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Microscopic Origin of Capillary Force Balance at Contact Line

Physical Review Letters 2020年第12期124卷 125502-125502页

作者： JingCun Fan Joël De Coninck HengAn Wu FengChao Wang CAS Key Laboratory of Mechanical Behavior and Design of Materials Department of Modern Mechanics CAS Center for Excellence in Complex System Mechanics University of Science and Technology of China Hefei 230027 China Laboratory of Surface and Interfacial Physics (LPSI) University of Mons 7000 Mons Belgium

We investigate the underlying mechanism of capillary force balance at the contact line. In particular, we offer a novel approach to describe and quantify the capillary force on the liquid in coexistence with its vapor phase, which is crucial in wetting and spreading dynamics. Its relation with the interface tension is elucidated. The proposed model is verified by our molecular dynamics simulations over a wide contact angle range. Differences in capillary forces are observed in evaporating droplets on homogeneous and decorated surfaces. Our findings not only provide a theoretical insight into capillary forces at the contact line, but also validate Young’s equation based on a mechanical interpretation.

关键词： Capillary interactions Wetting Liquid-solid interfaces

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Effect of off-nominal channel thickness for MITR LEU conversion

Effect of off-nominal channel thickness for MITR LEU convers...

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2019 Transactions of the American Nuclear Society, ANS 2019

作者： Allen, Dakota Dave, Akshay J. Sun, Kaichao Hu, Lin-Wen Pham, Son H. Jaluvka, David Wilson, Erik H. Massachusetts Institute of Technology Nuclear Reactor Laboratory 138 Albany St Cambridge02139 United States Argonne National Laboratory Nuclear Science and Engineering Division 9700 Cass Avenue LemontIL60439 United States

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Energy stable arbitrary order ETD-MS method for gradient flows with Lipschitz nonlinearity

arXiv

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arXiv 2021年

作者： Chen, Wenbin Wang, Shufen Wang, Xiaoming Shanghai Key Laboratory for Contemporary Applied Mathematics School of Mathematical Sciences Fudan University Shanghai200433 China School of Mathematical Sciences Fudan University Shanghai200433 China SUSTech International Center for Mathematics Department of Mathematics Guangdong Provincial Key Laboratory of Computational Science and Material Design National Center for Applied Mathematics Shenzhen Southern University of Science and Technology Shenzhen518055 China

We present a methodology to construct efficient high-order in time accurate numerical schemes for a class of gradient flows with appropriate Lipschitz continuous nonlinearity. There are several ingredients to the strategy: the exponential time differencing (ETD), the multi-step (MS) methods, the idea of stabilization, and the technique of interpolation. They are synthesized to develop a generic kth order in time efficient linear numerical scheme with the help of an artificial regularization term of the form Aτk∂t∂ Lp(k)u where L is the positive definite linear part of the flow, τ is the uniform time step-size. The exponent p(k) is determined explicitly by the strength of the Lipschitz nonlinear term in relation to L together with the desired temporal order of accuracy k. To validate our theoretical analysis, the thin film epitaxial growth without slope selection model is examined with a fourth-order ETD-MS discretization in time and Fourier pseudo-spectral in space discretization. Our numerical results on convergence and energy stability are in accordance with our theoretical results. Copyright © 2021, The Authors. All rights reserved.

关键词： Film growth

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Out-of-pile performances of Zr-Sn-Nb-Fe alloys for PWR fuel cladding 4

Out-of-pile performances of Zr-Sn-Nb-Fe alloys for PWR fuel ...

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2020 4th International Conference on Material science and technology, ICMST 2020

作者： Zhuo, H. Yang, Z.B. Cheng, Z.Q. Yang, Y.F. Zhao, W.J. Nuclear Fuel and Material Research Sub-Institute Nuclear Power Institute of China 328 Huayang Changshun Avenue Section 1 Shuangliu County Chengdu City Sichuan Province China Science and Technology on Reactor Fuel and Materials Laboratory Nuclear Power Institute of China 328 Huayang Changshun Avenue Section 1 Shuangliu County Chengdu City Sichuan Province China

