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Strain‑Induced Surface Interface Dual Polarization Constructs PML‑Cu/Bi_(12)O_(17)Br_(2) High‑Density Active Sites for CO_(2) Photoreduction

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Nano-Micro Letters 2024年第5期16卷 169-183页

作者： Yi Zhang Fangyu Guo Jun Di Keke Wang Molly Meng‑Jung Li jiayu dai Yuanbin She Jiexiang Xia Huaming Li School of Chemistry and Chemical Engineering Institute for Energy ResearchSchool of the Environment and Safety EngineeringJiangsu UniversityZhenjiang 212013People’s Republic of China State Key Laboratory Breeding Base of Green Chemistry‑Synthesis Technology College of Chemical EngineeringZhejiang University of TechnologyHangzhou 310014People’s Republic of China College of Science and Hunan Key Laboratory of Extreme Matter and ApplicationsNational University of Defense TechnologyChangsha 410073People’s Republic of China Department of Applied Physics The Hong Kong Polytechnic UniversityHung HomHong KongPeople’s Republic of China School of Chemistry and Chemical Engineering National Special Superfine Powder Engineering Research CenterNanjing University of Science and TechnologyNanjing 210094People’s Republic of China Key Laboratory of the Ministry of Education for Advanced Catalysis Materials Zhejiang Normal UniversityJinhua 321004People’s Republic of China

The insufficient active sites and slow interfacial charge trans-fer of photocatalysts restrict the efficiency of CO_(2) *** synchronized modulation of the above key issues is demanding and ***,strain-induced strategy is developed to construct the Bi–O-bonded interface in Cu porphyrin-based monoatomic layer(PML-Cu)and Bi_(12)O_(17)Br_(2)(BOB),which triggers the surface interface dual polarization of PML-Cu/BOB(PBOB).In this multi-step polarization,the built-in electric field formed between the interfaces induces the electron transfer from con-duction band(CB)of BOB to CB of PML-Cu and suppresses its reverse ***,the surface polarization of PML-Cu further promotes the electron converge in Cu *** introduction of PML-Cu endows a high density of dispersed Cu active sites on the surface of PBOB,significantly promoting the adsorption and activation of CO_(2) and CO *** conversion rate of CO_(2) photoreduction to CO for PBOB can reach 584.3μmol g-1,which is 7.83 times higher than BOB and 20.01 times than *** work offers valuable insights into multi-step polarization regulation and active site design for catalysts.

关键词： Bi_(12)O_(17)Br_(2) Porphyrin CO_(2)photoreduction Polarization Active sites

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On the thermodynamics of plasticity during quasi-isentropic compression of metallic glass

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Matter and Radiation at Extremes 2024年第2期9卷 74-89页

作者： Kaiguo Chen Bo Chen Yinan Cui Yuying Yu Jidong Yu Huayun Geng Dongdong Kang Jianhua Wu Yao Shen jiayu dai College of Science National University of Defense TechnologyChangsha 410073People’s Republic of China Hunan Key Laboratory of Extreme Matter and Applications National University of Defense TechnologyChangsha 410073People’s Republic of China Applied Mechanics Laboratory Department of Engineering MechanicsSchool of AerospaceTsinghua UniversityBeijing 100084People’s Republic of China Institute of Fluid Physics China Academy of Engineering PhysicsMianyangPeople’s Republic of China Department of Material Science and Technology Shanghai Jiao Tong UniversityShanghaiPeople’s Republic of China

Entropy production in quasi-isentropic compression (QIC) is critically important for understanding the properties of materials under extremeconditions. However, the origin and accurate quantification of entropy in this situation remain long-standing challenges. In this work, a framework is established for the quantification of entropy production and partition, and their relation to microstructural change in QIC. Cu50Zr50is taken as a model material, and its compression is simulated by molecular dynamics. On the basis of atomistic simulation-informed physicalproperties and free energy, the thermodynamic path is recovered, and the entropy production and its relation to microstructural change aresuccessfully quantified by the proposed framework. Contrary to intuition, entropy production during QIC of metallic glasses is relativelyinsensitive to the strain rate ˙γ when ˙γ ranges from 7.5 × 10^(8) to 2 × 10^(9)/s, which are values reachable in QIC experiments, with a magnitudeof the order of 10^(−2)kB/atom per GPa. However, when ˙γ is extremely high (>2 × 10^(9)/s), a notable increase in entropy production rate with˙γ is observed. The Taylor–Quinney factor is found to vary with strain but not with strain rate in the simulated regime. It is demonstrated thatentropy production is dominated by the configurational part, compared with the vibrational part. In the rate-insensitive regime, the increase inconfigurational entropy exhibits a linear relation to the Shannon-entropic quantification of microstructural change, and a stretched exponential relation to the Taylor–Quinney factor. The quantification of entropy is expected to provide thermodynamic insights into the fundamentalrelation between microstructure evolution and plastic dissipation.

