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Comparative study on phase transition behaviors of fractional molecular field theory and random-site Ising model

Chinese physics B 2024年第3期33卷 536-541页

作者：刘婷玉赵薇王涛安小冬卫来黄以能 Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters College of Physical Science and TechnologyYili Normal UniversityYili 835000China National Laboratory of Solid State Microstructures School of PhysicsNanjing UniversityNanjing 210008China

Fractional molecular field theory(FMFT)is a phenomenological theory that describes phase transitions in crystals with randomly distributed components,such as the relaxor-ferroelectrics and spin *** order to verify the feasibility of this theory,this paper fits it to the Monte Carlo simulations of specific heat and susceptibility versus temperature of two-dimensional(2D)random-site Ising model(2D-RSIM).The results indicate that the FMFT deviates from the 2D-RSIM *** main reason for the deviation is that the 2D-RSIM is a typical system of component random distribution,where the real order parameter is spatially heterogeneous and has no symmetry of space translation,but the basic assumption of FMFT means that the parameter is spatially uniform and has symmetry of space translation.

关键词： phase transition molecular field theory Ising model Monte Carlo

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High-performance,stable CoNi LDH@Ni foam composite membrane with innovative peroxymonosulfate activation for 2,4-dichlorophenol destruction

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Journal of Environmental Sciences 2024年第7期141卷 235-248页

作者： Yu Liu Weibao Liu Xinrui Gan Jiangwei Shang Xiuwen Cheng College of Chemistry and Environmental Science Xinjiang Laboratory of Phase Transitions and Microstructures of Condensed Matter PhysicsYili Normal UniversityYining 835000China Key Laboratory for Environmental Pollution Prediction and Control Gansu ProvinceCollege of Earth and Environmental SciencesLanzhou UniversityLanzhou 730000China

In this study,the cobalt-nickel layered double hydroxides(CoNi LDH)were synthesized with a variety of Co/Ni mass ratio,as *** comparison,Co1Ni3LDH presented the best peroxymonosulfate(PMS)activation efficiency for 2,4-dichlorophenol ***,CoNi LDH@Nickel foam(CoNi LDH@NF)composite membrane was constructed for enhancing the stability of catalytic ***,CoNi LDH@NF-PMS system exerted high degradation efficiency of 99.22%within 90 min for 2,4-DCP when[PMS]_(0)=0.4 g/L,Co^(1)Ni^(3)LDH@NF=2 cm×2 cm(0.2 g/L),reaction temperature=298 *** the surface morphology and structure of the catalyst,it was demonstrated that the CoNi LDH@NF composite membrane possessed abundant cavity structure,good specific surface area and sufficient active ***,·OH,SO_(4)·^(-)and^(1)O_(2)played the primary role in the CoNi LDH@NF-PMS system for 2,4-DCP decomposition,which revealed the PMS activation mechanism in CoNi LDH@NF-PMS ***,this study eliminated the stability and adaptability of CoNi LDH@NF composite membrane,proposing a new theoretical basis of PMS heterogeneous catalysts selection.

关键词： CoNi LDH@NF composite membrane Peroxymonosulfate 2,4-dichlorophenol Reactive radicals

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Conformation of an Amphiphilic Comb-like Copolymer in a Selective Solvent

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Chinese Journal of Polymer Science 2023年第9期41卷 1386-1391,I0006页

作者： Peng Hao Xing-Hong Mai Qiao-Yue Chen Ming-Ming Ding Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics College of Physical Science and TechnologyYili Normal UniversityYining835000China School of Chemical Engineering and Light Industry Guangdong University of TechnologyGuangzhou510006China

We study the conformation of an amphiphilic comb-like copolymer in a selective solvent by using Brownian dynamics *** results demonstrate that,there is an optimal total degree of polymerization to form spherical *** when the total degree of polymerization is less than the optimal total degree of polymerization,a unimolecular spherical micelle can be formed,otherwise,the spherical micelle will be transformed into a cylindrical *** the total degree of polymerization is less than the optimal total degree of polymerization,the radius of gyration and the stretching factor meet an exponential relationship,where the power exponent decreases with the increase of the length of hydrophilic side *** fundamental principles uncovered here afford insights for the optimization of molecular design of amphiphilic comb-like copolymers in various applications.

