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arXiv 2023年

作者： Zhao, Luning Goings, Joshua Wang, Qingfeng Shin, Kyujin Kyoung, Woomin Noh, Seunghyo Rhee, Young Min Kim, Kyungmin IonQ Inc College ParkMD20740 United States Chemical Physics Program Institute for Physical Science and Technology University of Maryland College ParkMD20742 United States Materials Research & Engineering Center CTO Division Hyundai Motor Company Uiwang16082 Korea Republic of Department of Chemistry KAIST Daejeon34141 Korea Republic of

The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size and a constant energy measurement overhead, the orbital optimized unitary pair coupled cluster double (oo-upCCD) ansatz strikes a balance between accuracy and efficiency on today’s quantum computers. However, the electron pair approximation makes the method incapable of producing quantitatively accurate energy predictions. In order to improve the accuracy without increasing the circuit depth, we explore the idea of reduced density matrix (RDM) based second order perturbation theory (PT2) as an energetic correction to electron pair approximation. The new approach takes into account of the broken-pair energy contribution that is missing in pair-correlated electron simulations, while maintaining the computational advantages of oo-upCCD ansatz. In dissociations of N2, Li2O, and chemical reactions such as the unimolecular decomposition of CH2OH+ and the SN2 reaction of CH3I + Br−, the method significantly improves the accuracy of energy prediction. On two generations of the IonQ’s trapped ion quantum computers, Aria and Forte, we find that unlike the VQE energy, the PT2 energy correction is highly noise-resilient. By applying a simple error mitigation approach based on post-selection solely on the VQE energies, the predicted VQE-PT2 energy differences between reactants, transition state, and products are in excellent agreement with noise-free simulators. © 2023, CC BY.

关键词： Trapped ions

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Front Cover: Microkinetic Modeling to Decode Catalytic Reactions and Empower Catalytic Design (ChemCatChem 13/2024)

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ChemCatChem 2024年第13期16卷

作者： Shekhar R. Kulkarni Gontzal Lezcano Vijay Kumar Velisoju Natalia Realpe Pedro Castaño Multiscale Reaction Engineering KAUST Catalysis Center (KCC) King Abdullah University of Science and Technology (KAUST) Thuwal 23955-6900 Saudi Arabia Chemical Engineering Program Physical Science and Engineering (PSE) Division King Abdullah University of Science and Technology

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Nanoslot-Induced Ultrastrong Phonon-Photon and Phonon-Phonon Coupling in Hybrid Organic-Inorganic Perovskites 16

Nanoslot-Induced Ultrastrong Phonon-Photon and Phonon-Phonon...

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16th Pacific Rim Conference on Lasers and Electro-Optics, CLEO-PR 2024

作者： Kim, Dasom Hou, Jin Lee, Geon Agrawal, Ayush Kim, Sunghwan Zhang, Hao Bao, Di Baydin, Andrey Wu, Wenjing Tay, Fuyang Huang, Shengxi Hagenmüller, Daivd Chia, Elbert E. M. Kim, Dai-Sik Seo, Minah Mohite, Aditya D. Kono, Junichiro Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Electrical and Computer Engineering Rice University HoustonTX77005 United States Department of Materials Science and NanoEngineering Rice University HoustonTX77005 United States Sensor System Research Center Korea Institute of Science and Technology Seoul02792 Korea Republic of Department of Physics and Astronomy Seoul National University Seoul08826 Korea Republic of Department of Chemical and Biomolecular Engineering Rice University HoustonTX77005 United States Ulsan44919 Korea Republic of Division of Physics and Applied Physics School of Physical and Mathematical Sciences Nanyang Technological University 637371 Singapore Smalley-Curl Institute Rice University HoustonTX77005 United States Université de Strasbourg Cnrs Strasbourg67000 France KU-KIST Graduate School of Converging Science and Technology Korea University Seoul02841 Korea Republic of Department of Physics and Astronomy Rice University HoustonTX77005 United States

Methods for harnessing vibrational states are desired for phonon-based technologies. We realized ultrastrong coupling of two phonon modes in perovskite materials induced by ultrastrong coupling with a common photonic ... 详细信息