The safety and reliability of Pressure Water reactors (PWRs) is closely related to the performances of zirconium (Zr) alloy as fuel rod cladding material. Zr-Sn-Nb-Fe series alloys are one of the important directions for continuous improvement of zirconium alloys for high burn-up fuel element claddings. Two new zirconium alloys, N1(Zr-0.5Sn-0.15Nb-0.5Fe-0.25V) and N2(Zr-0.2Sn-1.3Nb-0.1Fe-0.05V) have been developed to use as advanced PWR fuel rod cladding materials through the studies of the corrosion behavior of Zr-Sn-Nb-Fe Alloys, the composition optimization, the preparation of claddings and the out-of-pile performances and in-pile tests of new zirconium alloys. The results are obtained by out-of-pile performance tests of two Zr alloy claddings. Transmission Electron Microscopy (TEM) results shown that fine and uniform distribution of β-Nb and/or ZrFeV(Nb) particles could lead to excellent out-of-pile corrosion resistance. Autoclave testing in 360 °C/18.6 MPa pure water, 60 °C/18.6 MPa/70 ppm Li+ aqueous solution and 360 °C/18.6 MPa/1000 ppm B3+/3.5 ppm Li+ aqueous solution indicated that both of N1 and N2 alloys possessed better corrosion resistance than Zr-4 alloy. The hydrogen uptake results of two kinds of alloys from corrosion reactions under various corrosion conditions showed hydrogen uptake increased with the exposure time or oxide thickness, and hydrogen uptake rate of the new alloys after long-term corrosion are lower than Zr-4. Moreover, the new alloys have demonstrated superior or similar out-of-pile tensile, burst and creep properties relative to Zr-4. © 2020 Institute of Physics Publishing. All rights reserved.

关键词： Iron alloys

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A General and Mild Two-Step Strategy Using Bioderived Diols and CO2for Chemically Recyclable Polycarbonates and Closed-Loop CO2Fixation

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Angewandte Chemie 2025年

作者： Jiaming Tian Nikos Hadjichristidis Xin Wang Zhengbiao Zhang State and Local Joint Engineering Laboratory for Novel Functional Polymeric Materials Jiangsu Key Laboratory of Advanced Functional Polymer Materials Suzhou Key Laboratory of Macromolecular Design and Precision Synthesis College of Chemistry Chemical Engineering and Materials Science Soochow University Suzhou 215123 China Polymer Synthesis Laboratory KAUST Catalysis Center Physical Sciences and Engineering Division King Abdullah University of Science and Technology (KAUST) Thuwal 23955 Saudi Arabia State Key Laboratory of Radiation Medicine and Protection Soochow University Suzhou 215123 China

Developing chemically recyclable polymers using CO 2 and sustainable co-feedstocks is an important strategy for achieving carbon-neutral production of new polymers and mitigating plastic pollution. Herein, a series of six-membered cyclic carbonate monomers with different alkyl α -substituents were synthesized using CO 2 and bioderived 1,3-alkanediol as raw materials at room temperature and atmospheric pressure. The organocatalytic ring-opening polymerization was systematically studied using a range of common and readily available organocatalysts. Phosphazene base ( t -BuP 2 ) was identified as the most effective catalyst, offering excellent control over the entire polymerization. The regioselectivity of the synthesized polycarbonates, ranged from 0.74 to 0.99, with the highest value achieved when the side group was isopropyl (highest steric hindrance). Notably, the α -substituent in the monomers reduced the ring strains, allowing the resulting polycarbonates to be fully recycled to the monomers without decarboxylation. The recycling process effectively traps CO 2 in a closed loop between monomers and polymers, preventing its release into the atmosphere. The alkyl side groups enhanced the hydrophobicity of the polycarbonates, thereby reducing the likelihood of CO 2 release through hydrolysis during their lifecycle, achieving a robust CO 2 closed-loop fixation. The utility of CO 2 -based aliphatic polycarbonates as adhesives and the ability of copolymerization with l -lactide were explored.

