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AI for organic and polymer synthesis

science China Chemistry 2024年第8期67卷 2461-2496页

作者： Xin Hong Qi Yang Kuangbiao Liao Jianfeng Pei Mao Chen Fanyang Mo Hua Lu Wen-Bin Zhang Haisen Zhou Jiaxiao Chen Lebin Su Shuo-Qing Zhang Siyuan Liu Xu Huang Yi-Zhou Sun Yuxiang Wang Zexi Zhang Zhunzhun Yu Sanzhong Luo Xue-Feng Fu Shu-Li You Center of Chemistry for Frontier Technologies Department of ChemistryZhejiang UniversityHangzhou 310027China Center of Basic Molecular Science Department of ChemistryTsinghua UniversityBeijing 100084China Guangzhou National Laboratory Guangzhou 510005China Center for Quantitative Biology Academy for Advanced Interdisciplinary StudiesPeking UniversityBeijing 100871China State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular ScienceFudan UniversityShanghai 200433China School of Materials Science and Engineering Peking UniversityBeijing 100871China Beijing National Laboratory for Molecular Sciences Center for Soft Matter Science and EngineeringKey Laboratory of Polymer Chemistry and Physics of Ministry of EducationCollege of Chemistry and Molecular EngineeringPeking UniversityBeijing 100871China AI for Science(AI4S)-Preferred Program Shenzhen Graduate SchoolPeking UniversityShenzhen 518055China State Key Laboratory of Chemical Biology Shanghai Institute of Organic ChemistryUniversity of Chinese Academy of SciencesChinese Academy of SciencesShanghai 200032China Department of Chemical Sciences National Natural Science Foundation of ChinaBeijing 100085China State Key Laboratory of Organometallic Chemistry Shanghai Institute of Organic ChemistryChinese Academy of SciencesShanghai 200032China

Recent years have witnessed the transformative impact from the integration of artificial intelligence with organic and polymer synthesis. This synergy offers innovative and intelligent solutions to a range of classic problems in synthetic chemistry. These exciting advancements include the prediction of molecular property, multi-step retrosynthetic pathway planning, elucidation of the structure-performance relationship of single-step transformation, establishment of the quantitative linkage between polymer structures and their functions, design and optimization of polymerization process, prediction of the structure and sequence of biological macromolecules, as well as automated and intelligent synthesis platforms. Chemists can now explore synthetic chemistry with unprecedented precision and efficiency, creating novel reactions, catalysts, and polymer materials under the datadriven paradigm. Despite these thrilling developments, the field of artificial intelligence(AI) synthetic chemistry is still in its infancy, facing challenges and limitations in terms of data openness, model interpretability, as well as software and hardware support. This review aims to provide an overview of the current progress, key challenges, and future development suggestions in the interdisciplinary field between AI and synthetic chemistry. It is hoped that this overview will offer readers a comprehensive understanding of this emerging field, inspiring and promoting further scientific research and development.

关键词： organic synthesis polymer synthesis machine learning prediction chemical database automated synthesis

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Morphology-controlled synthesis of multi-metal-based spinel oxide nanocatalysts and their performance for oxygen reduction

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Electron 2024年第3期2卷 13-19页

作者： Can Li Jinfong Pan Xiaobo Chen Lihua Zhang Anna Dennett Prabhu Bharathan Douglas Lee Guangwen Zhou Jiye Fang Department of Chemistry State University of New York at BinghamtonBinghamtonNew YorkUSA Materials Science and Engineering Program State University of New York at BinghamtonBinghamtonNew YorkUSA Center for Functional Nanomaterials Brookhaven National LaboratoryUptonNew YorkUSA Department of Mechanical Engineering State University of New York at BinghamtonBinghamtonNew YorkUSA

We present a one-pot colloidal synthesis method for producing monodisperse multi-metal(Co,Mn,and Fe)spinel nanocrystals(NCs),including nanocubes,nano-octahedra,and concave *** study explores the mechanism of morphology control,showcasing the pivotal roles of metal precursors and capping ligands in determining the exposed crystal planes on the NC *** cubic spinel NCs,terminated with exclusive{100}-facets,demonstrate superior electrocatalytic activity for the oxygen reduction reaction(ORR)in alkaline media compared to their octahedral and concave cubic ***,at 0.85 V,(CoMn)Fe_(2)O_(4) spinel oxide nanocubes achieve a high mass activity of 23.9 A/g and exhibit excellent stability,highlighting the promising ORR performance associated with{100}-facets of multi-metal spinel oxides over other low-index and high-index *** by exploring the correlation between ORR performance and surface atom arrangement(active sites),surface element composition,as well as other factors,this study introduces a prospective approach for shapecontrolled synthesis of advanced spinel oxide *** underscores the significance of catalyst shape control and suggests potential applications as nonprecious metal ORR electrocatalysts.

