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Empowering research in chemistry and materials science through intelligent algorithms

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Artificial Intelligence Chemistry

Artificial Intelligence Chemistry 2024年第1期2卷

作者： Jinglong Lin Fanyang Mo School of Materials Science and Engineering Peking University Beijing 100871 PR China AI for Science (AI4S)-Preferred Program Peking University Shenzhen Graduate School Shenzhen 518055 PR China

In this review, we explore the integration of intelligent algorithms in chemistry and materials *** begin by delineating the core principles of Machine Learning, Deep Learning, and optimization algorithms, highlighting their bespoke adaptation to these scientific domains. The focus then shifts to the critical processes of data management, including collection, refinement, and feature engineering, alongside strategies for efficient data mining from targeted databases and literatures. Subsequently, we present a concise overview of the diverse applications of these algorithms, emphasizing their transformative impact in both fields. Finally, this review explores the future prospects and challenges of these emerging algorithms.

关键词： Intelligent Algorithms Machine Learning Deep Learning

Exotic magnetism in perovskite KOsO3

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arXiv 2024年

作者： Chen, Jie Li, Hongze Gainza, Javier Munoz, Angel Alonso, Jose A. Liu, Jue Chen, Yu-Sheng Belik, Alexei A. Yamaura, Kazunari He, Jiaming Li, Xinyu Goodenough, John B. Zhou, J.-S. Materials Science and Engineering Program University of Texas at Austin AustinTX78712 United States Instituto de Ciencia de Materiales de Madrid CSIC Cantoblanco MadridE-28049 Spain Universidad Carlos III Avenida Universidad 30 Leganés-MadridE-28911 Spain Neutron Scattering Division Oak Ridge National Laboratory Oak RidgeTN37830 United States NSF’s ChemMatCARS The University of Chicago IL60437 United States National Institute for Materials Science Namiki 1-1 Ibaraki Tsukuba305-0044 Japan Graduate School of Chemical Sciences and Engineering Hokkaido University North 10 West 8 Kita-ku Hokkaido Sapporo060-0810 Japan

A new perovskite KOsO3 has been stabilized under high-pressure and high temperature conditions. It is cubic at 500 K (Pm-3m) and undergoes subsequent phase transitions to tetragonal at 320 K (P4/mmm) and rhombohedral (R-3m) at 230 K as shown from refining synchrotron X-ray powder diffraction (SXRD) data. The larger orbital overlap integral and the extended wavefunction of 5d electrons in the perovskite KOsO3 allow to explore physics from the regime where Mott and Hund’s rule couplings dominate to the state where the multiple interactions are on equal footing. We demonstrate an exotic magnetic ordering phase found by neutron powder diffraction along with physical properties via a suite of measurements including magnetic and transport properties, differential scanning calorimetry, and specific heat, which provide comprehensive information for a system at the crossover from localized to itinerant electronic behavior. Copyright © 2024, The Authors. All rights reserved.

关键词： X ray powder diffraction

Phase Stability of Hexagonal/cubic Boron Nitride Nanocomposites

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arXiv 2023年

作者： Biswas, Abhijit Xu, Rui Christiansen-Salameh, Joyce Jeong, Eugene Alvarez, Gustavo A. Li, Chenxi Puthirath, Anand B. Gao, Bin Garg, Arushi Gray, Tia Kannan, Harikishan Zhang, Xiang Elkins, Jacob Pieshkov, Tymofii S. Vajtai, Robert Glen Birdwell, A. Neupane, Mahesh R. Pate, Bradford B. Ivanov, Tony Garratt, Elias J. Dai, Pengcheng Zhu, Hanyu Tian, Zhiting Ajayan, Pulickel M. Department of Materials Science and Nanoengineering Rice University HoustonTX77005 United States Sibley School of Mechanical and Aerospace Engineering Cornell University IthacaNY14853 United States Department of Physics and Astronomy Rice University HoustonTX77005 United States Department of Materials Science and Engineering Indian Institute of Technology Kanpur Kanpur208016 India Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States DEVCOM Army Research Laboratory RF Devices and Circuits AdelphiMD20783 United States Naval Research Laboratory WashingtonDC20375 United States

Boron nitride (BN) is an exceptional material and among its polymorphs, two-dimensional (2D) hexagonal and three-dimensional (3D) cubic BN (h-BN and c-BN) phases are most common. The phase stability regimes of these BN phases are still under debate and phase transformations of h-BN/c-BN remain a topic of interest. Here, we investigate the phase stability of 2D/3D h-BN/c-BN nanocomposites and show that the co-existence of two phases can lead to strong non-linear optical properties and low thermal conductivity at room temperature. Furthermore, spark-plasma sintering of the nanocomposite shows complete phase transformation to 2D h-BN with improved crystalline quality, where 3D c-BN grain sizes governs the nucleation and growth kinetics. Our demonstration might be insightful in phase engineering of BN polymorphs based nanocomposites with desirable properties for optoelectronics and thermal energy management applications. © 2023, CC BY.