关键词： Adhesives Chemically recyclable polycarbonates CO2 closed-loop fixation Ring-opening polymerization

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Synthesis and characterization of In 4 Sn 3 O 12

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Ceramics International 2025年

作者： Weilong Zhong Jishu Zeng Long Hu Jin qi Yang Min Lin Xueling Hu Shengkui Zhong Lili Wang School of Electronic Engineering Guangxi University of Science and Technology Liuzhou 545006 China School of Green Building and Low-carbon technology Guangxi Technological College of Machinery and Electricity Nanning 530007 China National Engineering Laboratory for Efficient Utilization of Indium and Tin Resources Liuzhou 545006 China Liuzhou Huaxi Design &Research Institute of Nonferrous Metals Co. Ltd. Liuzhou 545006 China

In 4 Sn 3 O 12 acts as a secondary phase influencing the performance of indium tin oxide (ITO) and is a promising candidate for transparent conductive materials. This study successfully synthesized In 4 Sn 3 O 12 via liquid-phase co-precipitation and calcination, comparing it with the conventional solid-state method. The influence of different initial raw materials on their crystal structure, microstructure, oxidation states, and thermal properties was investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and thermogravimetric-differential scanning calorimetry (TG-DSC). The In 4 Sn 3 O 12 obtained via liquid-phase co-precipitation and calcination exhibits a morphology and particle size comparable to that of the solid-state method but features a higher concentration of oxygen vacancies . This study is the first to confirm that the formation of In 4 Sn 3 O 12 is an endothermic process (+57.11 kJ/mol) through calorimetric measurements, aligning with theoretical predictions (+55.95 kJ/mol). Thermal management analysis identified 1380°C as the optimal temperature for pure In 4 Sn 3 O 12 synthesis. This study provides essential thermodynamic data for further exploration of its formation and offers new insights into the preparation of In 4 Sn 3 O 12 for application as a transparent conductive material.

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Optimizing blood-brain barrier permeability in KRAS inhibitors: A Structure-constrained molecular generation approach

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Journal of Pharmaceutical Analysis 2025年

作者： Xia Sheng Yike Gui Jie Yu Yitian Wang Zhenghao Li Xiaoya Zhang Yuxin Xing Yuqing Wang Zhaojun Li Mingyue Zheng Liquan Yang Xutong Li Drug Discovery and Design Center State Key Laboratory of Drug Research Shanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai 201203 China University of Chinese Academy of Sciences Beijing 100049 China Nanjing University of Chinese Medicine Nanjing 210023 China Lingang Laboratory Shanghai 200031 China School of Information Science and Technology ShanghaiTech University Shanghai 201210 China Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology ShanghaiTech University Shanghai 201210 China School of Pharmaceutical Science and Technology Hangzhou Institute for Advanced Study Hangzhou 330106 China College of Computer and Information Engineering Dezhou University Dezhou Shandong 253023 China College of Agriculture and Biological Science Dali University Dali Yunnan 671003 China

Kirsten rat sarcoma viral oncogene homolog (KRAS) protein inhibitors are a promising class of therapeutics, but research on molecules that effectively penetrate the blood-brain barrier (BBB) remains limited, which is crucial for treating central nervous system (CNS) malignancies. Although molecular generation models have recently advanced drug discovery, they often overlook the complexity of biological and chemical factors, leaving room for improvement. In this study, we present a structure-constrained molecular generation workflow designed to optimize lead compounds for both drug efficacy and drug absorption properties. Our approach utilizes a variational autoencoder (VAE) generative model integrated with reinforcement learning for multi-objective optimization. This method specifically aims to enhance BBB permeability while maintaining high-affinity substructures of KRAS inhibitors. To support this, we incorporate a specialized KRAS BBB predictor based on active learning and an affinity predictor employing comparative learning models. Additionally, we introduce two novel metrics, the knowledge-integrated reproduction score (KIRS) and the composite diversity score (CDS), to assess structural performance and biological relevance. Retrospective validation with KRAS inhibitors, AMG510 and MRTX849, demonstrates the framework’s effectiveness in optimizing BBB permeability and highlights its potential for real-world drug development applications. This study provides a robust framework for accelerating the structural enhancement of lead compounds, advancing the drug development process across diverse targets.

关键词： KRAS inhibitors Drug design Blood-brain barrier permeability Molecular optimization Deep learning Generation models

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The progress in the verification of key technologies for floating structures near islands and reefs 30

The progress in the verification of key technologies for flo...

