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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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Interplay between entanglement and crosslinking in determining mechanical behaviors of polymer networks

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International Journal of Smart and Nano Materials 2023年第4期14卷 474-495页

作者： Yuhao Liu weikang xian Jinlong He Ying Li Department of Mechanical Engineering University of Wisconsin-MadisonMadisonWIUSA

In polymer physics,the concept of entanglement refers to the topological constraints between long polymer chains that are closely packed *** theory and experimentation suggest that entanglement has a significant influence on the mechanical properties of *** indicates its promise for materials design across various ***,understanding the relationship between entanglement and mechanical properties is complex,especially due to challenges related to length scale constraints and the diffculties of direct experimental *** research delves into how the polymer network structure changes when *** specifically examine the relationship between entanglement,crosslinked networks,and their roles in stretching both entangled and unentangled polymer *** unentangled polymers,our findings underscore the pivotal role of crosslinking bond strength in determining the system's overall strength and resistance to *** for entangled polymers,entanglement plays a pivotal role in load bearing during the initial stretching stage,preserving the integrity of the polymer *** the stretching continues and entanglement diminishes,the responsibility for bearing the load increasingly shifts to the crosslinking network,signifying a critical change in the system's *** noted a linear correlation between the increase in entanglement and the rise in tensile stress during the initial stretching ***,the destruction of the network correlates with a decrease in tensile stress in the later *** findings provide vital insights into the complex dynamics between entanglement and crosslinking in the stretching processes of polymer networks,offering valuable guidance for future manipulation and design of polymer materials to achieve desired'mechanical properties.

关键词： Entanglement crosslinking networks mechanical property microstructure evolution molecular dynamics simulation

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Families of Schmidt-number witnesses for high dimensional quantum states

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Communications in Theoretical Physics 2024年第8期76卷 44-51页

作者： xian Shi College of Information Science and Technology Beijing University of Chemical TechnologyBeijing 100029China

Higher dimensional entangled states demonstrate significant advantages in quantum information processing tasks. The Schmidt number is a quantity of the entanglement dimension of a bipartite state. Here we build families of k-positive maps from the symmetric information complete positive operator-valued measurements and mutually unbiased bases, and we also present the Schmidt number witnesses, correspondingly. At last, based on the witnesses obtained from mutually unbiased bases, we show the distance between a bipartite state and the set of states with a Schmidt number less than k.

关键词： Schmidt number entanglement witness mutually unbiased bases

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Competition of Composition Fluctuation Modes in Weakly Segregated Salt-doped Symmetric Diblock Copolymers

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Chinese Journal of Polymer Science 2024年第9期42卷 1375-1385,I0008页

作者： Yuan-Xin Zhou xian Kong South China Advanced Institute for Soft Matter Science and Technology School of Emergent Soft MatterSouth China University of TechnologyGuangzhou510640China Guangdong Provincial Key Laboratory of Functional and Intelligent Hybrid Materials and Devices South China University of TechnologyGuangzhou510640China

Salt-doped block copolymers have widespread applications in batteries,fuel cells,semiconductors,and various industries,where their properties crucially depend on phase separation ***,investigations into salt-doped diblock copolymers have predominantly focused on microphase separation,overlooking the segregation between ionic and polymeric *** study employs weak segregation theory to explore the interplay between phase separation dominated by the polymer-modulated mode and the salt-out-modulated mode,corresponding to microscopic and macroscopic phase separations,*** comparing diblock copolymers doped with salts to those doped with neutral solvents,we elucidate the significant role of charged species in modulating phase *** phase separation mode exhibits a transition between the polymer-modulated and salt-out-modulated modes at different *** systems doped with neutral solvents,this transition is stepwise,while in salt-ion-doped systems,it is *** a sufficiently large Flory-Huggins parameter between ions and polymers,the salt-out-modulated mode becomes dominant,promoting macrophase *** to the solvation effect of salt ions,salt-doped systems are more inclined to undergo microphase ***,we explore factors influencing the critical wavenumber of phase separation,including doping level and the Flory-Huggins parameters between two blocks and between ions and polymeric *** findings reveal that in a neutral solvent environment,these factors alter only the boundary between micro-and macro-phase separations,leaving the critical wavenumber unchanged in microphase separation ***,in a salt-doped environment,the critical wavenumber of microphase separation varies with these *** provides valuable insights into the pivotal role of electrostatics in the phase separation of salt-doped block copolymers.

