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Impact of Carbon Chain Structures in the Backbone on the Flexibility of Modified Polyarylene Sulfide Resins: Molecular Dynamics Simulations and Mesoscopic Analysis

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chinese Journal of Polymer Science 2024年第4期42卷 544-557页

作者： chi Zhang Rong Liu Jing-Yuan Liu Wen-Wei Jiang Key Laboratory of Fine Chemical Engineering and Functional Materials School of Chemical EngineeringSichuan UniversityChengdu610065China

In the domain of high-performance engineering polymers, the enhancement of mechanical flexibility in poly(phenylene sulfide) (PPS) resins has long posed a significant challenge. A novel molecular structure, designated as PP-He-IS, wherein imide rings and an aliphatic hexylene chain are covalently incorporated into the PPS backbone to enhance its flexibility, is introduced in this study. Molecular dynamics (MD) simulations are employed to systematically explore the effects of diversifying the backbone chain structures by substituting phenyl units with alkyl chains of varying lengths, referred to as PP-A-IS where “A” signifies the distinct intermediary alkyl chain configurations. Computational analyses reveal a discernable decrement in the glass transition temperature (Tg) and elastic modulus, counterbalanced by an increment in yield strength as the alkyl chain length is extended. Notably, the PP-He-IS variant is shown to exhibit superior yield strength while simultaneously maintaining reduced elastic modulus and Tg values, positioning it as an advantageous candidate for flexible PPS applications. Mesoscopic analyses further indicate that structures such as PP-He-IS, PP-Pe-IS, and PP-Bu-IS manifest remarkable flexibility, attributable to the presence of freely rotatable carbon-carbon single bonds. Experimental validation confirms that a melting temperature of 504 K which is lower than that of conventional PPS, and lower crystallinity are exhibited by PP-He-IS, thereby affording enhanced processability without compromising inherent thermal stability. Novel insights into the strategic modification of PPS for mechanical flexibility are thus furnished by this study, which also accentuates the pivotal role played by molecular dynamics simulations in spearheading high-throughput investigations in polymer material modifications.

关键词： Molecular dynamics simulations Polyarylene Sulfide Main-chain modifications Flexibility Aliphatic hexylene chain

Estimation of the anisotropy of hydraulic conductivity through 3D fracture networks using the directional geological entropy

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International Journal of Mining Science and Technology 2024年第2期34卷 137-148页

作者： Chuangbing Zhou Zuyang Ye chi Yao Xincheng Fan Feng Xiong School of Infrastructure Engineering Nanchang UniversityNanchang 330031China b School of Resource and Environmental Engineering Wuhan University of Science and TechnologyWuhan 430081China School of Engineering China University of GeosciencesWuhan 430074China

With an extension of the geological entropy concept in porous media,the approach called directional entrogram is applied to link hydraulic behavior to the anisotropy of the 3D fracture networks.A metric called directional entropic scale is used to measure the anisotropy of spatial order in different *** with the traditional connectivity indexes based on the statistics of fracture geometry,the directional entropic scale is capable to quantify the anisotropy of connectivity and hydraulic conductivity in heterogeneous 3D fracture *** to the numerical analysis of directional entrogram and fluid flow in a number of the 3D fracture networks,the hydraulic conductivities and entropic scales in different directions both increase with spatial order(i.e.,trace length decreasing and spacing increasing)and are independent of the dip *** a result,the nonlinear correlation between the hydraulic conductivities and entropic scales from different directions can be unified as quadratic polynomial function,which can shed light on the anisotropic effect of spatial order and global entropy on the heterogeneous hydraulic behaviors.

关键词： 3D fracture network Geological entropy Directional entropic scale Anisotropy Hydraulic conductivity

A hybrid memory architecture supporting fine-grained data migration

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Frontiers of Computer Science 2024年第2期18卷 31-41页

作者： Ye chi Jianhui YUE Xiaofei LIAO Haikun LIU Hai JIN National Engineering Research Center for Big Data Technology and System Services Computing Technology and System LabCluster and Grid Computing LabSchool of Computer Science and TechnologyHuazhong University of Science and TechnologyWuhan 430074China Department of Computer Science Michigan Technological UniversityMichigan 49931USA

Hybrid memory systems composed of dynamic random access memory(DRAM)and Non-volatile memory(NVM)often exploit page migration technologies to fully take the advantages of different memory *** previous proposals usually migrate data at a granularity of 4 KB pages,and thus waste memory bandwidth and DRAM *** this paper,we propose Mocha,a non-hierarchical architecture that organizes DRAM and NVM in a flat address space physically,but manages them in a cache/memory *** the commercial NVM device-Intel Optane DC Persistent Memory Modules(DCPMM)actually access the physical media at a granularity of 256 bytes(an Optane block),we manage the DRAM cache at the 256-byte size to adapt to this feature of *** design not only enables fine-grained data migration and management for the DRAM cache,but also avoids write amplification for Intel Optane *** also create an Indirect Address Cache(IAC)in Hybrid Memory Controller(HMC)and propose a reverse address mapping table in the DRAM to speed up address translation and cache ***,we exploit a utility-based caching mechanism to filter cold blocks in the NVM,and further improve the efficiency of the DRAM *** implement Mocha in an architectural *** results show that Mocha can improve application performance by 8.2%on average(up to 24.6%),reduce 6.9%energy consumption and 25.9%data migration traffic on average,compared with a typical hybrid memory architecture-HSCC.

