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arXiv 2024年

作者： John, Richard Herron, Lukas Tiwary, Pratyush Department of Physics Institute for Physical Science and Technology University of Maryland College ParkMD20742 United States Biophysics Program Institute for Physical Science and Technology University of Maryland College ParkMD20742 United States University of Maryland Institute for Health Computing Bethesda20852 United States Department of Chemistry and Biochemistry Institute for Physical Science and Technology University of Maryland College ParkMD20742 United States

Generative artificial intelligence is now a widely used tool in molecular science. Despite the popularity of probabilistic generative models, numerical experiments benchmarking their performance on molecular data are lacking. In this work, we introduce and explain several classes of generative models, broadly sorted into two categories: flow-based models and diffusion models. We select three representative models: Neural Spline Flows, Conditional Flow Matching, and Denoising Diffusion Probabilistic Models, and examine their accuracy, computational cost, and generation speed across datasets with tunable dimensionality, complexity, and modal asymmetry. Our findings are varied, with no one framework being the best for all purposes. In a nutshell, (i) Neural Spline Flows do best at capturing mode asymmetry present in low-dimensional data, (ii) Conditional Flow Matching outperforms other models for high-dimensional data with low complexity, and (iii) Denoising Diffusion Probabilistic Models appears the best for low-dimensional data with high complexity. Our datasets include a Gaussian mixture model and the dihedral torsion angle distribution of the Aib9 peptide, generated via a molecular dynamics simulation. We hope our taxonomy of probabilistic generative frameworks and numerical results may guide model selection for a wide range of molecular tasks. © 2024, CC BY.

关键词： Molecular docking

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Spectral Properties of Aluminum Phthalocyanine Immobilized on Silver Nanowire Substrates

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Bulletin of the Russian Academy of sciences: physics 2022年第12期86卷 1478-1482页

作者： Kitushina, E.V. Kozhina, E.P. Piryazev, A.A. Bedin, S.A. Lobanov, A.V. Moscow Pedagogical State University Moscow119991 Russia Emanuel Institute of Biochemical Physics Russian Academy of Sciences Moscow119334 Russia Lebedev Physical Institute Russian Academy of Sciences Moscow119991 Russia Sirius University of Science and Technology Scientific Center for Genetics and Life Sciences Sirius Federal Territory 354340 Russia Institute of Problems of Chemical Physics Russian Academy of Sciences Chernogolovka142432 Russia

Abstract: Raman spectroscopy is used to study aluminum phthalocyanine immobilized on the surfaces of silver nanowires. There is a redistribution of intensity upon exposure to low- and high-power laser radiation, testifying to the excitation of different vibrational modes. The promise of studying the spectral properties of hybrid structures based on phthalocyanines is shown. © 2022, Allerton Press, Inc.

关键词： Laser excitation

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Quantifying the relevance of long-range forces for crystal nucleation in water

arXiv

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arXiv 2023年

作者： Zhao, Renjie Zou, Ziyue Weeks, John D. Tiwary, Pratyush Chemical Physics Program Institute for Physical Science and Technology University of Maryland College Park20742 United States Department of Chemistry and Biochemistry University of Maryland College Park20742 United States Institute for Physical Science and Technology Department of Chemistry and Biochemistry University of Maryland College Park20742 United States

Understanding nucleation from aqueous solutions is of fundamental importance in a multitude of fields, ranging from materials science to biophysics. The complex solvent-mediated interactions in aqueous solutions hamper the development of a simple physical picture elucidating the roles of different interactions in nucleation processes. In this work we make use of three complementary techniques to disentangle the role played by short and long-range interactions in solvent mediated nucleation. Specifically, the first approach we utilize is the local molecular field (LMF) theory to renormalize long-range Coulomb electrostatics. Secondly, we use well-tempered metadynamics to speed up rare events governed by short-range interactions. Thirdly, deep learning-based State Predictive Information Bottleneck approach is employed in analyzing the reaction coordinate of the nucleation processes obtained from LMF treatment coupled with well-tempered metadynamics. We find that the two-step nucleation mechanism can largely be captured by the short-range interactions, while the long-range interactions further contribute to the stability of the primary crystal state at ambient conditions. Furthermore, by analyzing the reaction coordinate obtained from combined LMF-metadynamics treatment, we discern the fluctuations on different time scales, highlighting the need for long-range interactions when accounting for metastability. Copyright © 2023, The Authors. All rights reserved.