关键词： Block copolymer Phase separation Field theory Salt-doped

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Recent Advances in Microbial Production of Terpenoids from Biomass-derived Feedstocks

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Chemical Research in Chinese Universities 2024年第1期40卷 20-28页

作者： CAO Yujin xian Mo CAS Key Laboratory of Biobased Materials Qingdao Institute of BioEnergy and Bioprocess TechnologyChinese Academy of SciencesQingdao 266101P.R.China Shandong Energy Institute Qingdao 266101P.R.China Qingdao New Energy Shandong Laboratory Qingdao 266101P.R.China

Terpenoids are a diverse class of natural products widely used as pharmaceuticals,perfumes,flavors,and ***,terpenoids are obtained from natural sources,such as plants,but their production is limited by the insufficiency of resources and low yields of *** production of terpenoids has emerged as a promising alternative due to that it is sustainable and easy to scale *** review aims to summarize recent advances in microbial production of terpenoids from inexpensive biomass-derived *** pathways and key enzymes involved in terpenoid biosynthesis are *** that can utilize low-cost lignocellulosic feedstocks for terpenoid production are *** challenges and prospects faced by microbial terpenoid production are *** believe that continuous progress in the fields of biomass transformation and synthetic biology will ultimately achieve industrial production of microbial terpenoids.

关键词： Terpenoid Microbial production Biomass-derived feedstock Metabolic pathway

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Theoretical Design of Defects as a Driving Force for Ion Transport in Li_(3)OBr Solid Electrolyte

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Energy & Environmental Materials 2024年第3期7卷 143-153页

作者： Xingyun Luo Yanlu Li xian Zhao State Key Lab of Crystal Materials and Institute of Crystal Materials Shandong UniversityJinan 250100China Center for Optics Research and Engineering Shandong UniversityQingdao 266237China

Due to ever-increasing concerns about safety issues in using Li ionic batteries,solid electrolytes have extensively *** Li-rich antiperovskite Li_(3)OBr has been considered as a promising solid electrolyte candidate,but it still suffers challenges to achieve a high ionic conductivity owing to the high intrinsic symmetry of the crystal ***,we presented a design strategy that introduces various point defects and grain boundaries to break the high lattice symmetry of Li_(3)OBr crystal,and their effect and microscopic mechanism of promoting the migration of Li-ion were explored *** has been found that Li_(i)are the dominant defects responsible for the fast Li-ion diffusion in bulk Li_(3)OBr and its surface,but they are easily trapped by the grain boundaries,leading to the annihilating of the Frenkel defect pair V'_(Li)+Li_(i),and thus limits the V'_(Li)diffusion at the grain *** V_(Br)defect near the grain boundaries can effectively drive V'_(Li)across the grain boundary,thereby converting the carrier of Li^(+)migration from Li,in the bulk and surface to V'_(Li)at the grain boundary,and thus improving the ionic conductivity in the whole Li_(3)OBr *** work provides a comprehensive insight into the Li^(+)transport and conduction mechanism in the Li_(3)OBr *** opens a new way of improving the conductivity for all-solid-state Li electrolyte material through the defect design.

关键词： defects density functional theory ionic migration solid electrolyte

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Stabilization/solidification mechanisms of tin tailings and fuming slag-based geopolymers for different heavy metals

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Frontiers of Environmental Science & Engineering 2024年第5期18卷 43-55页

作者： xian Zhou Zhengfu Zhang Hui Yang School of Materials Science and Engineering Kunming University of Science and TechnologyKunming650093China Kunming Metallurgical Research Institute Co. Ltd.Kunming650031China

Tin mine tailings(TMT)and fuming slag(FS)contain many heavy metals(As,Cr,Cu,Zn and Mn)that cause severe pollution to the ***,geopolymers were prepared using TMT,FS and flue gas desulfurization gypsum(FGDG)to immobilize heavy metals,and their compressive strength and heavy metal leaching toxicity were *** was first determined that T4F5(TMT:FS=4:5)sample exhibited the highest compressive strength(7.83 MPa).T4F5 achieved 95%immobilization efficiency for As and Cr,and nearly 100%for Cu,Zn and Mn,showing good immobilization performance.A series of characterization analyses showed that heavy metal cations can balance the charge in the geopolymer and replace Al in the geopolymer structure to form covalent *** addition,about 2%–20%of heavy metal Fe was immobilized in hydration products,heavy metal hydroxides and non-bridging Si–O and Al–O coordination with silica-aluminate ***_(3)^(3−) was oxidized into AsO_(4)^(3−),which may form Ca–As or Fe–As ***_(2)O_(7)^(2−)was converted to CrO_(4)^(2−)under alkaline environment and then combined with OH−to form Cr(OH)3 ***^(2+)may react directly with dissolved silicate to form Mn_(2)SiO_(4) and also form Mn(OH)_(2) *** unstable Mn(OH)_(2) can be further oxidized to MnO_(2).The heavy metal cations were immobilized in the silicoaluminate lattice,while the anions tended to form insoluble *** results may benefit the industry and government for better handling of TMT,FS and solid wastes containing the abovementioned five heavy metals.

