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Intelligent Chemical Purification Technique Based on Machine Learning

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arXiv

arXiv 2024年

作者： Wu, Wenchao Xu, Hao Zhang, Dongxiao Mo, Fanyang School of Materials Science and Engineering Peking University Beijing100871 China College of Engineering Peking University Beijing100871 China Ningbo Institute of Digital Twin Eastern Institute of Technology Zhejiang Ningbo315200 China School of Advanced Materials Peking University Shenzhen Graduate School Shenzhen518055 China -Preferred Program Peking University Shenzhen Graduate School Shenzhen518055 China

We present an innovative of artificial intelligence with column chromatography, aiming to resolve inefficiencies and standardize data collection in chemical separation and purification domain. By developing an automated platform for precise data acquisition and employing advanced machine learning algorithms, we constructed predictive models to forecast key separation parameters, thereby enhancing the efficiency and quality of chromatographic processes. The application of transfer learning allows the model to adapt across various column specifications, broadening its utility. A novel metric, separation probability (Sp), quantifies the likelihood of effective compound separation, validated through experimental verification. This study signifies a significant step forward int the application of AI in chemical research, offering a scalable solution to traditional chromatography challenges and providing a foundation for future technological advancements in chemical analysis and purification. Copyright © 2024, The Authors. All rights reserved.

关键词： Column chromatography

Reusable Hydrogen Storage Tank with Flange Design

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Reusable Hydrogen Storage Tank with Flange Design

International Conference on Applied System Innovation (ICASI)

作者： Yun-Qi Li Hsuan-Jung Chen Hsi-Wen Yang Chih-Yuan Chen Shao-Fu Chang Ssu-Ying Chen Chien-Chon Chen College of Engineering and Science Ph.D. Program in Materials and Chemical Engineering National United University Miaoli Taiwan Department of Chemistry Michigan State University MI USA Department of Materials Engineering National United University Miaoli Taiwan Graduate Institute of Intellectual Property National Taipei University of Technology Taiwan Department of Energy Engineering National United University Miaoli Taiwan

ISBN: (数字)9798350394924

ISBN: (纸本)9798350394931

For how to store and transport hydrogen, the first thought is to store hydrogen directly in the cylinder. However, this method is not desirable, because generally at least 700 atm high pressure, the hydrogen contained in the cylinder to be useful. Therefore it is very unsafe at such high pressures. In This paper, we design and production of a new generation of solid-state hydrogen storage and discharge container. The goal of “development of solid-state hydrogen storage technology” is to break through the bottlenecks of hydrogen storage technology safety, hydrogen storage density, high-efficiency hydrogen absorption and release, transportation safety, and engineering practice.

关键词： Technological innovation Hydrogen storage Temperature Surface resistance Hydrogen Transportation Production

Biodegradable Pbat/Pla Blend Films Incorporated with Turmeric and Cinnamomum Powder: A Potential Alternative for Active Food Packaging

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SSRN 2023年

作者： de Castro, Layara L.R.L. Abreu, Iago R. Braz, Cristiano J.F. Rodrigues, Samara C.S. dos Araújo, Regilda S.R.M. Folkersma, Rudy de Carvalho, Laura H. Barbosa, Renata Alves, Tatianny S. Graduate Program in Materials Science and Engineering Federal University of Piauí Teresina64.049-550 Brazil Department of Physics Federal Institute of Education Science and Technology of Piauí Teresina Central Campus Teresina64.000-040 Brazil Department of Nutrition Federal University of Piauí Teresina64.049-550 Brazil NHL Stenden University of Applied Sciences Groningen9727 Netherlands Graduate Program in Materials Science and Engineering Federal University of Campina Grande PI TeresinaCEP: 58.100-000 Brazil

Active packaging made from biodegradable polymers and natural additives appears as an ecological alternative. In addition to having antioxidant activity and enhancing food preservation, it allows mitigating the negative impacts caused by improper disposal. This study pursued to produce biodegradable films based on a polymer blend PBAT/PLA (Ecovio®) using the flat extrusion method. The films were prepared with the incorporation of 5 wt% of powdered turmeric or cinnamon as natural additives. The films obtained, and those reprocessed twice, were characterized in terms of colorimetric, UV light transmittance, water contact angle, water vapor permeability, morphology, mechanical properties, and antioxidant activity. Cinnamon reduced the UV light transmittance and made a surface more hydrophobic. Reprocessing led to greater elongation and maximum load, associated with increased dispersion and distribution, as evidenced in the morphological analysis. The films developed have significant potential for applications in active food packaging, with emphasis on cinnamon-additivated films. © 2023, The Authors. All rights reserved.

