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Dissociation of liquid water on defective rutile TiO2 （110） surfaces using ab initio molecular dynamics simulations

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Frontiers of physics 2018年第3期13卷 53-59页

作者： hui-Li Wang zhen-peng hu hui Li School of Physics Nankai University Tianjin 300071 China Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical Technology Beijing 100029 China Institute of Physics Chinese Academy of Sciences Beijing 100190 China

In order to obtain a comprehensive understanding of both thermodynamics and kinetics of water dissociation on TiO2, the reactions between liquid water and perfect and defective rutile TiO2 （110） surfaces were investigated using ab initio molecular dynamics simulations. The results showed that the free-energy barrier （-4.4 kcal/mol） is too high for a spontaneous dissociation of water on the perfect rutile （110） surface at a low temperature. The most stable oxygen vacancy （VOl） on the rutile （110） surface cannot promote the dissociation of water, while other unstable oxygen vacancies can significantly enhance the water dissociation rate. This is opposite to the general understanding that Vol defects are active sites for water dissociation. Furthermore, we reveal that water dissociation is an exothermic reaction, which demonstrates that the dissociated state of the adsorbed water is thermodynamically favorable for both perfect and defective futile （110） surfaces. The dissociation adsorption of water can also increase the hydrophilicity of TiO2.

关键词： ab initio molecular dynamics rutile (110) free energy barrier spontaneous reaction exothermic reaction

Computational study on the half-metallicity in transition metal-oxide-incorporated 2D g-C3N4 nanosheets

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Frontiers of physics 2018年第3期13卷 45-52页

作者： qian Gao hui-Li Wang Li-Fu Zhang Shuang-Lin hu zhen-peng hu School of Physics Nankai Institute of Nuclear Physics and Chemistry China University Tianjin 300071 China Academy of Engineering Physics Mianyang 621900 China

In this study, based on the first-principles calculations, we systematically investigated the electronic and magnetic properties of the transition metal-oxide-incorporated 2D g-C3N4 nanosheet （labeled C3N4- TM-O, TM - Sc-Mn）. The results suggest that the TM-O binds to g-CaN4 nanosheets strongly for all systems. We found that the 2D C3N4-TM-O framework is ferromagnetic for TM = Sc, Ti, V, Cr, while it is antiferromagnetic for TM = Mn. All the ferromagnetic systems exhibit the half-metallic property. Furthermore, Monte Carlo simulations based on the Heisenberg model suggest that the Curie temperatures （To） of the CaN4-TM-O （TM --- Sc, Ti, V, Cr） framework are 169 K, 68 K, 203 K, and 190 K, respectively. Based on Bader charge analysis, we found that the origin of the half-metallicity at Fermi energy can be partially attributed to the transfer of electrons from TM atoms to the g-C3N4 nanosheet. In addition, we found that not only electrons but also holes can induce half-metallicity for 2D g-C3N4 nanosheets, which may help to understand the origin of half-metallicity for graphitic carbon nitride.

关键词： half-metallicity first-principles g-C3N4 Curie-temperature

Designing silver niobate-based relaxor antiferroelectrics for ultrahigh energy storage performance

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Journal of Advanced Ceramics 2024年第8期13卷 1282-1290页

作者： zhengdong hu zhen Liu Bing Han Haonan peng Kai Da Zequan Xu zhengqian Fu Zhigao hu Genshui Wang Key Laboratory of Inorganic Functional Materials and Devices Shanghai Institute of CeramicsChinese Academy of SciencesShanghai 200050China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China School of Physics and Electronic Science East China Normal UniversityShanghai 200241China State Key Laboratory of High Performance Ceramics and Superfine Microstructure Shanghai Institute of CeramicsChinese Academy of SciencesShanghai 200050China

AgNbO_(3)(AN)and modified AgNbO_(3) have been extensively investigated as promising lead-free antiferroelectric(AFE)energy storage *** studies have focused mainly on the use of an ion dopant at the A/B site to obtain a stabilized AFE phase;however,simultaneous improvements in the recoverable energy storage density(Wrec)and efficiency(n)are stll difficult to ***,we innovatively constructed a AgNbO_(3)-NaNbO_(3)-(Sr_(0.7)Bi_(0.2))TiO_(3)(AN-NN-SBT)ternary solid solution to achieve a relaxor AFE in AgNbO_(3)-based *** coexistence of antiferroelectric(M3)and paraelectric(O)phases in 0.8(0.7AgNbO_(3)-0.3NaNbO_(3))-0.2(Sro.7Bio.2)TiO_(3) confirms the successful realization of a relaxor AFE,attributed to multiple ion occupation at the A/B ***,a high Wrec of 7.53 ***^(-3) and n of 74.0% are acquired,together with superior stability against various temperatures,frequencies,and cycling ***,a high power density(298.7 MW·cm^(-3))and fast discharge speed(41.4 ns)are also demonstrated for the AgNbO_(3)-based relaxor *** work presents a promising energy storage AgNbO_(3)-based ternary solid solution and proposes a novel strategy for AgNbO_(3)-based energy storage via the design of relaxor AFE materials.