关键词： non-volatile memory hybrid memory system data migration fine-grained caching

Coupled heat and moisture transfer in walls featuring moisture-buffering materials and ventilating layers:An Experimental study

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Energy and Built Environment 2024年第1期5卷 97-109页

作者： Xueqiong He chi Feng Huibo Zhang School of Design Shanghai Jiao Tong UniversityShanghai 200240China Shanghai Research Institute of Building Sciences Group Co. LtdShanghai 200032China School of Architecture and Urban Planning Chongqing UniversityChongqing 400045China

The moisture performance of building envelopes largely depends on the building materials,construction tech-niques,and exposure loads from the indoor and outdoor regions.A ventilated air interlayer placed in a wall can help dehumidify the wall and indoor *** paper presents an experimental study of the heat,air,and moisture variations within the envelope wall of a chamber featuring different air interlayer settings under real outdoor air conditions during the summer of 2020 in Shanghai,***-developed humidity-controlling building mate-rials were applied to the inner building ***,humidity,wind velocity,and heat-flow sensors were placed at different positions in the middle of the *** parameters were measured and recorded in real-time under three working conditions:humidification,dehumidification,and *** experimental results show that under the ventilation working conditions,moisture content of 0.52 kg can be removed after a 2-h air layer ventilation,which can benefit the design strategy for the humidification and ventilation of dehu-midification walls.

关键词： Ventilated wall Heat and humidity coupling transfer Moisture-buffering materials Experimental research

Graph neural network based method for robot path planning

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Biomimetic Intelligence & Robotics 2024年第1期4卷 80-87页

作者： Xingrong Diao Wenzheng chi Jiankun Wang Shenzhen Key Laboratory of Robotics Perception and Intelligence Department of Electronic and Electrical EngineeringSouthern University of Science and TechnologyShenzhen 518055China Robotics and Microsystems Center School of Mechanical and Electric EngineeringSoochow UniversitySuzhou 215021China Jiaxing Research Institute Southern University of Science and TechnologyJiaxing 314000China

Sampling-based path planning is widely used in robotics,particularly in high-dimensional state *** the path planning process,collision detection is the most time-consuming ***,we propose a learning-based path planning method that reduces the number of collision *** develop an efficient neural network model based on graph neural *** model outputs weights for each neighbor based on the obstacle,searched path,and random geometric graph,which are used to guide the planner in avoiding *** evaluate the efficiency of the proposed path planning method through simulated random worlds and real-world *** results demonstrate that the proposed method significantly reduces the number of collision checks and improves the path planning speed in high-dimensional environments.

关键词： Graph Neural Network(GNN) Collision detection Sampling-based path planning

Interplay of laser power and pore characteristics in selective laser melting of ZK60 magnesium alloys:A study based on in-situ monitoring and image analysis

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Journal of Magnesium and Alloys 2024年第4期12卷 1346-1366页

作者： Weijie Xie Hau-Chung Man chi-Wai Chan Department of Industrial and Systems Engineering The Hong Kong Polytechnic UniversityHong KongChina School of Mechanical and Aerospace Engineering Queen’s UniversityBelfast BT95AHUK Research Institute for Advanced Manufacturing The Hong Kong Polytechnic UniversityHong KongChina

This study offers significant insights into the multi-physics phenomena of the SLM process and the subsequent porosity characteristics of ZK60 Magnesium(Mg)***-speed in-situ monitoring was employed to visualise process signals in real-time,elucidating the dynamics of melt pools and vapour plumes under varying laser power conditions specifically between 40 W and 60 *** morphological analysis was performed using Scanning-Electron Microscopy(SEM),demonstrating a critical correlation between laser power and pore *** laser power led to increased pore coverage,whereas a denser structure was observed at higher laser *** laser power influence on porosity was further confirmed via Optical Microscopy(OM)conducted on both top and cross-sectional surfaces of the *** increase in laser power resulted in a decrease in pore coverage and pore size,potentially leading to a denser printed part of Mg alloy.X-ray Computed Tomography(XCT)augmented these findings by providing a 3D volumetric representation of the sample internal structure,revealing an inverse relationship between laser power and overall pore *** laser power appeared to favour the formation of interconnected pores,while a reduction in interconnected pores and an increase in isolated pores were observed at higher *** interplay between melt pool size,vapour plume effects,and laser power was found to significantly influence the resulting porosity,indicating a need for effective management of these factors to optimise the SLM process of Mg alloys.

