Behavior and Hatos Center for Neuropharmacology University of California Los Angeles Los Angeles California 90095 United States Colloid Chemistry Department Max Planck Institute of Colloids and Interfaces 14476 Potsdam Germany Department of Chemical Engineering Stanford University Stanford California 94305 United States Laboratory of Organic Electronics Department of Science and Technology Campus Norrköping Linköping University 83 Linköping Sweden Wallenberg Initiative Materials Science for Sustainability (WISE) and Wallenberg Wood Science Center (WWSC) SE-100 44 Stockholm Sweden Department of Materials Science and Engineering Stanford University Stanford California 94301 United States Department of Biomedical Engineering and Department of Materials Science and Engineering Carnegie Mellon University Pittsburgh Pennsylvania 15213 United States Department of Bioengineering University of California Los Angeles Los Angeles California 90095 United States School of Chemistry Chemical Engineering and Biotechnology Nanyang Technological University Singapore 637457 Singapore Nanobionics Group Department of Chemical and Biological Engineering Monash University Clayton Australia 3800 Monash

Humans rely increasingly on sensors to address grand challenges and to improve quality of life in the era of digitalization and big data. For ubiquitous sensing, flexible sensors are developed to overcome the limitations of conventional rigid counterparts. Despite rapid advancement in bench-side research over the last decade, the market adoption of flexible sensors remains limited. To ease and to expedite their deployment, here, we identify bottlenecks hindering the maturation of flexible sensors and propose promising solutions. We first analyze continued...challenges in achieving satisfactory sensing performance for real-world applications and then summarize issues in compatible sensor-biology interfaces, followed by brief discussions on powering and connecting sensor networks. Issues en route to commercialization and for sustainable growth of the sector are also analyzed, highlighting environmental concerns and emphasizing nontechnical issues such as business, regulatory, and ethical considerations. Additionally, we look at future intelligent flexible sensors. In proposing a comprehensive roadmap, we hope to steer research efforts towards common goals and to guide coordinated development strategies from disparate communities. Through such collaborative

关键词： soft materials mechanics engineering flexible electronics conformable sensors bioelectronics human-machine interfaces body area sensor networks technology translation sustainable electronics

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Aggregation-induced emission: challenges and opportunities

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National science Review 2021年第6期8卷 15-17页

作者： Wenbo Wu Bin Liu Institute of Molecular Aggregation Science Tianjin University Department of Chemical and Biomolecular Engineering National University of Singapore Joint School of National University of Singapore and Tianjin University International Campus of Tianjin University

Luminescent materials are everywhere in our daily life. However, most are not performing at their best performance because of the thorny aggregation-caused fluorescence quenching(ACQ) effect in molecular aggregates. Opposite to ACQ,aggregation-induced emission(AIE) describes the photophysical phenomenon in which non-luminescent molecules in solutions are induced to show bright emission upon aggregate formation, as a result of restriction of intramolecular motions(RIM) caused by intermolecular steric interaction(e.g. tetraphenylethene(TPE) in Fig. 1) [1].

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Graphene Oxide and Moringa oleifera Seed Oil Incorporated into Gelatin-Based Films:A Novel Active Food Packaging Material

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Journal of Renewable Materials 2025年第2期13卷 311-327页

作者： María Fernanda Cardona Lunar Ramón Ordoñez Heidi Fonseca Florido Joaquín Hernández-Fernández Rodrigo Ortega-Toro Food Packaging and Shelf-Life Research Group(FP&SL) Food Engineering DepartmentUniversity of CartagenaCartagena de Indias130015Colombia Departamento de Ingeniería Química Universidad Nacional Autónoma de HondurasTegucigalpa11101Honduras Investigador por México-CONAHCYT Centro de Investigación en Química Aplicada(CIQA)Saltillo25294México Chemistry Program Department of Natural and Exact SciencesSan Pablo CampusUniversity of CartagenaCartagena130015Colombia Chemical Engineering Program School of EngineeringUniversidad Tecnológica de BolívarCartagena130001Colombia Department of Natural and Exact Science Universidad de la CostaBarranquilla080002Colombia

The extensive use of polymeric materials in single-use packaging has driven the need to develop biodegradable *** study investigates the incorporation of graphene oxide(GO)and Moringa oleifera seed oil(MOSO)into a gelatin matrix to create polymer films and evaluate their potential as active packaging *** properties of these films were evaluated using structural,thermal,mechanical,optical,and physicochemical methods to determine their suitability for food packaging *** results showed that GO and MOSO were homogeneously dispersed in the gelatin matrix,forming colloidal particles(around 5μm in diameter).The addition of GO increased opacity by approximately 20 times the base value while MOSO affected light transmittance without impacting *** properties were affected differently,GO acted as a crosslinking agent reducing elongation and increasing tensile strength at break,on the other hand MOSO acted as a plasticizer,making films more plastic increasing elongation a 30%.These effects counteracted each other,and similar behavior was recorded in differential scanning *** films exhibited an improved water vapor resistance,which is crucial for food *** findings indicate that the incorporation of GO and MOSO into a gelatin matrix may produce biodegradable polymer films with enhanced properties,suitable for active packaging in the food industry.