关键词： Nucleation

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Combined effects of interface modification and micro-filler reinforcements on the thermal and tribological performances of fabric composites

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Friction 2021年第5期9卷 1110-1126页

作者： Junya YUAN Zhaozhu ZHANG Mingming YANG Xin ZHAO Liangfei WU Peilong LI Wei JIANG Xuehu MEN Weimin LIU State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou 730000China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China School of Physical Science and Technology Lanzhou UniversityLanzhou 730000China

The high specific‐strength of glass fibers and exceptional self‐lubrication of polytetrafluoroethylene(PTFE)fibers promote the potential application of hybrid PTFE/glass fabric composites in the tribological field,but their weak interfacial adhesion and inferior thermal properties significantly inhibit their tribological performance and ***,a hybrid of polydopamine/silicon carbide/polyethyleneimine(PDA/SiC/PEI)functional coating was co‐deposited onto the hybrid PTFE/glass fabric surface through a one‐step impregnation method,leading to increased surface roughness and abundant amine *** and peeling tests showed that this functional coating offered 47.8%enhancement in the fabric/matrix interfacial adhesion without compromising the strength of the pristine ***,the additional incorporation of WS_(2),and aluminum nitride(AlN)micro‐fillers contributed to the development of a high‐quality tribofilm and improved the thermal properties of fabric *** results of wear tests proved that the hybrid‐fabric composites,after the introduction of functional coating and micro‐fillers,exhibited outstanding tribological performance,which was attributed to the superior interfacial adhesion as well as the synergistic enhancement effects between WS2 and AlN micro‐fillers.

关键词： fabric polymer composites synergistic effect friction and wear

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Formation of Oxidative and Cytotoxic Products of Tocopherols and Their Adsorption Onto the Surface of French Fries During Frying with Rapeseed Oil

SSRN

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SSRN 2024年

作者： Kreps, František Krepsová, Zuzana Dubaj, Tibor Institute of Food Science and Nutrition Faculty of Chemical and Food Technology Slovak University of Technology in Bratislava Radlinského 9 BratislavaSK-812 37 Slovakia Institute of Physical Chemistry and Chemical Physics Faculty of Chemical and Food Technology Slovak University of Technology in Bratislava Radlinského 9 BratislavaSK-812 37 Slovakia

The article focuses on the influence of deep frying, pan frying with rapeseed oil on degradation of tocopherols and formation their primary degradation products, which is absorb on the surface of French fries. Rapeseed oil was a good source of gamma-tocopherol, 244 mg/kg, which oxidized into gamma-tocopheryl quinone during frying (180°C). It has cytotoxic effect, and long-term exposure may lead to DNA alterations. Gamma-tocopheryl quinone was formed 1.2 times faster than alpha-tocopheryl quinone during pan-frying with French fries. As a result of hydrolytic reactions, French fries caused a 1.3-fold increase in the rate of tocopherol degradations compared to heating with pure oil. It was not previously known that, regardless of the type of frying, the cytotoxic gamma-tocopheryl quinone (26.8 mg/kg per pan) dominates on the surface of French fries. Its content is 1.5 times higher than that of alpha-tocopheryl quinone (17.5 mg/kg per pan). © 2024, The Authors. All rights reserved.

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2022 roadmap on hydrogen energy from production to utilizations

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Rare Metals 2022年第10期41卷 3251-3267页

作者： Zheng-Xuan Yang Xiu-Gang Li Qi-Lu Yao Zhang-Hui Lu Ning Zhang Jun Xia Kai Yang Yu-Qing Wang Kan Zhang Hai-Zhen Liu Liu-Ting Zhang Huai-Jun Lin Qing-Jun Zhou Fang Wang Zhi-Ming Yu Jian-Min Ma School of Physics and Electronics Hunan UniversityChangsha410082China College of Material and Chemical Engineering Tongren UniversityTongren554300China Key Laboratory of Functional Small Molecules for Ministry of Education College of Chemistry and Chemical EngineeringJiangxi Normal UniversityNanchang330022China School of Materials Science and Engineering Central South UniversityChangsha410083China School of Chemistry and Chemical Engineering Jiangxi University of Science and TechnologyGanzhou341000China School of Materials Science and Engineering Nanjing University of Science and TechnologyNanjing210094China Guangxi Novel Battery Materials Research Center of Engineering Technology Guangxi Key Laboratory of Processing for Non-Ferrous Metallic and Featured MaterialsGuangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related TechnologySchool of Physical Science and TechnologyGuangxi UniversityNanning530004China School of Energy and Power Jiangsu University of Science and TechnologyZhenjiang212003China Institute of Advanced Wear and Corrosion Resistance and Functional Materials Jinan UniversityGuangzhou510632China College of Science University of Shanghai for Science and TechnologyShanghai200093China School of Materials Science and Engineering Changchun University of Science and TechnologyChangchun130022China School of Materials and Energy University of Electronic Science and Technology of ChinaChengdu611731China