关键词： alkaline media morphology control multi-metal spinel catalyst nanocrystals oxygen reduction

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Field-driven cluster formation in two-dimensional colloidal binary mixtures

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Physical Review E 2023年第4期107卷 044605-044605页

作者： Dingwen Qian Monica Olvera de la Cruz Applied Physics Program Department of Materials Science and Engineering Department of Chemistry and Department of Physic and Astronomy Northwestern University Evanston Illinois 60208 USA

We study size- and charge-asymmetric oppositely charged colloids driven by an external electric field. The large particles are connected by harmonic springs, forming a hexagonal-lattice network, while the small particles are free of bonds and exhibit fluidlike motion. We show that this model exhibits a cluster formation pattern when the external driving force exceeds a critical value. The clustering is accompanied with stable wave packets in vibrational motions of the large particles.

关键词： Transport phenomena Charged colloids

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Characterizations of Ni-loaded lignite char catalysts and their performance enhancements to catalytic steam gasification of coal

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Journal of the Energy Institute 2022年 105卷 53-71页

作者： Tipo, Ronnachai Tippayawong, Nakorn Chaichana, Chatchawan Chimupala, Yothin Chaiklangmuang, Suparin Graduate Program in Industrial Chemistry Faculty of Science Chiang Mai University Chiang Mai50200 Thailand Department of Industrial Chemistry Faculty of Science Chiang Mai University Chiang Mai50200 Thailand Department of Mechanical Engineering Faculty of Engineering Chiang Mai University Chiang50200 Thailand Center of Excellence in Materials Science and Technology Faculty of Science Chiang Mai University Chiang Mai50200 Thailand Materials Science Research Center Faculty of Science Chiang Mai University Chiang Mai50200 Thailand

Catalyst characteristics such as specific surface area, porosity and active site play an essential role in catalyst design. Understanding of the characteristic functions in controlling catalyst activity is necessary for considering the catalyst application, especially the Ni-loaded lignite char catalyst, employed in catalytic steam gasification. In this work, the unmodified and five modified catalysts were used to study the effect of catalyst characteristics on their performance for catalytic steam gasification of coal in the two-stage fixed-bed reactor. The findings indicated that the fresh acid modified catalysts increased specific surface area and micropore formation, including the smaller Ni metal crystallite size, the decreasing of Ni metal nanoparticle size and the well-dispersed of Ni metal nanoparticles. Meanwhile, the fresh modified catalysts by the alkali and the combined alkali-acid treatments promoted mesopore formation. Enhancing catalytic steam gasification of coal, it was found that the mesoporosity of catalyst was the considerable initial characteristic for controlling the catalyst activity. The total gas yields of the mesoporous catalysts were in the range of 50.65–77.70 mmol/gVM,feed, while the total gas yields of the microporous catalysts were 43.82–55.34 mmol/gVM,feed. After catalyst testings, the specific surface areas and number of mesopores in the spent catalysts were increased by steam. Remarkably, these changing pore sizes affected the transformations of the isotherms (type I + II to type II) and the hysteresis loops (type H4 to type H3). Also, steam influenced the conversion of Ni metals to NiO, Ni(OH)2 and Ni2O3. For thermal property, all spent catalysts had high thermal stability. The modified catalysts could decrease carbon deposition more than the unmodified catalyst, which was an upside for catalyst reusability. © 2022 Energy Institute

关键词： Catalyst activity

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Growth of CySi1-x-ySnx Alloys for Low-Cost High-Efficiency Multi-Junction Solar Cells

Growth of CySi1-x-ySnx Alloys for Low-Cost High-Efficiency M...

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IEEE Conference Photovoltaic Specialists (PVSC)

作者： Seyedeh Fahimeh Banihashemian Mohammad Mahmoudi Aboozar Mosleh Hameed A. Naseem Department of Electrical Engineering University of Arkansas Fayetteville AR USA Materials Science & Engineering Program University of Arkansas Fayetteville AR USA

ISBN: (数字)9781665464260

ISBN: (纸本)9781665475822

The future demand for high efficiency solar cell necessitates a breakthrough in development of multi-junction cells. Presently, single junction solar cells dominate the market due to the high production expenses associated with multi-junction variants. This study demonstrates growth and characterization of a new ternary material system of CSiSn that holds promise for fabricating high-efficiency multi-junction solar cells on a Si substrate.

