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Interfacial Modification to Anomalously Facilitate Thermal Transport Through Cathode-Separator Composite in Lithium-Ion Batteries

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SSRN

SSRN 2022年

作者： He, Jinlong Xian, Weikang Tao, Lei Corrigan, Patrick Li, Ying Department of Mechanical Engineering University of Connecticut StorrsCT06269 United States Department of Mechanical Engineering Polymer Program Institute of Materials Science University of Connecticut StorrsCT06269 United States Department of Chemistry University of Connecticut StorrsCT06269 United States

Adopting the self-assembled monolayers (SAMs) approach, various organic molecules were selected as the heat controllers to modulate the interfacial thermal conductance (ITC) between the cathode, lithium cobalt oxide (LCO), and the separator, polyethylene (PE). Silane-based SAMs molecules with different groups, including -NH 2 , -SH, and -CH 3 , were assembled into the LCO-PE composite’s interphase. Through molecular dynamics (MD) simulations, our results demonstrate SAMs molecules-decorated LCO-PE nanocomposites give a notably improved interfacial heat transfer but are of different magnitude. Such difference mainly results from the different non-bonded interactions and compatibility between SAMs molecules and PE. Of the three SAMs molecules, the assembled 3-aminopropyl trimethoxysilane (APTMS) featuring –NH 2 groups improves the ITC the most, about 303.29% in comparison with the pristine interface. Furthermore, these findings help elucidate the underlying mechanisms of how SAMs molecules improve heat transfer across the LCO-PE interphase. Specifically, such enhancement is greatly attributed to the unique SAMs molecules, which build the new heat transfer pathways between LCO and PE, straighten SAMs molecules’ morphology, remove the discontinuities in the temperature field, develop the strong non-bonded interactions between SAMs molecules and PE, and strengthen the coupling vibration of two materials. © 2022, The Authors. All rights reserved.

关键词： Molecular dynamics

Transient Hydrodynamic Lattice Cooling by Picosecond Laser Irradiation of Graphite

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Physical Review Letters 2021年第8期127卷 085901-085901页

作者： Jihoon Jeong Xun Li Sangyeop Lee Li Shi Yaguo Wang Walker Department of Mechanical Engineering The University of Texas at Austin Austin Texas 78712 USA Department of Mechanical Engineering and Materials Science University of Pittsburgh Pittsburgh Pennsylvania 15261 USA Department of Physics and Astronomy University of Pittsburgh Pittsburgh Pennsylvania 15261 USA Texas Materials Institute The University of Texas at Austin Austin Texas 78712 USA

Recent theories and experiments have suggested hydrodynamic phonon transport features in graphite at unusually high temperatures. Here, we report a picosecond pump-probe thermal reflectance measurement of heat-pulse propagation in graphite. The measurement results reveal transient lattice cooling near the adiabatic center of a 15−μm-diameter ring-shape pump beam at temperatures between 80 and 120 K. While such lattice cooling has not been reported in recent diffraction measurements of second sound in graphite, the observation here is consistent with both hydrodynamic phonon transport theory and prior heat-pulse measurements of second sound in bulk sodium fluoride.

关键词： Lattice dynamics Phonons Thermal conductivity Graphite Optical absorption spectroscopy Photoexcitation Thermoreflectance

Cyclic ferroelectric switching and quantized charge transport in CuInP2S6

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Physical Review B 2023年第18期108卷 L180101-L180101页

作者： Daniel Seleznev Sobhit Singh John Bonini Karin M. Rabe David Vanderbilt Department of Physics and Astronomy Center for Materials Theory Rutgers University Piscataway New Jersey 08854 USA Department of Mechanical Engineering University of Rochester Rochester New York 14627 USA Materials Science Program University of Rochester Rochester New York 14627 USA Center for Computational Quantum Physics Flatiron Institute 162 5th Avenue New York New York 10010 USA

The van der Waals layered ferroelectric CuInP2S6 has been found to exhibit a variety of intriguing properties arising from the fact that the Cu ions are unusually mobile in this system. While the polarization switching mechanism is usually understood to arise from Cu ion motion within the monolayers, a second switching path involving Cu motion across the van der Waals gaps has been suggested. In this work, we perform zero-temperature first-principles calculations on such switching paths, focusing on two types that preserve the periodicity of the primitive unit cell: “cooperative” paths preserving the system's glide mirror symmetry, and “sequential” paths in which the two Cu ions in the unit cell move independently of each other. We find that CuInP2S6 features a rich and varied energy landscape, and that sequential paths are clearly favored energetically both for cross-gap and through-layer paths. Importantly, these segments can be assembled to comprise a globally insulating cycle with the out-of-plane polarization evolving by a quantum as the Cu ions shift to neighboring layers. In this sense, we argue that CuInP2S6 embodies the physics of a quantized adiabatic charge pump.

