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黄芪异黄酮类化合物抗氧化活性的密度泛函理论研究 被引量:34
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作者 张鑫 杨英杰 吕庆章 《化学研究与应用》 CAS CSCD 北大核心 2012年第11期1662-1669,共8页
本文采用密度泛函理论中的B3LYP方法在6-311G(d,p)水平上对黄芪中的四种异黄酮类化合物毛蕊异黄酮、毛蕊异黄酮苷、芒柄花素、芒柄花苷进行了优化计算,从四个分子的几何结构、酚羟基氢原子上的NBO电荷、酚羟基解离能、HOMO和LUMO能级以... 本文采用密度泛函理论中的B3LYP方法在6-311G(d,p)水平上对黄芪中的四种异黄酮类化合物毛蕊异黄酮、毛蕊异黄酮苷、芒柄花素、芒柄花苷进行了优化计算,从四个分子的几何结构、酚羟基氢原子上的NBO电荷、酚羟基解离能、HOMO和LUMO能级以及其能级差△E(LUMO-HOMO)等方面分析了四种黄芪异黄酮类化合物清除自由基的活性。C3’位的酚羟基为毛蕊异黄酮苷元及其苷分子的最大可能活性位点,C7位酚羟基也具有一定的活性,可以增加分子本身的抗氧化活性,C7位酚羟基为芒柄花素分子的活性位点。C3’位或C7位上酚羟基氢原子带正电荷越大、酚羟基的解离能越小、△E(LUMO-HOMO)越小、HOMO能级相对越高分子的抗氧化活性越高。糖苷取代C7位酚羟基上的H原子,可以提高HOMO、LUMO的轨道能级,但是分子失去了7位酚羟基,从而降低了毛蕊异黄酮苷分子的抗氧化活性。结果表明,四种黄芪异黄酮类化合物的抗氧化能力大小为:毛蕊异黄酮>毛蕊异黄酮苷>芒柄花素>>芒柄花苷。对芒柄花素和羟基自由基反应的过渡态进行了计算研究。 展开更多
关键词 黄芪异黄酮 自由基 密度泛函 抗氧化活性 过渡态
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气溶胶自由基毒理学机制的研究 被引量:17
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作者 童永彭 倪新伯 +6 位作者 张元勋 程峰 仇志军 屠铁城 姚思德 张桂林 叶舜华 《环境科学学报》 CAS CSCD 北大核心 2001年第6期654-659,共6页
应用两级核孔滤膜的空气采样器采集了上海市区及郊区农村两点的粗颗粒 (>2 5 μm)及细颗粒 (PM2 5)气溶胶 .用质子激发X荧光 (PIXE)分析了其元素含量及其水溶后样品的元素含量 .用ESR观察了颗粒物中的自由基 ;应用丙二醛 (MDA)和... 应用两级核孔滤膜的空气采样器采集了上海市区及郊区农村两点的粗颗粒 (>2 5 μm)及细颗粒 (PM2 5)气溶胶 .用质子激发X荧光 (PIXE)分析了其元素含量及其水溶后样品的元素含量 .用ESR观察了颗粒物中的自由基 ;应用丙二醛 (MDA)和四唑盐 (MTT)方法比较了辐照前后粗颗粒的细胞毒性 .结果显示市区气溶胶粒子中的Fe ,Cr和Mn化合物比郊区粒子中的易溶于水 ,郊区细粒子中的Fe化合物比粗粒子中的易溶于水 .ESR谱显示颗粒物中含有自由基 ,毒理实验显示了辐照后的气溶胶颗粒与未辐照的相比具有更高的细胞毒性 . 展开更多
关键词 PM2.5 毒理 自由基 过渡金属 气溶胶 大气污染
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NH_3对甲烷链式爆炸的微观作用机理 被引量:19
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作者 罗振敏 康凯 任军莹 《煤炭学报》 EI CAS CSCD 北大核心 2016年第4期876-883,共8页
为了从分子角度分析NH_3在甲烷爆炸过程中的作用,研究NH_3对甲烷链式爆炸的微观作用机理,应用Gaussian 09软件,运用密度泛函理论(DFT)的B3LYP/6-31G方法进行相关基元反应的定量分析,并进行了微观热力学和动力学分析,通过假设和验证的过... 为了从分子角度分析NH_3在甲烷爆炸过程中的作用,研究NH_3对甲烷链式爆炸的微观作用机理,应用Gaussian 09软件,运用密度泛函理论(DFT)的B3LYP/6-31G方法进行相关基元反应的定量分析,并进行了微观热力学和动力学分析,通过假设和验证的过程初步揭示了NH_3阻尼甲烷爆炸的微观机理。结果表明:NH_3通过与CH_4争夺某些关键自由基、OH和关键反应物O_2,减少甲烷氧化反应关键自由基和反应物,抑制了甲烷爆炸链发展,从而达到抑爆的目的。 展开更多
关键词 自由基 过渡态 热力学 动力学 焓变
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金属玻璃自由体积理论的研究概述 被引量:10
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作者 时博 王金辉 魏福安 《材料导报》 EI CAS CSCD 北大核心 2019年第7期1221-1226,共6页