Hydrogen has been always the hot topic,which drives a lot of researchers to study and explore hydrogenrelated projects and *** first subfield is hydrogen production with green and cost-effective *** methods have been intensively used for high-efficient hydrogen production,i.e.,catalytic chemical hydrogen generation,electrocatalytic hydrogen evolution,photocatalytic hydrogen evolution,photo-electrocatalytic hydrogen *** of them are driven by various ***,the hydrogen storage is also an important question,which is also a present research hot topic,although the history is long with several *** fuel cells have also obtained great attention due to the zero *** related research mainly focuses on the cell systems and electrocatalysts *** this background,we invite some excellent research groups to write this progress on hydrogen from production to ***,we believe that this roadmap on hydrogen can give some useful guidance in future research.

关键词： Hydrogen Hydrogen production Hydrogen generation Hydrogen evolution Hydrogen storage Fuel cells

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Ever more Optimized Simulations of Fermionic Systems on a Quantum Computer 23

Ever more Optimized Simulations of Fermionic Systems on a Qu...

引用

Proceedings of the 60th Annual ACM/IEEE Design Automation Conference

作者： Qingfeng Wang Ze-Pei Cian Ming Li Igor L. Markov Yunseong Nam Chemical Physics Program and Institute for Physical Science and Technology University of Maryland College Park Maryland USA Joint Quantum Institute University of Maryland College Park Maryland USA Atom Computing Inc. Berkeley California USA Nova Ukraine Stanford CA Department of Physics University of Maryland College Park Maryland USA

ISBN: (纸本)9798350323481

Despite using a novel model of computation, quantum computers break down programs into elementary gates. Among such gates, entangling gates are the most expensive. In the context of fermionic simulations, we develop a suite of compilation and optimization techniques that massively reduce the entangling-gate counts. We exploit the well-studied non-quantum optimization algorithms to achieve up to 24% savings over the state of the art for several small-molecule simulations, with no loss of accuracy or hidden costs. Our methodologies straightforwardly generalize to wider classes of near-term simulations of the ground state of a fermionic system or real-time simulations probing dynamical properties of a fermionic system.

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Electrolyte design for rechargeable anion shuttle batteries

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escience 2022年第6期2卷 573-590页

作者： Yao Wang Xu Yang Zhijia Zhang Xia Hu Yuefeng Meng Xia Wang Dong Zhou Hao Liu Baohua Li Guoxiu Wang Tsinghua Shenzhen International Graduate School Tsinghua UniversityShenzhen 518055China Centre for Clean Energy Technology School of Mathematical and Physical SciencesFaculty of ScienceUniversity of Technology SydneySydneyNSW 2007Australia Max-Planck-Institute for Chemical Physics of Solids Topological Catalysis GroupNöthnitzer Straße 4001187 DresdenGermany

As an emerging new type of battery chemistry,the anion shuttle battery(ASB),based on the shuttling and storage of anions,is considered a sustainable alternative to gigawatt-scale energy storage due to the associated resource abundance,low cost,high safety,and high energy *** significant progress has been achieved,practical applications of ASBs are still hindered by tough challenges,such as short lifetime,limited reversible capacity,and low Coulombic ***,it is very necessary to design and explore new electrolyte systems with high electrochemical/chemical stability,sufficient compatibility towards electrodes,and excellent kinetics/reversibility for anion electrochemical ***,we review the recent achievements and main challenges in developing electrolytes for ASBs,which include solid,non-aqueous,and aqueous *** mainly focus on the unique properties and basic principles of designing these electrolytes,and their various performance *** on design strategies for ASB electrolytes are also presented,which could facilitate the development of advanced ASBs for grid-scale energy storage.