关键词： Biodegradable polymers

A Robust Bendable Irox Thin Film Via Mild Alkaline Solution Process for Neuron Stimulating Electrodes

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SSRN 2023年

作者： Tso, Kuang-Chih Chan, Tzu-Ying Yu, Tsung-Chun Pan, Shih-Chin Chu, Chao-Yi Chen, San-Yuan Lee, Jyh-Fu Ohta, Jun Wu, Pu-Wei Chen, Po-Chun Graduate Program of Accelerator Light Source National Yang Ming Chiao Tung University Hsinchu300 Taiwan Division of Materials Science Graduate School of Science and Technology Nara Institute of Science Technology Takayama Ikoma Nara8916-5 Japan Department of Materials Science and Engineering National Yang Ming Chiao Tung University Hsinchu300 Taiwan Institute of Materials Science and Engineering National Taipei University of Technology Taipei106 Taiwan National Synchrotron Radiation Research Center Hsinchu300 Taiwan

We demonstrate a unique chemical formula to deposit hydrous iridium oxide thin film on a platinum-coated polyimide substrate. In a mild alkaline solution, the iridium (III) precursor undergoes the ligand exchange and hydrolysis reaction to become the iridium (III) dimers that are physically adsorbed on the substrate for subsequent heterogeneous condensation and growth of amorphous hydrous iridium oxide thin film. Both UV-Vis and X-ray absorption spectroscopy (XAS) are employed to determine the reaction steps involved. The chemical nature and crystallinity of the hydrous iridium oxide thin film are investigated by XAS, X-ray photon spectroscopy, and X-ray diffraction. The hydrous iridium oxide thin film reveals an impressive normalized charge storage capacity (CSC) of 0.3 mC/cm2-nm and a low impedance (80.5 Ω) at 1k Hz. In addition, in bending test of 3,000 cycles, the hydrous iridium oxide thin film retains 91.2% of its initial normalized CSC without any physical crack and delamination. The cell viability test suggests negligible bio-toxicity. Our results provide a solid evidence of fabricating a robust flexible electrode for neural interfaces for potential use in implantable electronic devices. © 2023, The Authors. All rights reserved.

关键词： Iridium compounds

Topology of three-dimensional Dirac semimetals and quantum spin Hall systems without gapless edge modes

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Physical Review Research 2023年第1期5卷 L012019-L012019页

作者： Alexander C. Tyner Shouvik Sur Danilo Puggioni James M. Rondinelli Pallab Goswami Graduate Program in Applied Physics Northwestern University Evanston Illinois 60208USA Department of Physics and Astronomy Northwestern University Evanston Illinois 60208 USA Department of Materials Science and Engineering Northwestern University Illinois 60208 USA Northwestern Argonne Institute for Science and Engineering Evanston Illinois 60208 USA

The quantum spin Hall states are usually expected to possess gapless, helical edge modes. We show that the generic, n-fold-symmetric, momentum planes of three-dimensional, stable Dirac semimetals, which are orthogonal to the direction of nodal separation are examples of generalized quantum spin Hall systems, that possess quantized, spin or relative Chern numbers as bulk topological invariants, and gapped edge modes. We demonstrate these planes and the celebrated Bernevig-Zhang-Hughes model support identical quantized, non-Abelian Berry flux of magnitude 2π. Hence, they display identical quantized, topological response such as spin-charge separation and pumping of one Kramers-pair or SU(2) doublet, when probed with a magnetic flux tube. The Dirac points are identified as unit-strength, monopoles of SO(5) Berry connection, describing topological phase transitions between generalized quantum spin Hall and trivial insulators. Our work identifies precise bulk invariant and quantized response of Dirac semimetals, which are not diagnosed by nested Wilson loops and filling anomaly of corner-localized-states, and shows that many two-dimensional higher-order topological insulators can be understood as generalized quantum spin Hall systems.