关键词： AgNbO_(3)(AN)-based ceramics relaxor antiferroelectric(RAFE) paraelectric(PE) energy storage performance

Experimental Study on Vortex-Induced Vibration of Rough Risers Coupling with Interference Effect in Tandem Arrangement

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China Ocean Engineering 2024年第3期38卷 394-407页

作者： hu Ze-bo LIU zhen LI peng GUO Hai-yan REN Xiao-hui HOU Hao HAO Lian-hong College of Civil Engineering and Architecture Shandong University of Science and TechnologyQingdao 266590China Qingdao Key Laboratory of Marine Civil Engineering Materials and Structures Qingdao 266590China College of Engineering Ocean University of ChinaQingdao 266100China

In order to study the response law of vortex-induced vibration(VIV)of marine risers under the combined action of roughness and interference effects,and to reveal the coupling mechanism of roughness and interference effects on the riser,a VIV experiment of rough risers in tandem arrangement was conducted in a wave−current combined *** experiment characterized the risers’roughness by arranging different specifications of attachments on the surface of the *** rough risers with different roughness and smooth risers were arranged in tandem arrangement,with the rough risers arranged *** experimental results indicate that the suppression of the attachments on the downstream risers’vibration are more significant both in the CF and IL directions as the reduced velocity *** the downstream riser,the amplitude response of rough riser is more significantly weakened compared with the smooth one at high reduced *** the upstream risers,changes in the roughness and spacing ratio have an impact on their‘lock-in’*** the roughness of downstream risers is relatively large(0.1300)and the spacing between risers is small(S/D=4.0),the reduced velocity range of‘lock-in’region in the CF direction of upstream risers is obviously expanded,and the displacement in the‘lock-in’region is severer.

关键词： marine riser vortex-induced vibration tandem arrangement roughness interference effect

Paracrine function amplifies pro-tumor electrochemical signal within neuron-glioma synapses

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Science China(Life Sciences) 2024年第6期67卷 1318-1320页

作者： Yan hu Peishan hu Xiaozhong peng Key Laboratory of Birth Defects and Related Diseases of Women and Children of MOE State Key Laboratory of BiotherapyWest China Second University HospitalSichuan UniversityChengdu 610041China Guangdong Institute of Gastroenterology Department of General SurgeryGuangdong Provincial Key Laboratory of Colorectal and Pelvic Floor DiseasesThe Sixth Affiliated HospitalSun Yat-sen UniversityGuangzhou 510655China Department of Molecular Biology and Biochemistry Institute of Basic Medical SciencesMedical Primate Research CenterNeuroscience CenterChinese Academy of Medical SciencesSchool of Basic Medicine Peking Union Medical CollegeBeijing 100730China State Key Laboratory of Respiratory Health and Multimorbidity Institute of Basic Medical Sciences Chinese Academy of Medical SciencesSchool of Basic Medicine Peking Union Medical CollegeBeijing 100730China Institute of Laboratory Animal Science Chinese Academy of Medical Sciences&Peking Union Medical CollegeBeijing 100730China

Neuronal activity plays a pivotal role in various physiological processes,including tissue development,homeostasis,and *** in recent years have improved our understanding of neuronal activity in brain cancers,such as glioblastoma(GBM)and diffuse midline gliomas(DMG),which are among the most prevalent and lethal cancers affecting children and ***,the neurons regulate brain cancers via two routes.

关键词： glioma homeostasis function

Experimental Study on Vortex-Induced Vibration of Rough Risers with Coupling Interference Effect Under Side-by-Side Arrangement

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China Ocean Engineering 2024年第1期38卷 18-28页

作者： hu Ze-bo LIU zhen LI peng GUO Hai-yan WANG Shu-bing REN Xiao-hui HOU Hao WANG Ye-shuo College of Civil Engineering and Architecture Shandong University of Science and TechnologyQingdao 266590China Qingdao Key Laboratory of Marine Civil Engineering Materials and Structures Qingdao 266590China College of Engineering Ocean University of ChinaQingdao 266100China CHEC Dredging Co. LtdShanghai 200136China

A vortex-induced vibration(VIV)experiment of rough risers with coupling interference effect under a side-by-side arrangement was carried out in a wave-current combined *** roughness of the riser was characterized by arranging different specifications of surface attachments on the surface of the *** risers with three different roughnesses were arranged side by side with smooth risers to explore the VIV response of the riser under the combined action of roughness and interference effect,and to reveal the coupling mechanism between roughness and interference *** experimental results show that,compared with that of a smooth riser,the VIV of a rough riser under the coupling interference effect has a wider"lock-in"region,and the displacement decreases more significantly at a high reduced velocity,which is more likely to excite higher-order modes and frequency *** addition,the displacement response and frequency response of the smooth riser are not significantly affected by wake interference from the rough riser,which is caused by the decrease of the wake region due to the delay of the boundary layer separation point of the rough riser.