关键词： Nanocomposites

Selective Co2–To–Co Photoreduction Over Orthophosphate Semiconductor Via Ag3po4 Quantum Dots Decorated Sns2 Nanosheets Direct Z-Scheme Heterojunction

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SSRN

SSRN 2022年

作者： Fu, Fang-Yu Fan, Chi-Chan Qorbani, Mohammad Huang, Chih-Yang Kuo, Ping-Chun Hwang, Jih-Shang Shu, Guo-Jiun Chang, Sue-Min Wu, Heng-Liang Wu, Chih-I Chen, Kuei-Hsien Chen, Li-Chyong Graduate Institute of Photonics and Optoelectronics National Taiwan University Taipei10617 Taiwan Center for Condensed Matter Sciences National Taiwan University Taipei10617 Taiwan Institute of Optoelectronic Science National Taiwan Ocean University Keelung202 Taiwan Center of Atomic Initiative for New Materials National Taiwan University Taipei10617 Taiwan Institute of Atomic and Molecular Sciences Academia Sinica Taipei10617 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei11529 Taiwan International Graduate Program of Molecular Science and Technology National Taiwan University Taipei10617 Taiwan Department of Materials and Mineral Resources Engineering National Taipei University of Technology Taipei106 Taiwan Institute of Environmental Engineering National Yang Ming Chiao Tung University Hsinchu30010 Taiwan Department of Physics National Taiwan University Taipei10617 Taiwan

Direct Z-scheme heterojunctions are widely used for photocatalytic water splitting and CO2 reduction by facilitating well-separated photogenerated charge carriers and spatial isolation of redox reactions. Here, using a facile two-step hydrothermal and ion-exchange methods, we uniformly decorate Ag3PO4 quantum dots with an average characteristic size of ~10.0 nm over SnS2 nanosheets to form a 0D/2D heterojunction. The direct Z-scheme mechanism is confirmed by the following experiments: (i) X-ray and ultraviolet photoelectron spectroscopies;(ii) Photodeposition of Pt and PbO2 nanoparticles on reduction and oxidation sites, respectively;and (iii) In-situ X-ray photoelectron spectroscopy. Owing to the photoreduction properties of Ag3PO4, Z-scheme charge transfer, and efficient exciton dissociation, an optimized heterojunction shows a high CO2-to-CO photoreduction yield of 18.3 μmol g-1 h-1 with an illustrious selectivity of ~95% under visible light illumination. Moreover, in-situ diffuse reflectance infrared Fourier transform spectroscopy demonstrates that the reduction pathway goes through the COOH* intermediate. © 2022, The Authors. All rights reserved.

关键词： Semiconductor quantum dots

Nanostructured Multicomponent Bioinks with Nanodiamond and Magnesium-Doped Nanohydroxyapatite for Enhanced Bone Tissue engineering

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SSRN

SSRN 2025年

作者： Nicolae, Carmen-Valentina Jahani Kadousaraei, Masoumeh Yamada, Shuntaro Aydin, Mehmet Serhat Al-Sharabi, Niyaz Campodoni, Elisabetta Sandri, Monica Steinmüller-Nethl, Doris Syverud, Kristin Rashad, Ahmad Stancu, Izabela Cristina Mustafa, Kamal Advanced Polymer Materials Group University Politehnica of Bucharest 1-7 Gh. Polizu Street Bucharest011061 Romania Center of Translational Oral Research Department of Clinical Dentistry Faculty of Medicine University of Bergen Bergen Norway CNR-ISTEC Institute of Science and Technology for Ceramics National Research Council of Italy Faenza Italy DiaCoating GmbH Wattens Austria RISE PFI AS Trondheim Norway Bioengineering Graduate Program Aerospace and Mechanical Engineering University of Notre Dame Notre DameIN46556 United States