关键词： entropy metallic regime

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Efficient terahertz generation from van der Waalsα-In_(2)Se_(3)

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Chinese Optics Letters 2024年第1期22卷 141-146页

作者：段诗婕杨鸣周溯媛张隆辉韩锦森孙旭王广刘昌勤康冬冬王小伟陈家浩戴佳钰 Department of Physics College of ScienceNational University of Defense TechnologyChangsha 410073China Hunan Key Laboratory of Extreme Matter and Applications(XMAL) Changsha 410073China Hunan Key Laboratory for Micro-Nano Energy Materials and Devices School of Physics and OptoelectronicsXiangtan UniversityXiangtan 411105China Guangxi Key Laboratory of Automatic Detecting Technology and Instrument Guilin University of Electronic TechnologyGuilin 541004China

Two-dimensional(2D)van der Waals materials have attracted tremendous attention due to their versatile physical properties and flexible manipulation *** the various types of van der Waals materials,α-In_(2)Se_(3)is remarkable for its intrinsic 2D ferroelectricity and high-performance opto-electronic ***,the study of theα-In_(2)Se_(3)system in terahertz(THz)radiation is scarce,although it is promising for electrically controlled THz field *** investigate theα-In_(2)Se_(3)in different thicknesses and report that the THz generation efficiency induced by femtosecond laser pulses can be largely improved by reducing the thickness from the ***,we reveal the surge current in thin film coupled with THz emission exhibits a different Auger recombination mode,which is helpful in understanding the mechanism and provides insights into the design of 2D highly efficient THz devices.

关键词： van der Waals terahertz carrier dynamics

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Interaction-induced topological transition in spin-orbit coupled ultracold bosons

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中国科学:物理学、力学、天文学英文版 2023年第9期66卷 50-56页

作者： Jinsen Han Xiansi Wang Hui Tan Rui Cao jiayu dai Yongqiang Li Jianmin Yuan Department of Physics National University of Defense TechnologyChangsha 410073China Hunan Key Laboratory of Extreme Matter and Applications National University of Defense TechnologyChangsha 410073China School of Physics and Electronics Hunan UniversityChangsha 410082China Department of Physics Graduate School of China Academy of Engineering PhysicsBeijing 100193China

Recent experiments in ultracold atoms have reported the realization of quantum anomalous Hall phases in spin-orbit coupled *** by such advances,we investigate spin-orbit coupled Bose-Bose mixtures in a two-dimensional square optical Raman *** phase diagrams are obtained via a nonperturbative real-space bosonic dynamical mean-field *** quantum phases are predicted,including Mott phases with z-ferromagnetic,xy-antiferromagnetic and vortex textures,and superfluid phases with the exotic spin orders,induced by the competition between the lattice hopping and spin-orbit *** explain the underlying physics in the Mott regime,an efective Hamiltonian is derived based on second-order perturbation theory,where pseudospin order stems from the interplay of efective Dzyaloshinskii-Moriya superexchange and Heisenberg *** the presence of the Zeeman field,the competition of strong interaction and Zeeman energy facilitates a topological phase,which is confirmed both by the nontrivial topological Bott index and spectral function with topological edge *** work indicates that spin-orbit coupling can induce rich non-Abelian topological physics in strongly correlated ultracold atomic systems.

关键词： ultracold gases optical lattices topological phase transition strongly correlated system

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Full-scale ab initio simulations of laser-driven atomistic dynamics

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npj Computational Materials 2023年第1期9卷 190-196页

作者： Qiyu Zeng Bo Chen Shen Zhang Dongdong Kang Han Wang Xiaoxiang Yu jiayu dai College of Science National University of Defense Technology410073 ChangshaHunanChina Hunan Key Laboratory of Extreme Matter and Applications National University of Defense Technology410073 ChangshaChina Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics100088 BeijingChina

The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme *** the laboratory,the intense laser produces transient nature and complexity with highly nonequilibrium states,making it extremely difficult and interesting for both experimental measurements and theoretical *** the inclusion of laser-excited states,we extend an ab initio method into the direct simulations of whole laser-driven microscopic dynamics from solid to *** construct the framework of combining the electron-temperature-dependent deep neural-network potential energy surface with a hybrid atomistic-continuum approach,controlling non-adiabatic energy exchange and atomistic dynamics,which enables consistent interpretation of experimental *** large-scale ab initio simulations,we demonstrate that the nonthermal effects introduced by hot electrons play a dominant role in modulating the lattice dynamics,thermodynamic pathway,and structural *** highlight that the present work provides a path to realistic computational studies of laser-driven processes,thus bridging the gap between experiments and simulations.