关键词： Anion shuttle batteries Electrolytes Electrochemical stability Interfacial compatibility Grid-scale energy storage

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Z-Laminating Assembly of Graphene Nanoflakes for Super-Strong Membranes and Functional Coatings

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ACS Applied Nano Materials 2024年第13期7卷 14957-14963页

作者： Santos, Ian Daniell Tjarks, Patrick Muthu, Jeyavelan Lin, You-Chen Yen, Zhi-Long Chand, Pradyumna Kumar Raman, Radha Nguyen, Dinh Tuan Rouhani, Mehdi Jeng, Yeau-Ren Hsieh, Ya-Ping Hofmann, Mario Department of Physics National Taiwan University Taipei 106 Taiwan Nano Science and Technology Program Taiwan International Graduate Program Academia Sinica and National Taiwan University Taipei 106 Taiwan J. Heyrovsky Institute of Physical Chemistry of the Czech Academy of Sciences Prague 18200 Czech Republic Institute of Atomic and Molecular Sciences Academia Sinica Taipei 106 Taiwan Department of Chemistry National Taiwan University Taipei 106 Taiwan Department of Physics National Central University Taoyuan 320 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica and National Central University Taipei 106 Taiwan Department of Biomedical Engineering National Cheng Kung University 1 University Road Tainan 70101 Taiwan Department of Materials Science and Engineering National Cheng Kung University Tainan 70101 Taiwan Academy of Innovative Semiconductor and Sustainable Manufacturing National Cheng-Kung University (NCKU) Tainan 70101 Taiwan

We demonstrate the strengthening of graphene, an atomically thin carbon allotrope, by out-of-plane folding. Through lateral confinement of graphene at the water-air interface, nanoscale buckling was induced in suspended flakes, leading to an unexpected folding transition beyond a critical surface pressure. The emergence of folding was confirmed by in situ Brewster angle reflectivity and ex situ microscopy, showing a unique “z-laminated” nanostructure. Molecular dynamics simulations indicate that z-lamination yields an enhanced adhesion between neighboring flakes compared to lateral sliding, which was confirmed by a surface pressure hysteresis during the folding process. Mechanical testing reveals superior Young’s modulus and yield strength when compared to conventional graphene assemblies and even compared to composites. We demonstrate the potential of the z-lamination approach for applications in graphene-based structural materials, tribological layers, and functional electrochemical coatings. Finally, the complete recyclability of z-laminated graphene opens up new routes toward sustainable nanostructured materials. © 2024 The Authors. Published by American chemical Society

关键词： 2D materials composites laminated graphene membranes recyclable

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Versatile Inorganic Oligomer-based Photochromic Spiropyrane Gels

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Chinese Journal of Structural Chemistry 2022年第5期41卷 37-47页

作者： Jiajia Song Wei Duan Yun Chen Xiangyang Liu State Key Laboratory of Chemo/Biosensing and Chemometrics College of Chemistry and Chemical EngineeringHunan UniversityChangsha 410082China College of Ocean and Earth Sciences College of MaterialsCollege of Physical Science and TechnologyState Key Laboratory of Marine Environmental Science(MEL)Research Institute for Biomimetics and Soft MatterXiamen UniversityXiamen 361005China Department of Physics National University of Singapore2 Science Drive 3Singapore 117542Singapore

Here we report an example of a general strategy for the immobilization of various different photochromic spiropyran molecules on eco-friendly cheap *** spiropyrans are encapsulated in calcium salt oligomers-based gels by centrifugation,forming an inorganic oligomer-based gelatinous photoswitchable hybrid ***^(2+)is also used to regulate the optical properties of spiropyrans through *** oligomer-based gel can not only provide the space required for photoisomerization,but also reduce the interference of the surrounding environment on the photochromic ***,a practical paper-based and colloidal flexible substrate platform is constructed for the removal and naked-eye detection of liquid and gaseous hydrazine at room temperature based on the reactivity of the formyl group on spiro-pyrans loaded in Ca3(PO4)2 *** general strategy can be used for other inorganic oligomer-based molecular switches and sensing systems.

关键词： inorganic oligomer photochromic gels naked-eye detection of hydrazine

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