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30th International Ocean and Polar Engineering Conference, ISOPE 2020

作者： Wu, Yousheng Ding, Jun Gu, Xuekang Tian, Chao Ye, Yonglin Cheng, Xiaoming Ni, Xinyun Sun, Ze Tang, Minggang Chen, Yuchao Wu, Xiaofeng Wang, Xueliang Xu, Chun Zheng, Wenhui Lu, Zhen Li, Zilin Wang, Cheng Ji, Chunyan Cheng, Yong Cui, Jie Zheng, Xiongbo Ma, Li Sun, Mingxian Zhou, Guoping China Ship Scientific Research Center Wuxi China Jiangsu University of Science and Technology Zhenjiang China Harbin Engineering University Harbin China State Key Laboratory for Marine Corrosion and Protection Luoyang Ship Material Research Institute Qingdao China Shanghai Merchant Ship Design and Research Institute Shanghai China

ISBN: (纸本)9781880653845

In 2019 a "Scientific Research & Demonstration Platform" was deployed near island and reefs in South China Sea by a joint research group of 7 institutes and universities in China. It is a simplified small model of a two-module semi-submersible-type VLFS. The test in site will last for at least one year for validation of the developed key technologies of design and behavior predictions of floating structures deployed near islands and reefs. An integrated information system was set up to continuously collect and inspect the data of the encountered waves, structure responses, connector forces, mooring line forces, anti-corrosion status of the platform;and the performance efficiencies of a floating breakwater nearby and a wave energy conversion attached on the breakwater. In this paper, the status of the on-site measurements and validations of the key technologies are briefly reviewed. © 2020 by the International Society of Offshore and Polar Engineers (ISOPE).

关键词： Wave energy conversion

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Corrigendum to "A new unified asymptotic stress field solution for blunt and sharp notches subjected to mixed mode loading"

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International Journal of Mechanical sciences 2021年 197卷

作者： Mirzaei, A.M. Ayatollahi, M.R. Bahrami, B. Berto, F. Fatigue and Fracture Research Laboratory Center of Excellence in Experimental Solid Mechanics and Dynamics School of Mechanical Engineering Iran University of Science and Technology NarmakTehran16846 Iran NTNU Department of Engineering Design and Materials Richard Birkelands vei 2b Trondheim7491 Norway

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Rapid plutonium recovery from high-acidity spent fuel solution using quaternary ammonium-functionalized silica resin

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Chemical Engineering Journal 2025年

作者： Ningchao Zheng Linxin Zheng Qiang Wu Wenlong Li Xuexiang He Lifeng Chen Xiangbiao Yin Watabe Hiroshi Yuezhou Wei School of Nuclear Science and Technology Key Laboratory of Advanced Nuclear Energy Design and Safety Ministry of Education University of South China 28 Changsheng West Road Hengyang 421001 PR China Cyclotron and Radioisotope Center Tohoku University 6-3 Aoba Sendai 980-8578 Japan

Recovering plutonium from high-acidity spent fuel solutions is a great challenge, but it is critical to the sustainable development of nuclear energy. In this study, we develop a strongly basic anion-exchange resin, SiPyR-N4, by polymerizing 4-vinylpyridine onto porous silica followed by methylation with dimethyl sulfate. Employing Th(IV) as a low-radioactive surrogate for Pu(IV), the SiPyR-N4 exhibits rapid Th(IV) uptake kinetics, reaching equilibrium within 10 min, while showing negligible adsorption toward competing cations commonly present in spent fuel. Adsorption isotherm and kinetic analyses confirm monolayer chemisorption behavior for Th(IV) on SiPyR-N4. Notably, actual Pu(IV) adsorption tests indicate that the adsorption behavior of SiPyR-N4 on Pu(IV) is similar to that of Th(IV), but with a larger distribution coefficient (193.7 mL/g) and adsorption capacity (36.7 mg/g) for Pu(IV). Mechanistic studies reveal that under high HNO 3 media, Th(IV) and Pu(IV) form anionic nitrate complexes, which are selectively captured by the SiPyR-N4 quaternary ammonium groups via electrostatic interactions. This work provides an effective strategy for Pu(IV) recovery from spent fuel solution and advances the development of nuclear fuel recycling technology.

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