ISBN: (纸本)9798350372076

关键词： Organic-inorganic materials

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Conditional Generative Modeling for Amorphous Multi-Element Materials

arXiv

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arXiv 2025年

作者： Li, Honglin Liu, Chuhao Guo, Yongfeng Luo, Xiaoshan Chen, Yijie Liu, Guangsheng Li, Yu Wang, Ruoyu Wang, Zhenyu Wu, Jianzhuo Ma, Cheng Xie, Zhuohang Lv, Jian Ding, Yufei Zhang, Huabin Luo, Jian Zhong, Zhicheng Li, Mufan Wang, Yanchao Li, Wan-Lu Key Laboratory of Material Simulation Methods and Software Ministry of Education College of Physics Jilin University Changchun China Aiiso Yufeng Li Family Department of Chemical and Nano Engineering University of California La Jolla San DiegoCA United States Institute of Molecular Engineering Plus College of Chemistry Fuzhou University Fuzhou China College of Chemistry and Molecular Engineering Peking University Beijing China School of Physics Nankai University Tianjin China Institute of Modern Physics Fudan University Shanghai China Program in Materials Science and Engineering University of California La Jolla San DiegoCA United States School of Artificial Intelligence and Data Science University of Science and Technology of China Hefei230026 China Suzhou Institute for Advanced Research University of Science and Technology of China Suzhou215123 China International Center of Future Science Jilin University Changchun China Department of Computer Science and Engineering University of California La Jolla San DiegoCA United States Center for Renewable Energy and Storage Technologies Physical Science and Engineering Division King Abdullah University of Science and Technology Thuwal Saudi Arabia Suzhou Lab Suzhou215123 China

Amorphous multi-element materials offer unprecedented tunability in composition and properties, yet their rational design remains challenging due to the lack of predictive structure-property relationships and the vast configurational space. Traditional modeling struggles to capture the intricate short-range order that dictates their stability and functionality. We here introduce ApolloX, a pioneering predictive framework for amorphous multi-element materials, establishing a new paradigm by integrating physics-informed generative modeling with particle swarm optimization, using chemical short-range order as an explicit constraint. By systematically navigating the disordered energy landscape, ApolloX enables the targeted design of thermodynamically stable amorphous configurations. It accurately predicts atomic-scale arrangements, including composition-driven metal clustering and amorphization trends, which are well-validated by experiments, while also guiding synthesis by leveraging sluggish diffusion to control elemental distribution and disorder. The resulting structural evolution, governed by composition, directly impacts catalytic performance, leading to improved activity and stability with increasing amorphization. This predictive-experimental synergy transforms the discovery of amorphous materials, unlocking new frontiers in catalysis, energy storage, and functional disordered systems. Copyright © 2025, The Authors. All rights reserved.

关键词： Amorphization

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Room-temperature multiple ligands-tailored SnO_(2) quantum dots endow in situ dual-interface binding for upscaling efficient perovskite photovoltaics with high V_(OC)

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Light(science & Applications) 2021年第12期10卷 2467-2481页

作者： Zhiwei Ren Kuan Liu Hanlin Hu Xuyun Guo Yajun Gao Patrick W.K.Fong Qiong Liang Hua Tang Jiaming Huang Hengkai Zhang Minchao Qin Li Cui Hrisheekesh Thachoth Chandran Dong Shen Ming-Fai Lo Annie Ng Charles Surya Minhua Shao Chun-Sing Lee Xinhui Lu Frédéric Laquai Ye Zhu Gang Li Department of Electronic and Information Engineering Research Institute for Smart Energy(RISE)Guangdong-Hong Kong-Macao(GHM)Joint Laboratory for Photonic-Thermal-Electrical Energy Materials and DevicesThe Hong Kong Polytechnic UniversityHung HomKowloonHong KongChina Department of Electrical and Computer Engineering Nazarbayev UniversityNur-SultanKazakhstan The Hong Kong Polytechnic University Shenzhen Research Institute Shenzhen 518057China Hoffmann Institute of Advanced Materials Shenzhen Polytechnic7098 Liuxian BoulevardShenzhen 518055China Department of Applied Physics The Hong Kong Polytechnic UniversityHung HomKowloonHong KongChina Department of Chemical and Biological Engineering The Hong Kong University of Science and TechnologyClear Water BayKowloonHong KongChina King Abdullah University of Science and Technology(KAUST) KAUST Solar Center(KSC)Physical Sciences and Engineering Division(PSE)Material Science and Engineering Program(MSE)Thuwal 23955-6900Kingdom of Saudi Arabia Department of Physics The Chinese University of Hong KongShatin 999077 Hong KongChina Center of Super-Diamond and Advanced Films(COSDAF) Department of ChemistryCity University of Hong KongHong KongChina