金属玻璃具有高强度、高硬度、高弹性应变以及良好的耐腐蚀性,然而,尺寸小、脆性大的缺点严重限制了其广泛应用。自由体积是影响金属玻璃的玻璃转变、塑性变形、结构和性能的关键因素。因此,理清金属玻璃中自由体积理论的发展脉络十分... 金属玻璃具有高强度、高硬度、高弹性应变以及良好的耐腐蚀性,然而,尺寸小、脆性大的缺点严重限制了其广泛应用。自由体积是影响金属玻璃的玻璃转变、塑性变形、结构和性能的关键因素。因此,理清金属玻璃中自由体积理论的发展脉络十分重要。本文首先介绍了自由体积的概念,其次讨论了自由体积与玻璃转变、塑性变形、性能之间的关系,最后总结了自由体积含量的定量化方法。自由体积参与了金属玻璃的玻璃转变和塑性变形等基本过程。由于自由体积处的原子配位数低,与周围区域的机械接合弱,所以在温度或应力的作用下,自由体积处容易发生结构扰动。研究表明,玻璃转变是一个依赖自由体积的动力学过程。当约化自由体积含量达到某一临界值时,开始发生玻璃转变。此外,自由体积理论也被用于解释金属玻璃的塑性变形。在自由体积的协助下,金属玻璃中的原子发生跃迁,进而实现塑性变形。而当自由体积含量达到某一临界值时,宏观变形局域化发生,即产生剪切带。分子动力学模拟、理论计算、透射电镜观察、声发射监测、剪切带热焓测试、密度测量等大量研究结果表明,剪切带上拥有大量的自由体积。自由体积可以通过微合金化、塑性变形、离子束照射、提高冷却速率和降低吸铸电弧功率等多种方式促进产生。一般自由体积含量越高,就会有更多产生剪切带的区域,进而导致多重剪切带产生;同时金属玻璃粘度降低,原子移动能力增加,因此金属玻璃塑性随之增加。由于自由体积处的原子排列疏松,弹性模量较低,所以抵抗变形的能力较弱,因此金属玻璃的强度和硬度将随自由体积含量增加而降低。此外,自由体积还会影响金属玻璃的原子扩散速率和热稳定性等。定量自由体积含量的方法主要有:(1)热分析法。通过计算结构驰豫过程的放 展开更多
关键词 金属玻璃 自由体积 玻璃转变 塑性变形
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高超声速飞行器尾迹转捩及其对雷达散射截面的影响 被引量:7
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作者 于哲峰 陈旭明 +4 位作者 杨鹰 部绍清 谢爱民 黄洁 柳森 《兵工学报》 EI CAS CSCD 北大核心 2019年第12期2467-2472,共6页
当飞行器在大气层中以高超声速飞行时,在下游形成的等离子体尾迹有可能引起雷达散射截面(RCS)突增现象,影响飞行器的探测、跟踪和识别。在自由飞弹道靶上开展高超声速模型流场特性试验研究,测量不同马赫数和靶室压力下模型尾迹的流场结... 当飞行器在大气层中以高超声速飞行时,在下游形成的等离子体尾迹有可能引起雷达散射截面(RCS)突增现象,影响飞行器的探测、跟踪和识别。在自由飞弹道靶上开展高超声速模型流场特性试验研究,测量不同马赫数和靶室压力下模型尾迹的流场结构和转捩位置,利用转捩准则对试验结果进行分析,讨论了转捩位置变化对高超声速飞行器RCS特性产生的影响。结果表明:模型特征尺寸、飞行马赫数和压力等是影响转捩位置的主要参数;尾迹对高超声速飞行器RCS的影响非常复杂,将改变RCS大小,使雷达成像变模糊甚至产生假目标。 展开更多
关键词 高超声速飞行器 弹道靶 自由飞 尾迹转捩 雷达散射截面
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Self-assembly of porphyrins on perovskite film for blade-coating stable large-area methylammonium-free solar cells 被引量:3
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作者 Taorui Liu Yajun Liu +1 位作者 Xingbang Gao Jing Cao 《Chinese Chemical Letters》 SCIE CAS CSCD 2023年第8期306-310,共5页
Phase transition and phase separation of formamidinium-cesium(FA-Cs)perovskite during the fabrication and operation processes reduce the efficiency and stability of perovskite solar cells(PSCs).Here,we develop an in s... Phase transition and phase separation of formamidinium-cesium(FA-Cs)perovskite during the fabrication and operation processes reduce the efficiency and stability of perovskite solar cells(PSCs).Here,we develop an in situ molecular self-assembly approach on perovskite surface using an amine nickel porphyrin(NiP).The NiP