关键词： Electric polarization Electronic structure Ferroelectricity Phonons Structural phase transition

Hierarchical Gaussian Process-Based Bayesian Optimization for materials Discovery in High Entropy Alloy Spaces

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arXiv 2024年

作者： Ahnaf Akif Alvi, Sk.Md. Janssen, Jan Khatamsaz, Danial Perez, Danny Allaire, Douglas Arróyave, Raymundo Department of Materials Science and Engineering Texas A&M University College StationTX77843 United States Max-Planck-Institute for Sustainable Materials Düsseldorf40237 Germany Theoretical Division T-1 Los Alamos National Laboratory Los AlamosNM87544 United States J. Mike Walker’66 Department of Mechanical Engineering Texas A&M University College StationTX77843 United States Wm Michael Barnes’ Department of Industrial and Systems Engineering Texas A&M University College StationTX77843 United States

Bayesian optimization (BO) is a powerful and data-efficient method for iterative materials discovery and design, particularly valuable when prior knowledge is limited, underlying functional relationships are complex or unknown, and the cost of querying the materials space is significant. Traditional BO methodologies typically utilize conventional Gaussian Processes (cGPs) to model the relationships between material inputs and properties, as well as correlations within the input space. However, cGP-BO approaches often fall short in multi-objective optimization scenarios, where they are unable to fully exploit correlations between distinct material properties. Leveraging these correlations can significantly enhance the discovery process, as information about one property can inform and improve predictions about others. This study addresses this limitation by employing advanced kernel structures to capture and model multi-dimensional property correlations through multi-task (MTGPs) or deep Gaussian Processes (DGPs), thus accelerating the discovery process. We demonstrate the effectiveness of MTGP-BO and DGP-BO in rapidly and robustly solving complex materials design challenges that occur within the context of complex multi-objective optimization—carried out by leveraging the pyiron workflow manager—over FCC FeCrNiCoCu high entropy alloy (HEA) spaces, where traditional cGP-BO approaches fail. Furthermore, we highlight how the differential costs associated with querying various material properties can be strategically leveraged to make the materials discovery process more cost-efficient. © 2024, CC BY-NC-ND.

关键词： High-entropy alloys

Thermal Conductivity Measurement Using Modulated Photothermal Radiometry for Nitrate and Chloride Molten Salts

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arXiv 2023年

作者： Chung, Ka Man Feng, Tianshi Zeng, Jian Adapa, Sarath Reddy Zhang, Xintong Zhao, Andrew Z. Zhang, Ye Li, Peiwen Zhao, Youyang Garay, Javier E. Chen, Renkun Program in Materials Science and Engineering University of California San Diego La Jolla CA92093 United States Department of Mechanical and Aerospace Engineering University of California San Diego La Jolla CA92093 United States Department of Aerospace and Mechanical Engineering The University of Arizona TucsonAZ85721 United States National Renewable Energy Laboratory 15013 Denver West Parkway GoldenCO80401 United States

Molten salts are being used or explored for thermal energy storage and conversion systems in concentrating solar power and nuclear power plants. Thermal conductivity of molten salts is an important thermophysical property dictating the performance and cost of these systems, but its accurate measurement has been challenging, as evidenced by wide scattering of existing data in literature. The corrosive and conducting nature of these fluids also leads to time consuming sample preparation processes of many contact-based measurements. Here, we report the measurement of thermal conductivity of molten salts using a modulated photothermal radiometry (MPR) technique, which is a laser-based, non-contact, frequency-domain method adopted for molten salts for the first time. By unitizing the advantages of front side sensing of frequency-domain measurements and the vertical holder orientation, the technique can minimize the natural convection and salt creeping effects, thus yielding accurate molten salt thermal conductivity. The MPR technique is first calibrated using standard molten materials including paraffin wax and sulfur. It is then applied on measuring pure nitrate salts (NaNO3 and KNO3), solar salt (NaNO3–KNO3 mixture), and chloride salt (NaCl–KCl–MgCl2). The measurement results are compared with data from literature, especially those obtained from laser flash analysis (LFA). Our results demonstrate that the MPR is a convenient and reliable technique of measuring thermal conductivity of molten salts. Accurate thermal conductivity data of molten salts will be valuable in developing the next-generation high-temperature thermal energy storage and conversion systems. © 2023, CC BY.

