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

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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Recent advances in electronic devices for monitoring and modulation of brain

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Nano Research 2021年第9期14卷 3070-3095页

作者： Yong Won Kwon Yoon Sun Jun Young-Geun Park Jiuk Jang Jang-Ung Park Nano Science Technology Institute Department of Materials Science and EngineeringYonsei UniversitySeoul 03722Republic of Korea Center for Nanomedicine Institute for Basic Science(IBS)Seoul 03722Republic of Korea Graduate Program of Nano Biomedical Engineering(NanoBME) Advanced Science InstituteYonsei UniversitySeoul 03722Republic of Korea

The brain is actuated by billions of neurons with trillions of interconnections that regulate human *** the mechanisms of these systems that induce sensory reactions and respond to disease remains one of the greatest challenges in science,engineering,and *** advances in nanomaterials and nanotechnologies have led to the extensive research of electronic devices for brain interfaces to better understand the neural activities of the brains complex nervous *** development of sensor devices for monitoring the physiological signals of the brain related to traumatic injury status has accompanied by the progress of electronic neural probes in *** addition,these neurological and stereotactic surgical revolutions hold immense potential for clinical analysis of pharmacological systems within cerebral ***,we review the progress of electronic devices interfacing with brain in terms of the materials,fabrication technologies,and device *** activity can be measured and modulated by brain probes based on newly developed nanofabrication ***,in vivo pathological monitoring of the brain and pharmacological assessment has been developed in miniaturized and wireless *** also consider the key challenges and prospects for further development,and explore the future directions emerging in the latest research.

关键词： neural interfaces neural recording neuromodulation intracranial pressure monitoring microfluidic drug delivery

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Cascaded multiparameter quantum metrology

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Physical Review A 2025年第1期111卷 012618-012618页

作者： Gregory Krueper Lior Cohen Juliet T. Gopinath Department of Physics University of Colorado Boulder Boulder Colorado 80309 USA Department of Electrical Computer and Energy Engineering University of Colorado Boulder Boulder Colorado 80309 USA Materials Science and Engineering Program University of Colorado Boulder Boulder Colorado 80309 USA

We present an innovative, platform-independent concept for multiparameter sensing where the measurable parameters are in series, or cascaded, enabling measurements as a function of position. With temporally resolved detection, we show that squeezing can give a quantum enhancement in sensitivity over that of classical states by a factor of e2r, where r≈1 is the squeezing parameter. As an example, we have modeled an interferometer that senses multiple phase shifts along the same path, demonstrating a maximal quantum advantage by combining a coherent state with squeezed vacuum. Further classical modeling with up to 100 phases shows linear scaling potential for adding nodes to the sensor. The approach can be applied to remote sensing, geophysical surveying, and infrastructure monitoring.

关键词： Interferometers

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Optothermally Assembled Nanostructures

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Accounts of materials Research 2021年第5期2卷 352-363页

作者： Jingang Li Yuebing Zheng Materials Science&Engineering Program Texas Materials Instituteand Walker Department of Mechanical EngineeringThe University of Texas at AustinAustinTexas 78712United States

CONSPECTUS:Nanofabrication is one of the core techniques in rapidly evolving nanoscience and *** top-down nanofabrication approaches such as photolithography and electron beam lithography can produce high-resolution nanostructures in a robust ***,these methods usually involve multistep processing and sophisticated instruments and have difficulty in fabricating three-dimensional complex structures of multiple materials and ***,bottom-up techniques have emerged as promising alternatives to fabricating nanostructures via the assembly of individual building *** comparison to top-down lithographical methods,bottom-up assembly features the on-demand construction of superstructures with controllable configurations at single-particle *** size,shape,and composition of chemically synthesized building blocks can also be precisely tailored down to the atomic scale to fabricate multimaterial architectural structures of high *** techniques have been reported to assemble individual nanoparticles into complex structures,such as self-assembly,DNA nanotechnology,patchy colloids,and optically controlled *** them,the optically controlled assembly has the advantages of remote control,site-specific manipulation of single components,applicability to a wide range of building blocks,and arbitrary configurations of the assembled *** this Account,we provide a concise review of our contributions to the optical assembly of architectural materials and structures using discrete nanoparticles as the building *** exploiting entropically favorable optothermal conversion and controlling optothermal−matter interactions,we have developed optothermal assembly techniques to manipulate and assemble individual *** techniques can be operated both in solution and on solid ***,we discuss the opto-thermoelectric assembly(OTA)of colloidal particles into superstructures by co

关键词： structures architectural printing

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Evolution of hierarchical petal-like 3D SnS2 as high-performance electrode materials for supercapacitor applications

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materials Today: Proceedings 2022年 67卷 1039-1042页