The development of bioinks for bone tissue engineering (BTE) requires a precise balance of printability, stability and bioactivity to ensure cell viability while supporting cell attachment, proliferation and osteogenic differentiation. Although numerous bioink formulations for BTE demonstrate good printability and bioactivity, they often lack the stability or osteogenic potential required to support long-term bone regeneration. To address these limitations, we developed multicomponent formulations for extrusion-based bioprinting by combining TEMPO-oxidized cellulose nanofibrils (TO-CNFs) with gelatin methacryloyl (GelMA) and sodium alginate (SA). The formulation was further loaded with nanodiamond particles (NDs), magnesium-doped nanohydroxyapatite (MgHA) or a combination of both to impart synergistic effects. This study investigates the individual and combined effects of NDs and MgHA on the printability, structural integrity, biocompatibility, and osteogenic performance of the bioink, hypothesizing that a dual nanoparticle system could provide superior multifunctionality. Rheological and printability tests confirmed that the incorporation of NDs improved the structural integrity and printing fidelity of the printed structures, with all formulations showing comparable mechanical properties. Seeded human gingival fibroblasts showed enhanced viability and spreading, and favorable metabolic activity and proliferation on ND-containing hydrogels. While the viability and elongation of bioprinted osteoblast-like cells in all four bioinks were comparable, MgHA-containing bioinks promoted osteogenic differentiation of osteoblasts, shown by increased Runx2 expression, ALP activity, and biomineralization. These findings suggest that the combined incorporation of NDs and MgHA within the TO-CNFs-GelMA-SA matrix provides a promising platform with robust printability and enhanced bioactivity, addressing the current trade-offs in the design of bioinks for comprehensive BTE. © 2025,

关键词： Bone

Observation of Colossal Terahertz Magnetoresistance and Magnetocapacitance in a Perovskite Manganite

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arXiv 2023年

作者： Tay, Fuyang Chaudhary, Swati He, Jiaming Peraca, Nicolas Marquez Baydin, Andrey Fiete, Gregory A. Zhou, Jianshi Kono, Junichiro Department of Electrical and Computer Engineering Rice University HoustonTX77005 United States Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Physics University of Texas at Austin AustinTX78712 United States Department of Physics Northeastern University BostonMA02115 United States Department of Physics Massachusetts Institute of Technology CambridgeMA02139 United States Materials Science and Engineering Program Mechanical Engineering University of Texas at Austin AustinTX78712 United States Department of Physics and Astronomy Rice University HoustonTX77005 United States Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Materials Science and NanoEngineering Rice University HoustonTX77005 United States

We have studied the terahertz response of a bulk single crystal of La0.875Sr0.125MnO3at around its Curie temperature, observing large changes in the real and imaginary parts of the optical conductivity as a function of magnetic field. The terahertz resistance and capacitance extracted from the optical conductivity rapidly increased with increasing magnetic field and did not show any sign of saturation up to 6 T, reaching 60% and 15%, respectively, at 180 K. The observed terahertz colossal magnetoresistance and magnetocapacitance effects can be qualitatively explained by using a two-component model that assumes the coexistence of two phases with vastly different conductivities. These results demonstrate the potential use of perovskite manganites for developing efficient terahertz devices based on magnetic modulations of the amplitude and phase of terahertz waves. Copyright © 2023, The Authors. All rights reserved.

关键词： Optical conductivity

Two-step electronic response to magnetic ordering in a van der Waals ferromagnet

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Physical Review B 2024年第4期109卷 045416-045416页

作者： Han Wu Jian-Xin Zhu Lebing Chen Matthew W. Butcher Ziqin Yue Dongsheng Yuan Yu He Ji Seop Oh Bin Gao Jianwei Huang Shan Wu Cheng Gong Yucheng Guo Sung-Kwan Mo Jonathan Denlinger Donghui Lu Makoto Hashimoto Matthew B. Stone Alexander I. Kolesnikov Songxue Chi Junichiro Kono Andriy H. Nevidomskyy Robert J. Birgeneau Pengcheng Dai Ming Yi Department of Physics and Astronomy and Rice Center for Quantum Materials Rice University Houston Texas 77005 USA Theoretical Division Los Alamos National Laboratory Los Alamos New Mexico 87545 USA Center for Integrated Nanotechnologies Los Alamos National Laboratory Los Alamos New Mexico 87545 USA Department of Physics University of California at Berkeley Berkeley California 94720 USA Applied Physics Graduate Program Smalley-Curl Institute Rice University Houston Texas 77005 USA Materials Sciences Division Lawrence Berkeley National Laboratory Berkeley California 94720 USA National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan Department of Applied Physics Yale University New Haven Connecticut 06511 USA Department of Electrical and Computer Engineering and Quantum Technology Center University of Maryland College Park Maryland 20742 USA Advanced Light Source Lawrence Berkeley National Laboratory Berkeley California 94720 USA Stanford Synchrotron Radiation Lightsource SLAC National Accelerator Laboratory Menlo Park California 94025 USA Neutron Scattering Division Oak Ridge National Laboratory Oak Ridge Tennessee 37831 USA Department of Electrical and Computer Engineering Rice University Houston Texas 77005 USA Smalley-Curl Institute Rice University Houston Texas 77005 USA Department of Material Science and Nanoengineering Rice University Houston Texas 77005 USA Department of Materials Science and Engineering University of California Berkeley California 94720 USA