关键词： Sodium nitrate

Manipulating Fano coupling in an opto-thermoelectric field

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arXiv 2024年

作者： Lin, Linhan Lepeshov, Sergey Krasnok, Alex Huang, Yu Jiang, Taizhi Peng, Xiaolei Korgel, Brian A. Alu, Andrea Zheng, Yuebing State Key Laboratory of Precision Measurement Technology and Instruments Department of Precision Instrument Tsinghua University Beijing100084 China Department of Electrical and Photonics Engineering DTU Electro Technical University of Denmark Building 343 Kgs. LyngbyDK-2800 Denmark Department of Electrical and Computer Engineering Florida International University MiamiFL33174 United States School of Physics and Electronics Hunan University Changsha410082 China Mc Ketta Department of Chemical Engineering The University of Texas at Austin AustinTX78712 United States Materials Science & Engineering Program Texas Materials Institute The University of Texas at Austin AustinTX78712 United States Department of Electrical and Computer Engineering The University of Texas at Austin AustinTX78712 United States Advanced Science Research Center City University of New York New YorkNY10031 United States Physics Program Graduate Center City University of New York NY10016 United States Walker Department of Mechanical Engineering The University of Texas at Austin AustinTX78712 United States

Fano resonances in photonics arise from the coupling and interference between two resonant modes in structures with broken symmetry. They feature an uneven and narrow and tunable lineshape, and are ideally suited for optical spectroscopy. Many Fano resonance structures have been suggested in nanophotonics over the last ten years, but reconfigurability and tailored design remain challenging. Herein, we propose an all-optical "pick-and-place" approach aimed at assemble Fano metamolecules of various geometries and compositions in a reconfigurable manner. We study their coupling behavior by in-situ dark-field scattering spectroscopy. Driven by a light-directed opto-thermoelectric field, silicon nanoparticles with high quality-factor Mie resonances (discrete states) and low-loss BaTiO3 nanoparticles (continuum states) are assembled into all-dielectric heterodimers, where distinct Fano resonances are observed. The Fano parameter can be adjusted by changing the resonant frequency of the discrete states or the light polarization. We also show tunable coupling strength and multiple Fano resonances by altering the number of continuum states and discrete states in dielectric heterooligomers. Our work offers a general design rule for Fano resonance and an all-optical platform for controlling Fano coupling on demand. Copyright © 2024, The Authors. All rights reserved.

关键词： Light polarization

A materials Foundation Model via Hybrid Invariant-Equivariant Architectures

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arXiv 2025年

作者： Yan, Keqiang Bohde, Montgomery Kryvenko, Andrii Xiang, Ziyu Zhao, Kaiji Zhu, Siya Kolachina, Saagar Sarıtürk, Doğuhan Xie, Jianwen Arróyave, Raymundo Qian, Xiaoning Qian, Xiaofeng Ji, Shuiwang Department of Computer Science & Engineering Texas A&M University College StationTX United States Department of Electrical & Computer Engineering Texas A&M University College StationTX United States Department of Materials Science & Engineering Texas A&M University College StationTX United States Lambda Inc. United States J. Mike Walker’66 Department of Mechanical Engineering Texas A&M University College StationTX United States Wm Michael Barnes’64 Department of Industrial and Systems Engineering Texas A&M University College StationTX United States Brookhaven National Laboratory UptonNY United States Department of Physics & Astronomy Texas A&M University College StationTX United States

materials foundation models can predict energy, force, and stress of materials and enable a wide range of downstream discovery tasks. A key design choice involves the trade-off between invariant and equivariant architectures. Invariant models offer computational efficiency but may not perform well when predicting high-order outputs. In contrast, equivariant models can capture high-order symmetries, but are computationally expensive. In this work, we propose HIENet, a hybrid invariant-equivariant foundation model that integrates both invariant and equivariant message passing layers. HIENet is designed to achieve superior performance with considerable computational speedups over prior models. Experimental results on both common benchmarks and downstream materials discovery tasks demonstrate the efficiency and effectiveness of HIENet. © 2025, CC BY-NC-SA.