关键词： Heavy metals Cementitious materials Tin tailings Stabilization/solidification Redox

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Track correlation algorithm based on CNN-LSTM for swarm targets

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Journal of Systems Engineering and Electronics 2024年第2期35卷 417-429页

作者： CHEN Jinyang WANG Xuhua CHEN xian Research Institute for National Defense Engineering Academy of Military SciencesLuoyang 471023China Information Engineering University Zhengzhou 450001China School of Computer Science and Technology Xidian UniversityXi’an 710071China

The rapid development of unmanned aerial vehicle(UAV) swarm, a new type of aerial threat target, has brought great pressure to the air defense early warning system. At present, most of the track correlation algorithms only use part of the target location, speed, and other information for *** this paper, the artificial neural network method is used to establish the corresponding intelligent track correlation model and method according to the characteristics of swarm ***, a route correlation method based on convolutional neural networks (CNN) and long short-term memory (LSTM)Neural network is designed. In this model, the CNN is used to extract the formation characteristics of UAV swarm and the spatial position characteristics of single UAV track in the formation,while the LSTM is used to extract the time characteristics of UAV swarm. Experimental results show that compared with the traditional algorithms, the algorithm based on CNN-LSTM neural network can make full use of multiple feature information of the target, and has better robustness and accuracy for swarm targets.

关键词： track correlation correlation accuracy rate swarm target convolutional neural network(CNN) long short-term memory(LSTM)neural network

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Hyperspectral image super resolution using deep internal and self-supervised learning

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CAAI Transactions on Intelligence Technology 2024年第1期9卷 128-141页

作者： Zhe Liu xian-Hua Han Graduate School of Science and Technology for Innovation Yamaguchi UniversityYamaguchiJapan Graduate School of Artificial Intelligence and Science Rikkyo UniversityTokyoJapan

By automatically learning the priors embedded in images with powerful modelling ca-pabilities,deep learning-based algorithms have recently made considerable progress in reconstructing the high-resolution hyperspectral(HR-HS)*** previously collected large-amount of external data,these methods are intuitively realised under the full supervision of the ground-truth ***,the database construction in merging the low-resolution(LR)HS(LR-HS)and HR multispectral(MS)or RGB image research paradigm,commonly named as HSI SR,requires collecting corresponding training triplets:HR-MS(RGB),LR-HS and HR-HS image simultaneously,and often faces dif-ficulties in *** learned models with the training datasets collected simultaneously under controlled conditions may significantly degrade the HSI super-resolved perfor-mance to the real images captured under diverse *** handle the above-mentioned limitations,the authors propose to leverage the deep internal and self-supervised learning to solve the HSI SR *** authors advocate that it is possible to train a specific CNN model at test time,called as deep internal learning(DIL),by on-line preparing the training triplet samples from the observed LR-HS/HR-MS(or RGB)images and the down-sampled LR-HS ***,the number of the training triplets extracted solely from the transformed data of the observation itself is extremely few particularly for the HSI SR tasks with large spatial upscale factors,which would result in limited reconstruction *** solve this problem,the authors further exploit deep self-supervised learning(DSL)by considering the observations as the unlabelled training ***,the degradation modules inside the network were elaborated to realise the spatial and spectral down-sampling procedures for transforming the generated HR-HS estimation to the high-resolution RGB/LR-HS approximation,and then the reconstruction errors of the observations were formulated for mea

关键词： computer vision deep learning deep neural networks hyperspectral image enhancement

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An improved high-fidelity adaptive model for integrated inlet-engine-nozzle based on mechanismdata fusion

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Chinese Journal of Aeronautics 2024年第8期37卷 190-207页

作者： Chen WANG Ziyang YU xian DU Ximing SUN School of Control Science and Engineering Dalian University of TechnologyDalian 116024China Key Laboratory of Intelligent Control and Optimization for Industrial Equipment Ministry of EducationDalian University of TechnologyDalian 116024China

Nowadays,there has been an increasing focus on integrated flight propulsion control and the inlet-exhaust design for the aero-propulsion *** component-level models are inadequate due to installed performance deviations and mismatches between the real engine and the model,failing to meet the accuracy requirements of supersonic *** paper establishes a quasi-one-dimensional model for the inlet-exhaust system and conducts experimental ***,a mechanism-data fusion adaptive modeling scheme using an Extreme Learning Machine based on the Salp Swarm Algorithm(SSA-ELM)is *** study reveals the inlet model’s efficacy in reflecting installed performance,flow matching,and mitigating pressure distortion,while the nozzle model accurately predicts flow coefficients and thrust coefficients,and identifies various operational *** model’s output closely aligns with typical experimental *** combining offline optimization and online adaptive correction,the mechanismdata fusion adaptive model substantially reduces output errors during regular flights and varying levels of degradation,and effectively handles gradual degradation within a single flight ***,the mechanism-data fusion adaptive model holistically addresses total pressure errors within the inlet-exhaust system and normal shock location *** approach significantly curbs performance deviations in supersonic *** example,at Ma=2.0,the system error impressively drops from 34.17%to merely 6.54%,while errors for other flight conditions consistently stay below the 2.95%*** findings underscore the clear superiority of the proposed method.

关键词： Aero-propulsion system Integrated inlet-enginenozzle Component-level model On-board adaptive model Mechanism-data fusion Extreme learning machine

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