关键词： dynamics excited bridging

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Measurement and correlation of solubility of 9-fluorenone in 11 pure organic solvents from T = 283.15 to 323.15 K

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中国化学工程学报:英文版 2023年第8期60卷 235-241页

作者： Huiqi Wang Jianpo Ren Shihao Zhang jiayu dai Yue Niu Ketao Shi Qiuxiang Yin Ling Zhou School of Chemical Engineering and Technology State Key Laboratory of Chemical EngineeringTianjin UniversityTianjin 300072China Sinochem Hebei Xinbao Chemical Technology Co. LtdHandan 056500China The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin Tianjin UniversityTianjin 300072China

In this work, the solubility data of 9-fluorenone in 11 pure solvents(methanol, ethanol, n-propanol, isopropanol, n-butanol, iso-butanol, acetonitrile, ethyl formate, ethyl acetate, dimethyl sulfoxide, n-hexane)were measured by the gravimetric method from 278.15 K to 318.15 K under atmospheric pressure. The results showed that the solubility of 9-fluorenone in all tested solvents increased with the raised temperature. The solubility data were correlated by the modified Apelblat equation, λh model and NRTL(nonradom two fluid) model. The average relative deviation(ARD) correlated by three thermodynamic models in different solvents was all below 5%, which indicated that the three thermodynamic models fit the solubility data well. Furthermore, the mixing thermodynamic properties of 9-fluorenone in pure solvent systems were calculated via NRTL model. The results indicated the dissolution process of 9-fluorenone is spontaneous and entropically favorable. The solubility and the mixing thermodynamic properties provided in this paper would play an important role in industrial manufacture and follow-up operation of 9-fluorenone.

关键词： 9-Fluorenone Solubility Correlation model Thermodynamic properties

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Structural transition dynamics of the formation of warm dense gold: From an atomic scale view

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Science China(Physics,Mechanics & Astronomy) 2020年第6期63卷 33-41页

作者： QiYu Zeng jiayu dai Department of Physics National University of Defense TechnologyChangsha 410073China

With the highly optimized embedded-atom-method(EAM)potential and electron-phonon coupling factor obtained from experimental data,the dynamics of the formation of warm dense gold and the nuclear response of gold foils upon intense laser excitation were investigated using two-temperature molecular dynamics *** laser energy densities ranging from 0.18 to 1.17 MJ/kg,we provide a microscopic picture of the formation of warm dense gold.A threshold(0.19 MJ/kg)for the laser energy density was determined,identifying two different melting *** an energy density below 0.19 MJ/kg,the melting of the foil is controlled by the propagation of melt fronts from external surfaces,which results in heterogeneous melting on the time scale of hundreds of *** an energy density above 0.19 MJ/kg,homogeneous nucleation and growth of liquid regions inside the foil play the leading role,and homogeneous melting occurs with several *** with previous simulations and experimental measurements,the evaluated different threshold value indicates that the improvement in the electron heat capacity for the two-temperature model by including the kinetic information of electrons may predict better laser-matter interactions under such extreme non-equilibrium conditions.

关键词： molecular dynamics numerical methods solid-liquid transitions laser ablation of solids

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Unified first-principles equations of state of deuterium-tritium mixtures in the global inertial confinement fusion region

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Matter and Radiation at Extremes 2020年第5期5卷 20-29页

作者： Dongdong Kang Yong Hou Qiyu Zeng and jiayu dai Department of Physics National University of Defense TechnologyChangshaHunan 410073People’s Republic of China

Accurate knowledge of the equation of state(EOS)of deuterium–tritium(DT)mixtures is critically important for inertial confinement fusion(ICF).Although the study of EOS is an old topic,there is a longstanding lack of global accurate EOS data for DT within a unified theoretical *** fuel goes through very wide ranges of density and temperature from a cold condensed state to a hot dense plasma where ions are in a moderately or even strongly coupled state and electrons are in a partially or strongly degenerate *** biggest challenge faced when using first-principles methods for obtaining accurate EOS data for DT fuel is the treatment of electron–ion interactions and the extremely high computational cost at high *** the present work,we perform extensive state-of-the-art ab initio quantum Langevin molecular dynamics simulations to obtain EOS data for DT mixtures at densities from 0.1 g/cm3 to 2000 g/cm3 and temperatures from 500 K to 2000 eV,which are relevant to ICF *** with average-atom molecular dynamics and orbital-free molecular dynamics simulations show that the ionic strong-coupling effect is important for determining the whole-range *** work can supply accurate EOS data forDTmixtures within a unified ab initio framework,as well as providing a benchmark for various semiclassical methods.