关键词： Fractionalization Geometric & topological phases Spintronics Topological insulators Topological phase transition Topological phases of matter

The Effects of Growth Environments on Ws2 in Electrocatalytic Hydrogen Evolution Reaction

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SSRN 2023年

作者： Chang, Yung-Huang Huang, Chien-Sheng Chen, Yuan-Tsung Bachelor Program in Industrial Technology National Yunlin University of Science and Technology Yunlin Taiwan Department of Electronic Engineering National Yunlin University of Science and Technology Yunlin Taiwan Graduate School of Materials Science National Yunlin University of Science and Technology Yunlin Taiwan

Transition metal dichalcogenides (TMDs) recently have attracted much attention because of their outstanding catalytic activity, low cost, and earth abundance in the hydrogen evolution reaction (HER). Among these TMDs, MoS2 and WS2 are recognized as promising HER electrocatalysts and have been explored to be one of the candidates for replacing precious metals. In this work, the electrocatalytic activity of WS2 grown in Ar-only, Ar + H2, and ambient environments were studied, where the WS2 was synthesized by thermolysis from (NH4)2WS4 precursor. Different surface morphologies are shown under the different growth atmospheres. The structures of pure WS2, WS2 and WO3 mixed, and almost WO3 grow under the growth atmospheres of Ar-only, Ar + H2, and ambient environment, respectively. All the materials prepared in these different environments exhibit high crystalline characteristic. Especially, the pure WS2 grown in an Ar-only environment presents the preferred (103) lattice plane. The pure WS2 performs the best H2 evolution efficiency, indicating that high crystallinity and preferred (103) lattice plane are relative to the electrocatalytic activity. The studies provide fundamental insight for further design and preparation of electrocatalysts, useful in the development of clean energy. © 2023, The Authors. All rights reserved.

关键词： Electrocatalysts

Transferable screened range-separated hybrid functionals for electronic and optical properties of van der Waals materials

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Physical Review materials 2023年第10期7卷 104001-104001页

作者： María Camarasa-Gómez Ashwin Ramasubramaniam Jeffrey B. Neaton Leeor Kronik Department of Molecular Chemistry and Materials Science Weizmann Institute of Science Rehovoth 7610001 Israel Department of Mechanical and Industrial Engineering University of Massachusetts Amherst Amherst Massachusetts 01003 USA Materials Science and Engineering Graduate Program University of Massachusetts Amherst Amherst Massachusetts 01003 USA Department of Physics University of California Berkeley California 94720 USA Materials Sciences Division Lawrence Berkeley National Laboratory Berkeley California 94720 USA Kavli Energy NanoSciences Institute at Berkeley University of California Berkeley California 94720 USA

The accurate description of electronic properties and optical absorption spectra is a long-standing challenge for density functional theory. Recently, the introduction of screened range-separated hybrid (SRSH) functionals for solid-state materials has allowed for the calculation of fundamental band gaps and optical absorption spectra that are in very good agreement with many-body perturbation theory. However, since solid-state SRSH functionals are typically tuned to reproduce the properties of bulk phases, their transferability to low-dimensional structures, which experience substantially different screening than in the bulk, remains an open question. In this work, we explore the transferability of SRSH functionals to several prototypical van der Waals materials, including transition-metal sulfides and selenides, indium selenide, black phosphorus, and hexagonal boron nitride. Considering the bulk and a monolayer of these materials as limiting cases, we show that the parameters of the SRSH functional can be determined systematically, using only the band-edge quasiparticle energies of these extremal structural phases as fitting targets. The resulting SRSH functionals can describe both electronic band structures and optical absorption spectra with accuracy comparable to more demanding ab initio many-body perturbation theory (GW and Bethe-Salpeter equation) approaches. Selected examples also demonstrate that the SRSH parameters, obtained from the bulk and monolayer reference structures, display good accuracy for band structures and optical spectra of bilayers, indicating a degree of transferability that is independent of the fitting procedure.