The benchmark tin oxide(SnO_(2))electron transporting layers(ETLs)have enabled remarkable progress in planar perovskite solar cell(PSCs).However,the energy loss is still a challenge due to the lack of“hidden interface”*** report a novel ligand-tailored ultrafine SnO_(2) quantum dots(QDs)via a facile rapid room temperature ***,the ligand-tailored SnO_(2) QDs ETL with multi-functional terminal groups in situ refines the buried interfaces with both the perovskite and transparent electrode via enhanced interface binding and perovskite *** novel ETLs induce synergistic effects of physical and chemical interfacial modulation and preferred perovskite crystallization-directing,delivering reduced interface defects,suppressed non-radiative recombination and elongated charge carrier *** conversion efficiency(PCE)of 23.02%(0.04 cm^(2))and 21.6%(0.98 cm^(2),V_(OC) loss:0.336 V)have been achieved for the blade-coated PSCs(1.54 eV E_(g))with our new ETLs,representing a record for SnO_(2) based blade-coated ***,a substantially enhanced PCE(V_(OC))from 20.4%(1.15 V)to 22.8%(1.24 V,90 mV higher V_(OC),0.04 cm^(2) device)in the blade-coated 1.61 eV PSCs system,via replacing the benchmark commercial colloidal SnO_(2) with our new ETLs.

关键词： perovskite interface quantum

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Effect of polyvinylidene fluoride concentration in PVDF-TiO₂-PVP composite membranes properties and its performance in bovine serum albumin rejection

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Case Studies in chemical and Environmental engineering 2024年 9卷

作者： Gayatri, Rianyza Fizal, Ahmad Noor Syimir Yuliwati, Erna Zailani, Muhamad Zulhilmi Jaafar, Juhana Hossain, Md Sohrab Zulkifli, Muzafar Taweepreda, Wirach Ahmad Yahaya, Ahmad Naim Polymer Science Program Division of Physical Science Faculty of Science Prince of Songkla University Hat-Yai Songkhla 90110 Thailand Universiti Kuala Lumpur Malaysian Institute of Chemical and Bioengineering Technology Alor Gajah Melaka 78000 Malaysia Centre for Sustainability of Ecosystem & Earth Resources (Pusat ALAM) Universiti Malaysia Pahang Lebuh Persiaran Tun Khalil Yaakob Pahang Gambang 26300 Malaysia Program Study of Chemical Engineering Faculty of Engineering Universitas Muhammadiyah Palembang Jalan A.Yani 13 Ulu Kota Palembang 30263 Indonesia Advanced Membrane Technology Research Centre (AMTEC) Faculty of Chemical and Energy Engineering Universiti Teknologi Malaysia Johor Skudai 81310 Malaysia HICoE-Centre for Biofuel and Biochemical Research Institute of Self-Sustainable Building Department of Fundamental and Applied Sciences Universiti Teknologi PETRONAS Perak Darul Ridzuan Seri Iskandar 32610 Malaysia Green Chemistry and Sustainability Cluster Universiti Kuala Lumpur Branch Campus Malaysian Institute of Chemical and BioEngineering Technology Alor Gajah Melaka 78000 Malaysia

In the present study, the polyvinylidene fluoride (PVDF) was incorporated with polyvinylpyrrolidone (PVP) and titanium dioxide (TiO2) nanoparticles to prepare PVDF-TiO2-PVP composite membrane for Bovine Serum Albumin ... 详细信息

In the present study, the polyvinylidene fluoride (PVDF) was incorporated with polyvinylpyrrolidone (PVP) and titanium dioxide (TiO₂) nanoparticles to prepare PVDF-TiO₂-PVP composite membrane for Bovine Serum Albumin (BSA) rejection from protein contaminated wastewater. The preparation of PVDF-TiO₂-PVP composite membrane was conducted by a non-solvent phase inversion (NIPS) process with varying PVDF weight percentages ranging from 16 to 19 wt%. The polymer concentration plays a critical role in the formation of composite membranes that is commonly overlooked. The primary goal of this study is to examine how the concentration of polymers affects the process of membrane creation, the ensuing structure, and the properties of these membranes. Presently, there is a restricted comprehension concerning the impact of PVDF polymer concentration in the fabrication of membranes using the NIPS approach, particularly for PVDF-TiO₂-PVP composite membranes. FE-SEM analysis revealed the lowest skin layer thickness and the number of macro-void formations in a PVDF composite membrane were at 16 wt% PVDF, compared to composite membranes over higher PVDF concentrations from 17 to 19 wt%. There were only slight variations in the percentages of individual elements across all PVDF-TiO₂-PVP membranes, yet the values were identical for C, O, F, and Ti. The viscosity was lowest at 16 wt percent PVDF (576.5 MPa s) and greatest at 19 wt percent PVDF (2054.3 MPa s). It showed that 19%wt PVDF viscosity increased fourfold higher than 16%wt. As the concentration of PVDF was increased, a related decrease in the surface porosity of the membrane was observed. The highest hydrophobicity with the contact angle of 79.62° of the composite membranes were detected at 19 wt% of PVDF loading. The maximum water flux (265.43 L/m²h) and BSA flux (250.31 L/m²h) were obtained at 19 wt% of PVDF loading. The lowest PVDF concentration of 16