关键词： Photovoltaic systems Tensile strain Photovoltaic cells Optical device fabrication Metals Production Silicon Optical materials Optical films Substrates

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Ultrathin carbon biphenylene network as an anisotropic thermoelectric material with high temperature stability under mechanical strain

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Physical Review materials 2025年第2期9卷 024003-024003页

作者： Gözde Özbal Sargin Salih Demirci Kai Gong V. Ongun Özçelik Faculty of Engineering and Natural Sciences Sabanci University Istanbul 34956 Turkey Materials Science and Nano Engineering Program Sabanci University Istanbul 34956 Turkey Department of Physics Kirikkale University Kirikkale 71450 Turkey Department of Civil and Environmental Engineering Rice University Texas 77005 USA

Carbon biphenylene network (C-BPN), which is an ultrathin material consisting of carbon atoms arranged in square-hexagonal-octagonal (4-6-8) periodic rings, has intriguing properties for nano-scale device design due to its unique crystal structure. Here, using the Landauer formalism in combination with first-principles calculations, we show that C-BPN is a highly stable thermoelectric material at elevated temperatures under mechanical strain, where its thermoelectric efficiency can be anisotropically engineered. Transport calculations reveal that C-BPN's transmission spectrum has significant degrees of directional anisotropy and it undergoes a metal-insulator transition under strain, which leads to an increase in its Seebeck coefficient. C-BPN's lattice thermal conductance can be selectively tuned up to 35% bidirectionally at room temperature by strain engineering. Enhancement in its power factor and the suppression of its lattice thermal conductance improves the p-type figure of merit up to 0.31 and 0.46 at 300 and 500 K, respectively. Our findings reveal that C-BPN has high potency to be used in thermoelectric nanodevices with selective anisotropic properties at elevated temperatures.

关键词： Metal insulator transition

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Selectivity of CO_(2)reduction reaction to CO on the graphitic edge active sites of Fe-single-atom and dual-atom catalysts:A combined DFT and microkinetic modeling

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Carbon Resources Conversion 2024年第1期7卷 21-31页

作者： Ahmad Nuruddin Adhitya Gandaryus Saputro Arifin Luthfi Maulana Febdian Rusydi Fiki Taufik Akbar Hadi Teguh Yudistira Hermawan Kresno Dipojono Advanced Functional Materials Research Group Faculty of Industrial TechnologyInstitut Teknologi BandungJl.Ganesha No.10Bandung 40132Indonesia Research Center for Nanosciences and Nanotechnology Institut Teknologi BandungJl.Ganesha No.10Bandung 40132Indonesia Research Center for Quantum Engineering Design Department of PhysicsFaculty of Science and TechnologyUniversitas AirlanggaSurabaya 60115Indonesia Theoretical High Energy Physics Research Division Faculty of Mathematics and Natural SciencesInstitut Teknologi BandungJl.Ganesha No.10Bandung 40132Indonesia Mechanical Engineering Study Program Institut Teknologi Sumatera(ITERA)South LampungLampungIndonesia Department of Materials Science and Engineering University of CaliforniaBerkeleyBerkeleyCA 94720United States

We study the carbon dioxide reduction reaction(CO_(2)RR)activity and selectivity of Fe single-atom catalyst(Fe-SAC)and Fe dual-atom catalyst(Fe-DAC)active sites at the interior of graphene and the edges of graphitic nanopore by using a combination of DFT calculations and microkinetic *** trend of limiting potentials for CO_(2)RR to produce CO can be described by using either the adsorption energy of COOH,CO,or their ***_(2)RR process with reasonable reaction rates can be achieved only on the active site configurations with weak tendencies toward CO *** efficiency of CO_(2)RR on a catalyst depends on its ability to suppress the parasitic hydrogen evolution reaction(HER),which is directly related to the behavior of H adsorption on the catalyst’s active *** find that the edges of the graphitic nanopore can act as potential adsorption sites for an H atom,and in some cases,the edge site can bind the H atom much stronger than the main Fe *** linear scaling between CO and H adsorptions is broken if this condition is *** condition also allows some edge active site configurations to have their CO_(2)RR limiting potential lower than the HER process favoring CO production over H2 production.

关键词： CO_(2)RR FexNy active site Fe-SAC Fe-DAC Graphitic edges DFT Microkinetic

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LIPSS formation on Ni surface using mixed near-infrared laser beam harmonics

LIPSS formation on Ni surface using mixed near-infrared lase...