关键词： 2-dimensional systems Density functional theory First-principles calculations GW method

Corrosion-Resistant and Ultrafine-Grained Boron-Containing Stainless Steel Produced by Laser Powder Bed Fusion

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SSRN 2024年

作者： Freitas, Brenda Juliet Martins Koga, Guilherme Yuuki de Traglia Amancio-Filho, Sergio Bolfarini, Claudemiro Federal University of São Carlos Graduate Program in Materials Science and Engineering São Carlos13.565-905 Brazil Graz University of Technology Institute of Materials Science Joining and Forming Graz8010 Austria Federal University of São Carlos Department of Materials Engineering São Carlos13.565-905 Brazil Rod. Washington Luis SP São CarlosCEP 13565-905 Brazil

Ultrafine-grained stainless steel armored with borides was produced by laser powder bed fusion (L-PBF). The in-situ formed composite was characterized by refined grains of high-alloyed ferritic stainless steel matrix with hard and rigid nanoborides along the grain boundaries. Besides being hard and wear resistant, the resulted material was unsensitized and resistant against pitting corrosion, with corrosion resistance comparable to a SAF 2205 duplex stainless steel. Besides unveiling the microstructural and electrochemical nexus, this work opens positive perspectives to surpass the corrosion-wear resistance trade-off upon the in-situ formation of stainless steel matrix reinforced by hard Cr-containing nanoborides using additive manufacturing technologies. © 2024, The Authors. All rights reserved.

关键词： Steel corrosion

Improved camptothecin encapsulation and efficacy by environmentally sensitive block copolymer/chitosan/fucoidan nanoparticles for targeting lung cancer cells

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International Journal of Biological Macromolecules 2024年第Part2期277卷 133901页

作者： Don, Trong-Ming Hong, Yu-Ting Jheng, Pei-Ru Chuang, Er-Yuan Huang, Yi-Cheng Department of Chemical and Materials Engineering Tamkang University New Taipei City Taiwan College of Life Sciences Department of Food Science National Taiwan Ocean University Keelung Taiwan Graduate Institute of Biomedical Materials and Tissue Engineering International PhD Program in Biomedical Engineering Taipei Medical University Taipei Taiwan Cell Physiology and Molecular Image Research Center Taipei Medical University–Wan Fang Hospital Taipei Taiwan

In this study, thermo-sensitive poly(N-isopropyl acrylamide) (PNP) was polymerized with pH-sensitive poly(acrylic acid) (PAA) to prepare a PAA-b-PNP block copolymer. Above its cloud point, the block copolymer self-assembled into nanoparticles (NPs), encapsulating the anticancer drug camptothecin (CPT) in situ. Chitosan (CS) and fucoidan (Fu) further modified these NPs, forming Fu-CPT-NPs to enhance biocompatibility, drug encapsulation efficiency (EE), and loading content (LC), crucially facilitating P-selectin targeting of lung cancer cells through a drug delivery system. The EE and LC reached 82 % and 3.5 %, respectively. According to transmission electron microscope observation, these Fu-CPT-NPs had uniform spherical shapes with an average diameter of ca. 250 nm. They could maintain their stability in a pH range of 5.0–6.8. In vitro experimental results revealed that the Fu-CPT-NPs exhibited good biocompatibility and had anticancer activity after encapsulating CPT. It could deliver CPT to cancer cells by targeting P-selectin, effectively increasing cell uptake and inducing cell apoptosis. Animal study results showed that the Fu-CPT-NPs inhibited lung tumor growth by increasing tumor cell apoptosis without causing significant tissue damage related to generating reactive oxygen species in lung cancer cells. This system can effectively improve drug-delivery efficiency and treatment effects and has great potential for treating lung cancer. © 2024 Elsevier B.V.

关键词： Nanoparticles