关键词： Bovine serum albumin rejection Composite membrane Flat sheet Membrane separation Polymeric composite

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Pioneering bone regeneration: A review of cutting-edge scaffolds in tissue engineering

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Bioprinting 2024年 43卷

作者： Alex, Y. Vincent, Sumi Divakaran, Nidhin Uthappa, U.T. Srinivasan, Parthasarathy Mubarak, Suhail Al-Harthi, Mamdouh Ahmed Dhamodharan, Duraisami School for Advanced Research in Petrochemicals: Laboratory for Advanced Research in Polymeric Materials (LARPM) Central Institute of Petrochemicals Engineering and Technology (CIPET) Bhubaneswar 751024 India Mechanical Engineering Program Physical Sciences and Engineering Division King Abdullah University of Science and Technology (KAUST) Thuwal 23955-6900 Saudi Arabia Mechanics of Composites for Energy and Mobility Laboratory King Abdullah University of Science and Technology (KAUST) Thuwal 23955-6900 Saudi Arabia College of Chemistry and Environmental Engineering Shenzhen University Shenzhen 518055 China Department of Electronics and Communication Engineering Amrita School of Engineering Amrita Vishwa Vidyapeetham Tamil Nadu Chennai 601103 India Research Institute of Humanities and Social Sciences University of Sharjah Sharjah 27272 United Arab Emirates Interdisciplinary Research Center for Refining and Advanced Chemicals King Fahd University of Petroleum and Minerals Dhahran 31261 Saudi Arabia Department of Chemical Engineering King Fahd University of Petroleum & Minerals Dhahran Saudi Arabia

Bone tissue engineering (BTE) is aims to develop advanced strategies to regenerate damaged or diseased bone, through the integration of principles from cellular biology, biomaterials science, and engineering. The vital aspect of these studies includes the design and fabrication of scaffolds that support cell adhesion, proliferation, and differentiation, ultimately promoting the formation of new bone tissue. Recent developments in scaffold materials have focused on organic, inorganic, and composite biomaterials. Each of these showcasing unique and distinct advantages in terms of biocompatibility, biodegradability, and mechanical strength. Polymers, such as poly (lactic-co-glycolic acid) (PLGA), provide flexibility and degradation profiles, which are conducive to tissue integration. While ceramics, including hydroxyapatite (HA) and β-tricalcium phosphate (β-TCP), offer mechanical properties similar to native bone. The fusion of organic and inorganic components in composites has yielded scaffolds with enhanced functionality, such as improved osteo-conductivity and controlled degradation rates. Advanced fabrication techniques, particularly electrospinning and 3D printing, have revolutionized scaffold design by enabling precise control over pore size, porosity, and surface architecture, critical parameters for mimicking the extracellular matrix (ECM) of bone. These structural characteristics directly influence cellular behaviors such as migration, proliferation, and differentiation, which are crucial for successful bone regeneration. This review critically evaluates the recent advances in biomaterials for scaffold fabrication, with a focus on optimizing the interplay between material properties and scaffold architecture to improve therapeutic outcomes in bone regeneration. The findings underscore the importance of material selection and scaffold design in BTE and provide actionable insights for both researchers and clinicians in the development of next-generation scaffol

关键词： Biomaterials Bone scaffold design Ideal scaffold Polymer Scaffold Tissue engineering

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Cover Feature: Mechanistic Insight into Heteroatom Removal from Vacuum Gas Oil Blended with PMMA or PET Waste (ChemSusChem 15/2024)

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ChemSusChem 2024年第15期17卷

作者： Naydu Zambrano David Trueba Idoia Hita Roberto Palos Josune Azkoiti Alazne Gutiérrez Pedro Castaño Multiscale Reaction Engineering KAUST Catalysis Center (KCC) King Abdullah University of Science and Technology (KAUST) Thuwal 23955-6900 Saudi Arabia Department of Chemical Engineering University of the Basque Country UPV/EHU PO Box 644 48080 Bilbao Spain Department of Chemical and Environmental Engineering University of the Basque Country UPV/EHU Plaza Ingeniero Torres Quevedo 1 48013 Bilbao Spain Chemical Engineering Program Physical Science and Engineering (PSE) Division King Abdullah University of Science and Technology