关键词： Comb-like copolymer Conformation Selective solvent Brownian dynamics

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Design of Deep-Ultraviolet Zero-Order Waveplate Materials by Rational Assembly of [AlO2F4] and [SO4] Groups (vol 63, pg 1674, 2024)

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INORGANIC CHEMISTRY 2024年第8期63卷 4000-4000页

作者： Wu, Zhencheng Li, Huimin Zhang, Zhiyuan Su, Xin Shi, Hongsheng Huang, Yineng Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics College of Physical Science and Technology Yili Normal University Yining Xinjiang 835000 China Research Center for Crystal Materials CAS Key Laboratory of Functional Materials and Devices for Special Environments Xinjiang Technical Institute of Physics& Chemistry CAS Urumqi 830011 China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences Beijing 100049 China

Zero-order waveplates are widely used in the manufacture of laser polarizer waves, which are important in polarimetry and the laser industry. However, there are still challenges in designing deep-ultraviolet (DUV) waveplate materials that satisfy large band gaps and small optical anisotropy simultaneously. Herein, three cases of aluminum sulfate fluorides: Na2AlSO4F3, Li4NH4Al(SO4)2F4, and Li6K3Al(SO4)4F4, with novel [AlSO4F3] layers or isolated [AlS2O8F4] trimers were designed and synthesized by the rational assembly of [AlO2F4] and [SO4] groups through a hydrothermal method. Experiments and theoretical calculations imply that these three possess short cutoff edges (λ < 200 nm) and small birefringence (0.0014–0.0076 @ 1064 nm), which fulfils the prerequisite for potential DUV zero-order waveplate materials. This work extends the exploration of DUV zero-order waveplate materials to the aluminum sulfate fluoride systems.

关键词： Anions Crystals Materials Optical properties Quantum mechanics

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Room-temperature ferromagnetism and half-metallicity in monolayer orthorhombic CrS_(2)

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Frontiers of physics 2024年第4期19卷 137-146页

作者：雷博程李奥林周文哲王云鹏熊威陈羽欧阳方平 School of Physics Science and Technology and Xinjiang Key Laboratory of Solid-State Physics and DevicesXinjiang UniversityUrumqi 830046China School of Physics and Hunan Key Laboratory for Super-Microstructure and Ultrafast Processand Hunan Key Laboratory of Nanophotonics and DevicesCentral South UniversityChangsha 410083China School of Physics Science and Technology and Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter PhysicsYili Normal UniversityYining 835000China Powder Metallurgy Research Institute and State Key Laboratory of Powder Metallurgy Central South UniversityChangsha 410083China

Two-dimensional materials with high-temperature ferromagnetism and half-metallicity have the latest applications in spintronic *** on first-principles calculations,we have investigated a novel two-dimensional CrS_(2) phase with an orthorhombic *** results suggest that it is stable in dynamics,thermodynamics,and *** ground state of monolayer orthorhombic CrS_(2) is both ferromagnetic and half-metallic,with a high Curie temperature of 895 K and a large spin-flipping gap on values of 0.804 *** room-temperature ferromagnetism and halfmetallicity can maintain stability against a strong biaxial strain ranging from–5%to 5%.Meanwhile,increasing strain can significantly maintain the out-of-plane magnetic anisotropy.A density of states analysis,together with the orbital-resolved magnetic anisotropy energy,has revealed that the strain-enhanced MAE is highly related to the 3d-orbital splitting of Cr *** results suggest the monolayer orthorhombic CrS_(2) is an ideal candidate for future spintronics.