关键词： Selective laser melting(SLM) Magnesium(Mg)alloys Biodegradable implants Porosity In-situ monitoring

Assessment and Visualization of Ki67 Heterogeneity in Breast Cancers through Digital Image Analysis

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Advances in Breast Cancer Research 2024年第2期13卷 11-26页

作者： chien-Hui wu Min-hsiang Chang Hsin-Hsiu Tsai Yi-Ting Peng Department of Anatomical Pathology Far Eastern Memorial Hospital New Taipei AI Lab Quanta Computer Inc. Taoyuan

The Ki67 index (KI) is a standard clinical marker for tumor proliferation;however, its application is hindered by intratumoral heterogeneity. In this study, we used digital image analysis to comprehensively analyze Ki67 heterogeneity and distribution patterns in breast carcinoma. Using Smart Pathology software, we digitized and analyzed 42 excised breast carcinoma Ki67 slides. Boxplots, histograms, and heat maps were generated to illustrate the KI distribution. We found that 30% of cases (13/42) exhibited discrepancies between global and hotspot KI when using a 14% KI threshold for classification. Patients with higher global or hotspot KI values displayed greater heterogenicity. Ki67 distribution patterns were categorized as randomly distributed (52%, 22/42), peripheral (43%, 18/42), and centered (5%, 2/42). Our sampling simulator indicated analyzing more than 10 high-power fields was typically required to accurately estimate global KI, with sampling size being correlated with heterogeneity. In conclusion, using digital image analysis in whole-slide images allows for comprehensive Ki67 profile assessment, shedding light on heterogeneity and distribution patterns. This spatial information can facilitate KI surveys of breast cancer and other malignancies.

关键词： Ki67 Heterogeneity Breast Cancer Digital Image Analysis

Ballistic performances of the hourglass lattice sandwich structures under high-velocity fragments

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Defence Technology（防务技术） 2024年第1期31卷 312-325页

作者： He-xiang wu Jia Qu Lin-zhi wu Key Laboratory of Advanced Ship Materials and Mechanics College of Aerospace and Civil EngineeringHarbin Engineering UniversityHarbin150001China School of Civil Engineering Northeast Forestry UniversityHarbin150040China

In this paper,the numerical simulation method is used to study the ballistic performances of hourglass lattice sandwich structures with the same mass under the vertical incidence of *** is paid to elucidating the influences of rod cross-section dimensions,structure height,structure layer,and rod inclination angle on the deformation mode,ballistic performances,and ability to change the ballistic direction of *** results show that the ballistic performances of hourglass lattice sandwich structures are mainly affected by their structural *** this respect,structural parameters optimization of the hourglass lattice sandwich structures enable one to effectively improve their ballistic limit velocity and,consequently,ballistic performances.

关键词： Hourglass lattice sandwich structures Ballistic performances high-velocity Finite element analysis

XMe - Xiamen Molecular Electronics Code:An Intelligent and Open-Source Data Analysis Tool for Single-Molecule Conductance Measurements

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chinese Journal of Chemistry 2024年第3期42卷 317-329页

作者： Zhichao Pan Gang Dong chi Shang Ruihao Li Tengyang Gao Luchun Lin Huicong Duan Xiaohui Li Jie Bai Yilin Lai Wenfeng wu Jia Shi Junyang Liu Wenjing Hong State Key Laboratory of Physical Chemistry of Solid Surfaces College of Chemistry and Chemical Engineering & Institute of Artificial IntelligenceXiamen UniversityXiamenFujian361005 China School of Artificial Intelligence Guilin University of Electronic TechnologyGuilinGuangxi541004 China

Charge transport characterization of single-molecule junctions is essential for the fundamental research of single-molecule physical chemistry and the development towards single-molecule electronic devices and circuits. Among the single-molecule conductance characterization techniques,the single-molecule break junction technique is widely used in tens of worldwide research laboratories which can generate a large amount of experimental data from thousands of individual measurement cycles. However,data interpretation is a challenging task for researchers with different research backgrounds,and the different data analysis approaches sometimes lead to the misunderstanding of the measurement data and even reproducibility issues of the measurement. It is thus a necessity to develop a user-friendly all-in-one data analysis tool that automatizes the basic data analysis in a standard and widely accepted way. In this work,we present the XMe Code (Xiamen Molecular Electronics Code),an intelligent all-in-one data analysis tool for the comprehensive analysis of single-molecule break junction data. XMe code provides end-to-end data analysis that takes in the original experimental data and returns electronic characteristics and even charge transport mechanisms. We believe that XMe Code will promote the transparency of the data analysis in single-molecule electronics and the collaborations among scientists with different research backgrounds.

关键词： Molecular electronics Single-molecule studies Break junction Data science Software