作者： Kumar, Niraj Bhusan Sahoo, Bibhuti Chandra Sahu, Krushna Kumar Sahoo, Naresh Naik, Brundabana Soam, Ankur Kumar, Rahul Tripathi, Abhishek Kumar Sahoo, Prasanta Maharashtra Pune 411025 India Department of Mechanical Engineering Siksha ‘O’ Anusandhan Deemed to be University Odisha Bhubaneswar 751030 India Department of Chemistry Environmental Science and Technology Program Siksha ‘O’ Anusandhan Deemed to be University Odisha Bhubaneswar 751030 India Department of Energy Science and Engineering IIT Delhi New Delhi 110016 India Department of Metallurgical and Materials Engineering Malaviya National Institute of Technology Jaipur Jaipur 302017 India

A simple one-step solvothermal approach has been adopted for the synthesis of SnS2. SEM shows hierarchically SnS2 with petal-like 3-dimensional layer structures because of this process. In this investigation, the as-prepared electrode material have an excellent specific capacitance of 721F g−1 at 1 mVs−1, indicating extraordinary performance. The improved electrochemical performance is because to unique ultrathin petal discrete structure, which provides increased electrolyte/electrode interface, high active sites, rapid ion/electron transfer, and short diffusion distances. A manufactured symmetric solid-state supercapacitor (SSC) device also has a large capacity to operate commercial LEDs, which allows for the assessment of its practical applicability in device-level application. According to the findings of this work, suitably layered 3D SnS2 electrode materials could be a promising route for the development of environmentally friendly energy storage applications. © 2022

关键词： Supercapacitor

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Diffractive Imaging of Transient Electronic Coherences in Molecules with Electron Vortices

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Physical Review Letters 2025年第7期134卷 073001-073001页

作者： Haowei Wu Haiwang Yong Department of Chemistry and Biochemistry University of California San Diego La Jolla California 92093 USA Program in Materials Science and Engineering University of California San Diego La Jolla California 92093 USA

Direct imaging of transient electronic coherences in molecules has been challenging, with the potential to control electron motions and influence reaction outcomes. We propose a novel time-resolved vortex electron diffraction technique to spatially resolve transient electronic coherences in isolated molecules. By analyzing helical dichroism diffraction signals, the contribution of electronic populations cancels out, isolating the purely electronic coherence signals. This allows direct monitoring of the time evolution and decoherence of transient electronic coherences in molecules.

关键词： Molecules

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Wave propagation in meta-sandwich beams 16

Wave propagation in meta-sandwich beams

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Health Monitoring of Structural and Biological Systems XVI 2022

作者： Joubaneh, Eshagh Farzaneh Ma, Jihong Department of Mechanical Engineering University of Vermont BurlingtonVT05405 United States Materials Science Program University of Vermont BurlingtonVT05405 United States

ISBN: (数字)9781510649729

ISBN: (纸本)9781510649712

Acoustoelastic metamaterials are widely used as composite cores in sandwich beams. However, discussions on the application of metamaterials in face sheets have been sporadic. In this work, we parametrically explore the dynamic behaviors of sandwich beams with metamaterials as face sheets. In addition to the capability of phonon dispersion modulation using periodic face sheets, the relative positions of top and bottom face sheets can further break their spatial symmetry and thus opens more bandgaps that are not achievable with one-dimensional periodic beams. Our study has implications for the design of sandwich beams to mitigate damages induced by vibrations in various engineering and industrial applications. © 2022 SPIE

关键词： Metamaterials

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Boosting Thermoelectric Performance in Nanocrystalline Ternary Skutterudite Thin Films through Metallic CoTe2 Integration

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ACS Applied materials and Interfaces 2024年第12期16卷 14770-14780页

作者： Jarwal, Bhawna Abbas, Suman Chou, Ta-Lei Vailyaveettil, Suneesh M. Kumar, Ashutosh Quadir, Shaham Ho, Thi-Thong Wong, Deniz P. Chen, Li-Chyong Chen, Kuei-Hsien Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei10617 Taiwan International Graduate Program of Molecular Science and Technology National Taiwan University Taipei10617 Taiwan Institute of Atomic and Molecular Sciences Academia Sinica Taipei10617 Taiwan Center for Condensed Matter Sciences National Taiwan University Taipei10617 Taiwan Department of Physics National Central University Taoyuan32001 Taiwan Department of Materials Science and Metallurgical Engineering Indian Institute of Technology Bhilai Chhattisgarh Durg491001 India GoldenCO80401 United States Helmholtz-Zentrum Berlin für Materialien und Energie Hahn-Meitner-Platz 1 BerlinD-14109 Germany Department of Physics National Taiwan University Taipei10617 Taiwan Center of Atomic Initiative for New Materials National Taiwan University Taipei10617 Taiwan