The two-dimensional material Cr2Ge2Te6 is a member of the class of insulating van der Waals (vdW) magnets. Here, using high resolution angle-resolved photoemission spectroscopy in a detailed temperature dependence study, we identify a clear response of the electronic structure to a dimensional crossover in the form of two distinct temperature scales marking onsets of modifications in the electronic structure. Specifically, we observe Te p-orbital-dominated bands to undergo changes at the Curie transition temperature TC while the Cr d-orbital-dominated bands begin evolving at a higher temperature scale. Combined with neutron scattering, density functional theory calculations, and Monte Carlo simulations, we find that the electronic system can be consistently understood to respond sequentially to the distinct temperatures at which in-plane and out-of-plane spin correlations exceed a characteristic length scale. Our findings reveal the sensitivity of the orbital-selective electronic structure for probing the dynamical evolution of local moment correlations in vdW insulating magnets.

关键词： Electronic structure Magnetic order Magnetic phase transitions Van der Waals systems Angle-resolved photoemission spectroscopy

Structural, Morphological, Optical, and Antibacterial Activities of Zinc Oxide Nanopowders: A Comparative Study of Green and Soft Chemical Synthesis

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Advances in materials science and engineering 2022年第0期2022卷

作者： Siriya Pushpa, K. Catherine Sakthivel, P. Saravanakumar, K. Anuradha, N. Sankaranarayanan, R.K. Paulraj, Mosae Selvakumar Post-Graduate and Research Department of Physics Bon Secours College for Women Tamil Nadu Thanjavur613006 India Centre for Materials Science Department of Physics Science and Humanities Faculty of Engineering Karpagam Academy of Higher Education Coimbatore641021 India Mallasamudram Tamil Nadu Namakkal637503 India Centre for Nano Science and Technology Department of Chemistry Chennai Institute of Technology Tamil Nadu Kundrathur600069 India AUW Chemistry Hub Science and Math Program Asian University for Women Chattogram Bangladesh

Zinc oxide, a well-known inorganic metal oxide in nanoparticle form, has outstanding antibacterial properties. In this work, the authors focus on determining ZnO nanoparticles’ structural, optical, and antibacterial activity. A simple soft chemical route synthesizes C-ZnO nanoparticles chemically, while the green synthesis method is used to prepare G-ZnO nanoparticles. Ocimum tenuiflorum leaf extract was used to prepare G-ZnO nanopowders. These samples are investigated and compared in terms of their structural, morphological, optical, and antibacterial properties. According to XRD investigations, the synthesized ZnO nanopowders possess a hexagonal structure. The particle size of G-ZnO is smaller than that of C-ZnO nanoparticles. The XPS result revealed the binding and interactions between molecules. The FTIR study confirmed the presence of molecules and their vibrations. UV-vis-DRS spectroscopy was used to investigate optical properties such as reflectance and band gap. The grain size of the G-ZnO nanopowders was decreased, and oxygen vacancy was produced. The antibacterial efficiency of plant extracts against two different bacterial strains, S. aureus (Gram-positive) and *** (Gram-negative), has been studied and reported. Copyright © 2022 K. Catherine Siriya Pushpa et al.

关键词： ZnO nanoparticles

Interaction-driven transport of dark excitons in 2D semiconductors with phonon-mediated optical readout

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arXiv 2022年

作者： Chand, Saroj B. Woods, John M. Quan, Jiamin Mejia, Enrique Taniguchi, Takashi Watanabe, Kenji Alù, Andrea Grosso, Gabriele Photonics Initiative Advanced Science Research Center City University of New York New YorkNY10031 United States International Center for Materials Nanoarchitectonics National Institute for Materials Science 1-1 Namiki Tsukuba305-0044 Japan Research Center for Functional Materials National Institute for Materials Science 1-1 Namiki Tsukuba305-0044 Japan Department of Electrical Engineering City College of the City University of New York New YorkNY10031 United States Physics Program Graduate Center City University of New York New YorkNY10016 United States

The growing field of quantum information technology requires propagation of information over long distances with efficient readout mechanisms. Excitonic quantum fluids have emerged as a powerful platform for this task due to their straightforward electro-optical conversion. In two-dimensional transition metal dichalcogenides, the coupling between spin and valley provides exciting opportunities for harnessing, manipulating and storing bits of information. However, the large inhomogeneity of single layers cannot be overcome by the properties of bright excitons, hindering spin-valley transport. Nonetheless, the rich band structure supports dark excitonic states with strong binding energy and longer lifetime, ideally suited for long-range transport. Here we show that dark excitons can diffuse over several micrometers and prove that this repulsion-driven propagation is robust across non-uniform samples. The long-range propagation of dark states with an optical readout mediated by chiral phonons provides a new concept of excitonic devices for applications in both classical and quantum information technology. Copyright © 2022, The Authors. All rights reserved.

关键词： Sulfur compounds