关键词： Biodegradable packaging graphene oxide Moringa oleifera seed oil mechanical properties thermal stability water vapor resistance food packaging applications

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A Cuban Campesino in Chemistry's Academic Court

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JOURNAL OF PHYSICAL CHEMISTRY C 2021年第30期125卷 16371-16377页

作者： Hernandez, Rigoberto Department of Chemistry Johns Hopkins University Baltimore Maryland 21218 United States Departments of Chemical & Biomolecular Engineering and Materials Science and Engineering Johns Hopkins University Baltimore Maryland 21218 United States

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MatGD: Materials Graph Digitizer

arXiv

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arXiv 2023年

作者： Lee, Jaewoong Lee, Wonseok Kim, Jihan Department of Chemical and Biomolecular Engineering Korea Advanced Institute of Science and Technology Daejeon34141 Korea Republic of

We have developed MatGD (Material Graph Digitizer), which is a tool for digitizing a data line from scientific graphs. The algorithm behind the tool consists of four steps: (1) identifying graphs within subfigures, (2) separating axes and data sections, (3) discerning the data lines by eliminating irrelevant graph objects and matching with the legend, and (4) data extraction and saving. From the 62,534 papers in the areas of batteries, catalysis, and MOFs, 501,045 figures were mined. Remarkably, our tool showcased performance with over 99% accuracy in legend marker and text detection. Moreover, its capability for data line separation stood at 66%, which is much higher compared to other existing figure mining tools. We believe that this tool will be integral to collecting both past and future data from publications, and these data can be used to train various machine learning models that can enhance material predictions and new materials discovery. © 2023, CC BY-NC-ND.

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TiO2 Hole Transport Layer Incorporated in a Thermally Evaporated Sb2Se3 Photoelectrode Exhibiting Low Onset Potential for Photoelectrochemical Applications

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Energy and Fuels 2024年第17期38卷 16936-16948页

作者： Xavier, Thatheyus Peter Piraviperumal, Malar Kuo, Chih-Yu Govindasamy, Mani Thinfilm Photovoltaics Laboratory Department of Physics and Nanotechnology SRM Institute of Science and Technology Tamil Nadu Kattankulathur603203 India Department of Chemical Engineering & Biotechnology National Taipei University of Technology Taipei City10608 Taiwan Research Center for Intelligence Medical Devices Ming Chi University of Technology New Taipei City243303 Taiwan Department of Research and Innovation Saveetha School of Engineering SIMATS Chennai602105 India Taipei10608 Taiwan International Ph.D. Program in Innovative Technology of Biomedical Engineering and Medical Devices Ming Chi University of Technology New Taipei City243303 Taiwan

Developing cost-effective photoelectrodes with a low band gap in the NIR-visible regions remains a challenge to achieve effective hydrogen production. We report the details of superstrate-configured photocathodes, consisting of antimony selenide (Sb2Se3) light absorbing layers with titanium dioxide (TiO2) as a hole transport layer, exhibiting the capability for hydrogen evolution with broad range light absorption enabled by the low band gap value of ∼1.2 eV of Sb2Se3. Strong anisotropy is a significant characteristic property of Sb2Se3, allowing superior electrical transportation along the [hkl] crystallographic orientation, which is obtained via close space evaporation of presynthesized bulk material at a growth temperature of 250 °C, over the solution-processed TiO2 film on a fluorine-doped tin oxide (FTO) substrate. The superstrate-configured FTO/TiO2/Sb2Se3 photocathode exhibited a photocurrent density of 100 μA cm-2 at −0.3 V vs RHE in 0.5 M H2SO4 under 1 sun illumination. To further improve photocurrent density, Pt as a cocatalyst was deposited over Sb2Se3 that led to enhanced photocurrent to 3 mA cm-2 at −0.3 V vs RHE in 0.5 M H2SO4 under 1 sun illumination. Despite the relatively lower photocurrent observed, which resulted due to a large conduction band offset (ΔECB = 0.99 eV) of the TiO2/Sb2Se3 interface in a superstrate configuration, a significantly lower onset potential of −0.1 V vs RHE was observed. The results are encouraging due to the low band gap of Sb2Se3, photocorrosion stability, and straightforward fabrication, which is expected to assist for significant outcomes. © 2024 American chemical Society.

关键词： Titanium dioxide

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A Cuban Campesino in Chemistry's Academic Court

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JOURNAL OF PHYSICAL CHEMISTRY B 2021年第30期125卷 8261-8267页

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Strategies for fitting accurate machine-learned inter-atomic potentials for solid electrolytes

材料展望（英文）

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材料展望（英文） 2023年第1期 136-147页

作者： Juefan Wang Abhishek A Panchal Pieremanuele Canepa Department of Materials Science and Engineering National University of Singapore9 Engineering Drive 1117575Singapore Department of Materials Science and Engineering National University of Singapore9 Engineering Drive 1117575Singapore Department of Chemical and Biomolecular Engineering National University of Singapore4 Engineering Drive 4117585Singapore

Ion transport in materials is routinely probed through several experimental techniques,which introduce variability in reported ionic diffusivities and *** computational prediction of ionic diffusivities and conductivities helps in identifying good ionic conductors,and suitable solid electrolytes(SEs),thus establishing firm structure-property ***-learned potentials are an attractive strategy to extend the capabilities of accurate ab initio molecular dynamics(AIMD)to longer simulations for larger systems,enabling the study of ion transport at lower ***,machine-learned potentials being in their infancy,critical assessments of their predicting capabilities are ***,we identified the main factors controlling the quality of a machine-learning potential based on the moment tensor potential formulation,when applied to the properties of ion transport in ionic conductors,such as *** results underline the importance of high-quality and diverse training sets required to fit moment tensor *** highlight the importance of considering intrinsic defects which may occur in *** demonstrate the limitations posed by short-timescale and high-temperature AIMD simulations to predict the room-temperature properties of materials.

关键词： solid electrolytes solid-state batteries lithium-ion batteries ionic conductors machine-learning potentials molecular dynamics density functional theory

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