Metal-semiconductor nanocomposites have emerged as a viable strategy for concurrently tailoring both thermal and electronic transport properties of established thermoelectric materials, ultimately achieving synergistic performance. In this investigation, a series of nanocomposite thin films were synthesized, embedding metallic cobalt telluride (CoTe2) nanophase within the nanocrystalline ternary skutterudite (Co(Ge1.22Sb0.22)Te1.58 or CGST) matrix. Our approach harnessed composition fluctuation-induced phase separation and in situ growth during thermal annealing to seamlessly integrate the metallic phase. The distinctive band structures of both materials have developed an ohmic-type contact characteristic at the interface, which raised carrier density considerably yet negligibly affected the mobility counterpart, leading to a substantial improvement in electrical conductivity. The intricate balance in transport properties is further influenced by the metallic CoTe2 phase’s role in diminishing lattice thermal conductivity. The presence of the metallic phase instigates enhanced phonon scattering at the interface boundaries. Consequently, a 2-fold enhancement in the thermoelectric figure of merit (zT ∼ 1.30) is attained with CGST-7 wt. % CoTe2 nanocomposite film at 655 K compared to that of pristine CGST. © 2024 The Authors. Published by American Chemical Society.

关键词： Nanocomposites

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Effect of serrated grain boundary on tensile and creep properties of a precipitation strengthened high entropy alloy

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science and Technology of Advanced materials 2023年第1期24卷 Article: 2158043页

作者： Lee, Jhuo-Lun Wang, Pei-Te Lo, Kai-Chi Shen, Pai-Keng Tsou, Nien-Ti Kakehi, Koji Murakami, Hideyuki Tsai, Che-Wei Gorsse, Stéphane Yeh, An-Chou High Entropy Materials Center National Tsing Hua University Hsinchu Taiwan Program in Prospective Functional Materials Industry National Tsing Hua University Hsinchu Taiwan Department of Materials Science and Engineering National Tsing Hua University Hsinchu Taiwan Department of Materials Science and Engineering National Yang Ming Chiao Tung University Hsinchu Taiwan Department of Mechanical Engineering Tokyo Metropolitan University Tokyo Hachiojishi Japan Research Center for Structural Materials National Institute for Materials Science Tsukuba Japan Department of Nanoscience and Nanoengineering Waseda University Tokyo Shinjuku Japan CNRS University of Bordeaux Bordeaux INP ICMCB UMR 5026 Pessac France

In this study, tensile and creep deformation of a high-entropy alloy processed by selective laser melting (SLM) has been investigated;hot ductility drop was identified at first, and the loss of ductility at elevated temperature was associated with intergranular fracture. By modifying the grain boundary morphology from straight to serration, the hot ductility drop issue has been resolved successfully. The serrated grain boundary could be achieved by reducing the cooling rate of solution heat treatment, which allowed the coarsening of L12 structured γ′ precipitates to interfere with mobile grain boundaries, resulting in undulation of the grain boundary morphology. Tensile and creep tests at 650°C were conducted, and serrated grain boundary could render a significant increase in tensile fracture strain and creep rupture life by a factor of 3.5 and 400, respectively. Detailed microstructure analysis has indicated that serrated grain boundary could distribute strains more evenly than that of straight morphology. The underlying mechanism of deformation with grain boundary serration was further demonstrated by molecular dynamic simulation, which has indicated that serrated grain boundaries could reduce local strain concentration and provide resistance against intergranular cracking. This is the first study to tackle the hot ductility drop issue in a high-entropy alloy fabricated by SLM;it can provide a guideline to develop future high-entropy alloys and design post heat treatment for elevated temperature applications. © 2023 The Author(s). Published by National Institute for materials science in partnership with Taylor & Francis Group.

关键词： Grain boundaries

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Insights into the Structural and Thermodynamic Instability of Ni-Rich NMC Cathode

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ACS Sustainable Chemistry and engineering 2023年第18期11卷 6978-6987页

作者： Tran, Ngoc Thanh Thuy Lin, Che-An Lin, Shih-Kang Research Center National Cheng Kung University Tainan701 Taiwan Department of Materials Science and Engineering National Cheng Kung University Tainan701 Taiwan Program on Smart and Sustainable Manufacturing Academy of Innovative Semiconductor and Sustainable Manufacturing National Cheng Kung University Tainan70101 Taiwan

The Ni-rich LiNi1-x-yMnxCoyO2 (NMC) layered oxides have been promising materials to replace the LiCoO2 commercial cathode due to their high operation voltages, low cost, and enhanced capacity. However, structural instability is the main drawback of the Ni-rich NMC system, leading to capacity fading, which prevents its commerce application. While numerous efforts have been made to comprehend and overcome this issue, there remains a lack of systematic phase stability analysis which is an essential factor to be addressed. Herein, systematic first-principles calculations were performed in this study to reveal the structural, oxidation, and phase stability of Ni-rich NMC during delithiation. This is the first report on competing phases of Ni-rich NMC at various states of charge (SoCs). The compounds with the spinel and rock salt structures formed during delithiation and oxygen evolution takes place at highly delithiation cases, which are likely the origins of capacity fading and crack formation at the surface. This work also outlined the thermodynamic foundation of doping and oxidation state gradient-based core-shell strategies for resolving the instability and enhancing the capacity retention of Ni-rich NMC layered oxides as cathode materials in Li-ion batteries. © 2023 American Chemical Society.

关键词： Cathodes

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