关键词： orthorhombic CrS_(2) Curie temperature magnetic anisotropy energy biaxial strain first-principles calculations

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Self-assembled Conformations of a Core-shell Comb-like Chain with Adjustable Architectural Parameters

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Chinese Journal of Polymer Science 2023年第9期41卷 1439-1446,I0008页

作者： Huan-Li Qi Heng-Wei Zhou Chao Duan Wei-Hua Li Ming-Ming Ding Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics College of Physical Science and TechnologyYili Normal UniversityYining835000China State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular ScienceFudan UniversityShanghai200433China School of Chemical Engineering and Light Industry Guangdong University of TechnologyGuangzhou510006China

Combining Brownian dynamics simulations and self-consistent field theory,we demonstrate that the architectural parameters of coreshell comb-like chains have a decisive influence on their final self-assembled *** the ratio of hydrophilic and hydrophobic segments is N_(g,g)∶N_(g,r)=3∶1,no core-shell structure is observed,and unsegregated chains or clusters are *** N_(g,g)∶N_(g,r)=3∶2or 3∶3,the core-shell comb-like chains can be assembled into single micelles or structures where several small micelles are strung together by the backbone,which is similar to the pearl-necklace structure formed by the polyelectrolytes in poor *** the increase of backbone length or grafting density,the probability of forming single micelles becomes lower,but the structures of two,three or more small micelles strung together are more *** results indicate how to obtain the desired self-assembled structures of core-shell comb-like chains by regulating the architectural parameters,which could provide insights for the optimization of molecular design in various applications.

关键词： Comb-like polymer Self-assembled conformations Brownian dynamics simulations

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First-principles study on the structure-property relationship of AlX and InX(X=N,P,As,Sb)

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无机化学学报 2025年第5期41卷 1007-1019页

作者： HE Zhihao DING Jiafu WANG Yunjie SU Xin School of Physical Science and Technology Yili Normal UniversityYiningXinjiang 835000China Xinjiang Laboratory of Phase Transitions and Microstructures of Condensed Matter Physics Yili Normal UniversityYiningXinjiang 835000China

This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materials for optical *** structure calculations reveal that,except for InSb,all other compounds are direct bandgap semiconductors,with AlN exhibiting a bandgap of 3.245 *** valence band maximum of these eight compounds primarily stems from the p-orbitals of Al/In and *** contrast,the conduction band minimum is influenced by all orbitals,with a predominant contribution from the *** static dielectric constant increased with the expansion of the unit cell *** to AlX and InX with larger X atoms,AlN and InN showed broader absorption spectra in the near-ultraviolet region and higher photoelectric *** mechanical properties,AlN and InN displayed greater shear and bulk modulus than the other ***,among these eight crystal types,a higher modulus was associated with a lower light loss function value,indicating that AlN and InN have superior transmission efficiency and a wider spectral range in optoelectronic material applications.

关键词： aluminium‑based semiconductor indium‑based semiconductor first principle electronic structure optical property

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Effect of Crystallization and Entropy Contribution Upon the Mechanical Response of Polymer Nano-fibers:A Steered Molecular Dynamics Study

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Chinese Journal of Polymer Science 2023年第3期41卷 465-474,I0011页

作者： Rui Ma Dan Xu Chuan-Fu Luo Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters College of Physical Science and TechnologyYili Normal UniversityYining 835000China State Key Laboratory of Polymer Physics and Chemistry Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China University of Science and Technology of China School of Applied Chemistry and EngineeringHefei 230026China

The mechanical response of polyethylene nano-fibers with the same chain length but different chain numbers are studied by using steered molecular dynamics *** shrinking or stretching forces acted on the chain ends are investigated according to the chain-end distance and temperature under isothermal or continuous warming-cooling conditions,*** inflection point is found in the ForceDistance response when temperature is below 500 *** inflection point is related to the balance between entropy force and inter-monomer interaction and it reflects the strong effect of crystallization on the mechanical response of the *** force at inflection point is also affected by the buckling effect due to increased stiffness when crystallization *** two stages found in the Force-Temperature response and the difference between the shrinking and stretching forces indicate the hysteresis of crystallization and *** forces at different shrinking and stretching rates reveal the entropy contribution upon the mechanical response,indicated by the Ramachandran plot of *** chain-conformation entropy is majorly contributed by dihedrals and is quantified by the information entropy of dihedrals,which has a highly similarity to the mechanical Force-Temperature *** enlarged forces in multiple chains over a single chain are attributed to the enhanced dihedral-conformation *** study provides a new insight to the dynamically mechanical response of polymer nano-fibers according to the effect of crystallization and entropy contribution.