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2023 Sharjah International Conference on Physics of Advanced materials, SICPAM 2023

作者： Khalil, Baha Alnaser, Ali S Materials Science and Engineering Program College of Arts and Sciences American University of Sharjah PO Box 26666 Sharjah United Arab Emirates Department of Physics American University of Sharjah PO Box 26666 Sharjah United Arab Emirates

Generation of laser-induced periodic surface structures (LIPSS) is investigated with femtosecond laser pulses with 1030nm wavelength and its second and its harmonics. The second (λ2ω = 515nm) and third harmonics (λ3ω = 343nm) beams in addition to their combination were utilized to control the period of the LIPSS on a Ni surface. The resulting periodicity of the formed structures was ∼0.42μm, 0.22μm, and 0.33μm respectively for the second harmonic beam, third harmonic beam, and their combination. This method demonstrates a direct way to control the periodicities on a metal target by employing an individual laser beam wavelength to induce a variable range of LIPSS periods. © Published under licence by IOP Publishing Ltd.

关键词： Infrared devices

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Weave-pattern-dependent fabric piezoelectric pressure sensors based on polyvinylidene fluoride nanofibers electrospun with 50 nozzles

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npj Flexible Electronics 2022年第1期6卷 699-707页

作者： Da Bin Kim Ju Han Sun Min Sung Min Seong Kim Bo Kyoung Choi Sung Jun Park Hyae Rim Hong Hong Je Choi Byeong Kon Kim Chung Hee Park Jong Hoo Paik Joon-Seok Lee Yong Soo Cho Department of Materials Science and Engineering Yonsei UniversitySeoul 03722Republic of Korea Department of Textile Engineering and Technology Yeungnam UniversityGyeongsan 38541Republic of Korea Deparment of Textile Merchandising and Fashion DesignSeoul National UniversitySeoul 08826Republic of Korea Samsung Electro-Mechanics Co.Ltd. Suwon 16674Republic of Korea Ceratorq Inc. Seoul 08511Republic of Korea Electronic Materials and Component Center Korea Institute of Ceramic Engineering and TechnologyJinju 52851Republic of Korea

Wearable pressure sensors having versatile device structures have been extensively investigated to achieve high sensitivity under mechanical ***,we introduce piezoelectric pressure sensors based on fabrics woven using polyvinylidene fluoride(PVDF)weft and polyethylene terephthalate(PET)warp yarns with different weave structures:1/1(plain),2/2,and 3/3 weft rib *** dependence of the pressure-sensing performance on the weave pattern is demonstrated with an actual large-scale fabric up to the~2 m *** optimized pressure sensor with a 2/2 weft rib pattern produced a high sensitivity of 83 mV N−1,which was 245%higher than that of the 1/1 *** detection performance of the optimal fabric was extensively evaluated with a variety of ambient input sources,such as pressing,bending,twisting,and crumpling,as well as various human ***,a large allfabric pressure sensor with arrayed touch pixel units demonstrated highly sensitive and stable sensing performance.

关键词： pattern fluoride piezoelectric

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Molecular simulation-guided and physics-informed mechanistic modeling of multifunctional polymers

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Acta Mechanica Sinica 2021年第5期37卷 725-745,I0002页

作者： Guang Chen Weikang Xian Qiming Wang Ying Li Department of Mechanical Engineering University of ConnecticutStorrsCT 06269USA Sonny Astani Department of Civil and Environmental Engineering University of Southern CaliforniaLos AngelesCA 90089USA Department of Mechanical Engineering and Polymer Program Institute of Materials ScienceUniversity of ConnecticutStorrsCT 06269USA

Polymeric materials have a broad range of mechanical and physical *** have been widely used in material science,biomedical engineering,chemical engineering,and mechanical *** introduction of active elements into the soft matrix of polymers has enabled much more diversified functionalities of polymeric materials,such as self-healing,electroactive,magnetosensitive,pH-responsive,and many *** further enable applications of these multifunctional polymers,a mechanistic modeling method is required and of great significance,as it can provide links between materials’micro/nano-structures and their macroscopic mechanical *** this goal,molecular simulation plays an important role in understanding the deformation and evolution of polymer networks under external loads and *** molecular insights provide physical guidance in the formulation of mechanistic-based continuum models for multifunctional *** this perspective,we present a molecular simulation-guided and physics-informed modeling framework for polymeric ***,the physical theory for polymer chains and their networks is briefly *** serves as the foundation for mechanistic-models of polymers,linking their chemistry,physics,and mechanics ***,the deformation of the polymer network is used to derive the strain energy density ***,the corresponding continuum models can capture the intrinsic deformation mechanisms of polymer *** then highlight several representative examples across multiphysics coupling problems to describe in detail for this proposed *** but not least,we discuss potential challenges and opportunities in the modeling of multifunctional polymers for future research directions.

关键词： Molecular simulation Multiphysics modeling Multiscale modeling Multifunctional polymers Soft Matter

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