关键词： mixtures state principles

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MOF-derived 1D CGO Cathode for Efficient Solid Oxide Electrolysis Cells

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Chemical Research in Chinese Universities 2024年第4期40卷 737-746页

作者： TIAN jiayu SUN Qi LIU Pei dai Jiuyi CAI Yezheng XU Miao YE Tian-Nan CHEN Jie-Sheng Frontiers Science Center for Transformative Molecules School of Chemistry and Chemical EngineeringShanghai Jiao Tong UniversityShanghai200240P.R.China Zhangjiang Institute for Advanced Study Shanghai Jiao Tong UniversityShanghai200240P.R.China State Key Laboratory of Space Power-sources Shanghai Institute of Space Power-sourcesShanghai200245P.R.China

Solid oxide electrolysis cells(SOECs)provide a promising way for converting renewable energy into chemical ***,NiO/CGO(nickel-gadolinium doped ceria)cermet has shown its excellent properties in ionic and electronic conductivity under reducing ***,we developed a novel 1D NiO/CGO cathode through a cerium metal-organic framework(MOF)derived *** cathode’s 1D nanostructure integrated with a microchannel scaffold facilitates enhanced mass transport,providing vertically aligned pathways for CO_(2)and H_(2)O ***,the 1D framework increases the number of interfacial sites and reduces ion diffusion distances,thereby simplifying electron/ion ***,this advanced cathode achieved a significant breakthrough in SOEC performance,maintaining efficient CO_(2)and H_(2)O electrolysis at an extraordinary current density of 1.41 A/cm^(2)at 1.5 V and excellent stability over 24 h at 850℃.The enhanced performance of this newly developed cathode not only achieves a remarkable 100%improvement compared to those of NiO/CGO cathodes with varying geometrical configurations but also surpasses those of commercial NiO/CGO catalysts by an outstanding 40%when tested under identical *** development of the 1D NiO/CGO enhances the efficiency and durability of ceramic cathodes for CO_(2)and H_(2)O co-electrolysis in SOECs and improves the scalability and effectiveness of SOECs in renewable energy applications.

关键词： Cerium metal-organic framework One-dimensional structure Gadolinium doped ceria CO_(2)activation co-Electrolysis

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GPCR-Gs mediates the protective effects of ginsenoside Rb1 against oxygen-glucose deprivation/re-oxygenation-induced astrocyte injury

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Journal of Traditional Chinese Medical Sciences 2024年第1期11卷 33-43页

作者： Xi Wang Ying Liu Juan Li jiayu Xie Yi dai Minke Tang School of Chinese Materia Medica Beijing University of Chinese MedicineBeijing 102488China Taihe Hospital Hubei University of MedicineShiyan 442000China School of Medicine Hyogo Medical UniversityNishinomiya 663-8501Japan

Objectives:To investigate whether the protective actions of ginsenoside Rb1(Rb1)on astrocytes are mediated through the G_(s)-type G-protein-coupled receptor(GPCR-G_(s)).Methods:Primary astrocyte cultures derived from neonatal mouse brain were *** injury was induced via oxygen-glucose deprivation/re-oxygenation(OGD/R).Cell morphology,viability,lactate dehydrogenase(LDH)leakage,apoptosis,glutamate uptake,and brain-derived neurotrophic factor(BDNF)secretion were assessed to gauge cell survival and *** blot was used to investigate the cyclic adenosine monophosphate(cAMP)and protein kinase B(Akt)signaling ***-G_(s)-specific inhibitors and molecular docking were used to identify target ***:Rb1 at concentrations ranging from 0.8 to 5μM did not significantly affect the viability,glutamate uptake,or BDNF secretion in normal ***/R reduced astrocyte viability,increasing their LDH leakage and apoptosis *** also decreased glutamate uptake and BDNF secretion by these ***1 had protective effects of astrocytes challenged by OGD/R,by improving viability,reducing apoptosis,and enhancing glutamate uptake and BDNF ***,Rb1 activated the cAMP and Akt pathways in these *** the GPCR-G_(s) inhibitor NF449 was introduced,the protective effects of Rb1 completely disappeared,and its activation of cAMP and Akt signaling pathways was significantly ***:Rb1 protects against astrocytes from OGD/R-induced injury through GPCR-G_(s) mediation.

关键词： Ginseng Ginsenoside Rb1 Receptor GPCR Astrocytes Neuroprotective effects

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