关键词： Polymer fibers Crystallization Entropy contribution Mechanical response

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Understanding Local Conformation in Cyclic and Linear Polymers Using Molecular Dynamics and Point Cloud Neural Network

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Chinese Journal of Polymer Science 2025年第5期43卷 695-710页

作者： Wan-Chen Zhao Hai-Yang Huo Zhong-Yuan Lu Zhao-Yan Sun State Key Laboratory of Supramolecular Structure and Materials College of ChemistryJilin UniversityChangchun130012China State Key Laboratory of Polymer Physics and Chemistry&Key Laboratory of Polymer Science and Technology Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun130022China School of Applied Chemistry and Engineering University of Science and Technology of ChinaHefei230026China Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters College of Physical Science and TechnologyYili Normal UniversityYining835000China

Understanding the conformational characteristics of polymers is key to elucidating their physical *** polymers,defined by their closed-loop structures,inherently differ from linear polymers possessing distinct chain *** these structural differences,both types of polymers exhibit locally random-walk-like conformations,making it challenging to detect subtle spatial variations using conventional *** this study,we address this challenge by integrating molecular dynamics simulations with point cloud neural networks to analyze the spatial conformations of cyclic and linear *** utilizing the Dynamic Graph CNN(DGCNN)model,we classify polymer conformations based on the 3D coordinates of monomers,capturing local and global topological differences without considering chain connectivity *** findings reveal that the optimal local structural feature unit size scales linearly with molecular weight,aligning with theoretical ***,interpretability techniques such as Grad-CAM and SHAP identify significant conformational differences:cyclic polymers tend to form prolate ellipsoid shapes with pronounced elongation along the major axis,while linear polymers show elongated ends with more spherical *** findings reveal subtle yet critical differences in local conformations between cyclic and linear polymers that were previously difficult to discern,providing deeper insights into polymer structure-property relationships and offering guidance for future polymer science advancements.

关键词： Molecular dynamics simulation Point cloud Interpretable deep learning Conformational recognition

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Understanding Fatigue Failure in Binary Rubber Blends: Role of Crack Initiation and Propagation

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Chemical Research in Chinese Universities 2024年第6期40卷 987-993页

作者： PAN Lijia WANG Yuge WEI Lai SUN Zhaoyan Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters College of Physical Science and TechnologyYili Normal UniversityYining 835000P.R.China State Key Laboratory of Polymer Physics and Chemistry Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022P.R.China University of Science and Technology of China Hefei 230026P.R.China

Under cyclic loading conditions,the breakdown of rubber products is mainly caused by the formation and spread of *** study focuses on understanding how cracks initiate and grow during the fatigue failure of blended *** prepared composite materials by blending bio-mimetic rubber (BMR);butadiene rubber (BR) in different mass ratios and evaluated their resistance to crack initiation and *** results indicate a clear trend: as the BR content increases,crack initiation in blended rubber is inhibited,while crack propagation is *** shift leads to a change in the primary factor influencing fatigue fracture from crack initiation to crack ***,we observed that the fatigue life of the rubber blend initially increases and then decreases as the BMR content rises,indicating a critical threshold when the mass ratio of BMR to BR is *** closely examining the materials using a scanning electron microscope (SEM);image analysis,we confirmed that before the threshold,crack initiation is the dominant factor in fatigue failure,while after the threshold,crack propagation takes *** study provides valuable insights into the mechanisms behind fatigue failure in rubber blends,contributing to a better understanding of this important material behavior.

关键词： Blended rubber Fatigue failure Crack initiation Crack propagation Fracture microstructure

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