关键词： marine riser vortex-induced vibration side-by-side arrangement roughness interference effect

Double-stranded DNA-nucleic acid dye complex-sensitized biocatalytic photosynthesis:Base pairing-switched regeneration of nicotinamide cofactor

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Journal of Energy Chemistry 2024年第7期94卷 618-624页

作者： zhen Dong Yanying Wang Dan Li peng Wu College of Chemistry Sichuan UniversityChengdu 610064SichuanChina Analytical&Testing Centre State Key Laboratory of Hydraulics and Mountain River EngineeringSichuan UniversityChengdu 610064SichuanChina School of Chemistry and Chemical Engineering Henan Normal UniversityXinxiang 453007HenanChina

Photo-biocatalysis,the combination of photosensitization and biocatalysis,is an emerging solution for sunlight-based renewable *** is thus important to develop light antennas with both good light har-vesting and efficient electron ***,the intriguing electrical conductivity of dsDNA and its host effect(for nucleic acid dyes to harvest light)were explored simultaneously to develop a dsDNA-based light antenna for *** SYBR Green I(SG)as the example of the nucleic acid dye,the proposed SG-dsDNA system was found to be capable for visible-light-driven reduced nicotinamide adenine dinucleotide(NADH)regeneration,and the turnover frequency of which(1.35 min^(-1))exceeded most of the existing photocatalytic *** SG can only be hosted by dsDNA,meanwhile dsDNA can be formed through hybridization between single strand DNA and its complementary strand,the pro-posed system adds an extra control of the photocatalytic activity(DNA base pairing-based switch).When integrating the SG-dsDNA system with NADH-dependent horse liver alcohol dehydrogenase(HLADH),successful synthesis of 2-phenylpropanol(a crucial intermediates of profens manufacturing)was achieved.

关键词： Photosynthesis dsDNA SYBRGreenI TICT 2-phenylpropanol

Semiconductor fibers for textile integrated electronic systems

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National Science Review 2024年第6期11卷 100-101页

作者： Yuanyuan zheng zhen Wang Peining Chen huisheng peng State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular ScienceInstitute of Fiber Materials and Devices and Laboratory of Advanced Materials Fudan University

Over 5000 years of development, the functions of clothing have been mainly limited in warmth and modesty. With the development of smart fibers, fabrics are anticipated to revolutionize multidisciplinary applications, ... 详细信息

关键词： Fibers

Fluorinated semi-interpenetrating polymer networks for enhancing the mechanical performance and storage stability of polymer-bonded explosives by controlling curing and phase separation rates

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Defence Technology（防务技术） 2024年第8期38卷 58-66页

作者： Chao Deng huihui Liu Yongping Bai zhen hu School of Chemistry and Chemical Engineering Harbin Institute of TechnologyHarbin 150000China Wuxi HIT New Material Research Institute Co. Ltd.Wuxi 214000China Institute of Chemical Materials China Academy of Engineering PhysicsMianyang 621900China

Herein, the effect of fluoropolymer binders on the properties of polymer-bonded explosives(PBXs) was comprehensively investigated. To this end, fluorinated semi-interpenetrating polymer networks(semiIPNs) were prepared using different catalyst amounts(denoted as F23-CLF-30-D). The involved curing and phase separation processes were monitored using Fourier-transform infrared spectroscopy, differential scanning calorimetry, a haze meter and a rheometer. Curing rate constant and activation energy were calculated using a theoretical model and numerical method, respectively. Results revealed that owing to its co-continuous micro-phase separation structure, the F23-CLF-30-D3 semi-IPN exhibited considerably higher tensile strength and elongation at break than pure fluororubber F2314 and the F23-CLF-30-D0 semi-IPN because the phase separation and curing rates matched in the initial stage of *** arc Brazilian test revealed that F23-CLF-30-D-based composites used as mock materials for PBXs exhibited excellent mechanical performance and storage stability. Thus, the matched curing and phase separation rates play a crucial role during the fabrication of high-performance semi-IPNs;these factors can be feasibly controlled using an appropriate catalyst amount.

关键词： Semi-interpenetrating polymer networks Fluoropolymer Curing rate Phase separation rate Polymer-bonded explosives