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Evaluating the influence of functional unit on life cycle assessment (LCA) reliability of concrete

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Materials Today: Proceedings 2024年

作者： Glenda Terán-Cuadrado Sami Sbahieh Furqan Tahir Anissa Nurdiawati Mohammed A. Almarshoud Sami G. Al-Ghamdi Chemical Engineering Program Physical Sciences and Engineering King Abdullah University of Science and Technology (KAUST) Thuwal 23955-6900 Saudi Arabia KAUST Climate and Livability Initiative King Abdullah University of Science and Technology (KAUST) Thuwal 23955-6900 Saudi Arabia Division of Sustainable Development College of Science and Engineering Hamad Bin Khalifa University Doha 34110 Qatar Environmental Science and Engineering Program Biological and Environmental Science and Engineering Division King Abdullah University of Science and Technology (KAUST) Thuwal 23955-6900 Saudi Arabia Civil and Environmental Engineering Department College of Engineering University of Jeddah (UJ) Jeddah 23890-2871 Saudi Arabia

The linear lifecycle of concrete, from production through usage to disposal, highlights its status as one of the most carbon-, energy-, and resource-intensive processes in the industry. The development of life cycle assessment (LCA) models to quantify concrete’s embodied and buildings’ operational emissions is strongly influenced by the selection of the functional unit (FU) since it dictates the magnitude and significance of the environmental burdens from concrete and buildings' life span. The chosen FU should comprehensively capture the concrete's functionalities and construction parameters. Nonetheless, establishing a FU that encompasses spatial, temporal, and intensity aspects of cement/concrete and its applications remains a significant limitation in the practice of current LCA models. This study analyzed the FU influence on the environmental footprint of concrete samples with specific compressive strengths (material level) via LCA. The LCA was conducted in OneClick LCA using the environmental product declaration (EPD) provided by the software for each ready-mix concrete sample. From the LCA results, the C 30/37 concrete mix (lowest compressive strength) exhibited the lowest carbon footprint for all the environmental indicators when a volume-based FU was considered. In contrast, the results were more favorable for the C 65/70 concrete specimen when the compressive strength (28 curing days) was chosen because less cement is needed to achieve one MPa of strength. This behavior was also observed in the modeling of a column in a building, where the mixture with the highest compressive strength (C 65/70) showed the lowest environmental impact for all the indicators. However, this assessment does not represent the actual building system's footprint. Thus, regionally specific functional units need to be established, considering not just concrete functionalities but also national regulations, stakeholder needs, and local resource availability.

关键词： Buildings Concrete Functional unit Embodied carbon emissions LEED Life cycle assessment (LCA)

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Experimental implementation of an efficient test of quantumness

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physical Review A 2024年第1期109卷 012610-012610页

作者： Laura Lewis Daiwei Zhu Alexandru Gheorghiu Crystal Noel Or Katz Bahaa Harraz Qingfeng Wang Andrew Risinger Lei Feng Debopriyo Biswas Laird Egan Thomas Vidick Marko Cetina Christopher Monroe Institute for Quantum Information and Matter and Department of Computing and Mathematical Sciences California Institute of Technology Pasadena California 91125 USA Division of Physics Mathematics and Astronomy California Institute of Technology Pasadena California 91125 USA Joint Quantum Institute Departments of Physics and Electrical and Computer Engineering University of Maryland College Park Maryland 20742 USA Joint Center for Quantum Information and Computer Science NIST/University of Maryland College Park Maryland 20742 USA IonQ Inc. College Park Maryland 20740 USA Departments of Electrical and Computer Engineering University of Maryland College Park Maryland 20742 USA Institute for Theoretical Studies ETH Zürich Zürich CH 8001 Switzerland Duke Quantum Center and Department of Physics Duke University Durham North Carolina 27708 USA Department of Electrical and Computer Engineering Duke University Durham North Carolina 27708 USA Chemical Physics Program and Institute for Physical Science and Technology University of Maryland College Park Maryland 20742 USA

A test of quantumness is a protocol where a classical user issues challenges to a quantum device to determine if it exhibits nonclassical behavior, under certain cryptographic assumptions. Recent attempts to implement such tests on current quantum computers rely on either interactive challenges with efficient verification or noninteractive challenges with inefficient (exponential time) verification. In this paper, we execute an efficient noninteractive test of quantumness on an ion-trap quantum computer. Our results significantly exceed the bound for a classical device's success.

关键词： Quantum cryptography Quantum information with trapped ions Quantum protocols Quantum verification

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