关键词： Prediction models

Plasma Surface Treatment of Cocr and Nicr Alloys for Dental Applications: A Comparative Study of Tin Thin Film Plasma Deposition Techniques

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SSRN

SSRN 2024年

作者： Balica, Naasson Matheus Pereira Almeida, Larissa Solano Rossino, Luciana Sgarbi Pupim, Denise Monção, Renan Matos Costa, Thércio Henrique de Carvalho Santos, Rafaela Luiz Pereira Sousa, Rômulo Ribeiro Magalhães Nunes, Lívio César Cunha Federal University of Piauí Technology Center Graduate Program in Materials Science and Engineering Avenida Universitária s/n Ininga PI Teresina Brazil Federal University of São Carlos Graduate Program in Materials Science SP Sorocaba Brazil University of São Paulo Ribeirão Preto School of Dentistry Avenida do Café SP Ribeirão Preto Brazil Federal University of Rio Grande do Norte Technology Center Department of Mechanical Engineering University Campus Natal RN Lagoa Nova Brazil

Cobalt-chromium and nickel-chromium metal alloys have been widely used as biomaterials in the dental field due to their excellent physical-mechanical properties and biocompatibility, as well as the low cost of the material. However, in unfavorable environments, such as the oral cavity, these dental prostheses composed of these alloys can suffer alterations in their structure where they can undergo rapid changes with the surface corrosion process, which can vary with pH and temperature, typically related to changes in the patient's diet. The aim of this work is to carry out a comparative study between the cathodic cage (CC) and hollow cathode (HC) methods, in which a plasma deposition treatment of titanium nitride (TiN) thin films was carried out on CoCr and NiCr samples, in order to subsequently evaluate their surface characteristics and tribological properties in relation to each method. The samples were characterized using X-ray diffractometry (XRD), scanning electron microscopy (SEM/EDS) and micro abrasive wear tests on each sample from the three groups of alloys mentioned. It was observed that the TiN films provided greater resistance to the wear mechanism of all the samples, where through the characterizations, it can be inferred that the two types of treatments carried out on the samples are suitable for dental applications. © 2024, The Authors. All rights reserved.

关键词： Chromium alloys

Investigation of different membrane porosities on the permeate flux of direct contact membrane distillation 6th

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Investigation of different membrane porosities on the permea...

6th International Conference on Composite materials and Material engineering, ICCMME 2021

作者： Elrasheedy, Asmaa Rabie, Mohammed Elshazly, Ahmed Bassyouni, Mohamed El-Moneim, Ahmed Abd Kady, Marwa El Alexandria21934 Egypt Department of Chemical Engineering Faculty of Engineering Port Said University Port Said42526 Egypt Mechanical Power Engineering Department Mansoura University El-Mansoura35516 Egypt Chemical Engineering Department Faculty of Engineering Alexandria University Alexandria21544 Egypt Materials Science Program Zewail University of Science and Technology City of Science and Technology October Gardens 6th of October Giza12578 Egypt Materials Science and Engineering Department Egypt-Japan University of Science and Technology NewBorg El-Arab Alexandria21934 Egypt Institute of Basic and Applied Sciences Egypt-Japan University of Science and Technology New Borg El-Arab Alexandria21934 Egypt Borg El-Arab City Alexandria21934 Egypt

ISBN: (纸本)9783035718195

In the present study the surface morphology of electrospun fibers at different polystyrene (PS) solution concentration was studied by SEM imaging to determine the best PS solution concentration yielding continuous uniform beadles fibers. Contact angle measurements of the optimum fabricated PS-18 membrane confirmed the super hydrophobic property of the membrane that exhibited a static water contact angle of 145o . Numerical investigation of the performance of PS-18 membrane at different membrane thicknesses and porosities on direct contact membrane distillation showed that increasing the membrane porosity increases the permeate flux considerably. © 2021 Trans Tech Publications Ltd, Switzerland.

关键词： Polystyrenes