doped perovskite precursor solution was deposited on substrate by blade-coating under ambient condition.NiP molecules self-assemble into supramolecule bound on perovskite surface during the vacuum-assisted process.Such a modification controls the perovskite grain growth to generate the uniform perovskite film.The supramolecule can release the residual lattice strain to inhibit the phase transition of perovskite film,and promote the charge extraction and transport to suppress the phase separation of FA-Cs perovskite during long-term illumination condition.Consequently,the best efficiency of large-area NiP-based FA-Cs-PSCs with the active area of 1.0 cm2 is up to 20.3%(certified as 19.2%),which is close to the record efficiency(20.37%)by blade-coating.Unencapsulated NiP-doped device reveals the remarkably improved overall stabilities.This work affords a novel way to address the phase transition and phase separation in FA-Cs perovskite. 展开更多
关键词 MA-free perovskite Ni porphyrin SUPRAMOLECULE SELF-ASSEMBLE Phase transition Phase separation
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六种花青素类化合物抗氧化活性的DFT研究 被引量:7
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作者 吴莉 齐婧敏 吕庆章 《化学研究与应用》 CAS CSCD 北大核心 2014年第7期997-1003,共7页
本文采用密度泛函理论中的B3LYP方法在6-311G(d,p)水平上对花青素分子中天竺葵色素、矢车菊色素、飞燕草色素、芍药色素、牵牛色素、锦葵色素及相关自由基分子进行了优化计算。从六个分子的结构参数、酚羟基氢原子上的自然键轨道(NBO)... 本文采用密度泛函理论中的B3LYP方法在6-311G(d,p)水平上对花青素分子中天竺葵色素、矢车菊色素、飞燕草色素、芍药色素、牵牛色素、锦葵色素及相关自由基分子进行了优化计算。从六个分子的结构参数、酚羟基氢原子上的自然键轨道(NBO)电荷数、酚羟基解离能、HOMO和LUMO能级以及其能级差△E(LUMO-HOMO)等方面分析了六种花青素类化合物清除自由基的活性。计算数据表明,酚羟基解离能、最高占据轨道及轨道能级差最能说明抗氧化活性情况,C4’酚羟基清除自由基活性最强,C3位最易发生糖苷化。在相同方法下对天竺葵色素分子C4’位酚羟基与·OH自由基的反应的过渡态进行了计算,发现该反应的反应势垒只有14.6 kJ·mol-1,反应热ΔH=-87.7 kJ·mol-1,该反应为放热反应。 展开更多
关键词 花青素 自由基 抗氧化活性 密度泛函理论 过渡态
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CO/CH_4链式爆炸反应机理研究 被引量:6
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作者 罗振敏 张江 王涛 《兵工学报》 EI CAS CSCD 北大核心 2017年第S1期49-59,共11页
为了从分子角度探究CO/CH_4链式爆炸体系反应机理,运用基于密度泛函理论的B3LYP/6-31G方法优化分子构型,并对相关基元反应进行定量分析,计算出相应的热力学数据。用反应内禀坐标法验证反应路径,结合反应动力学进行相关分析。结果表明:C... 为了从分子角度探究CO/CH_4链式爆炸体系反应机理,运用基于密度泛函理论的B3LYP/6-31G方法优化分子构型,并对相关基元反应进行定量分析,计算出相应的热力学数据。用反应内禀坐标法验证反应路径,结合反应动力学进行相关分析。结果表明:CO首先引发了CO/CH_4混合体系爆炸链锁反应并在链引发过程中起主导作用;CO的存在削弱甚至消除了CH_4爆炸链分支反应,减少了后续链反应所需的关键自由基HCO、HO_2;在CO/CH_4/空气混合体系链传递过程中,CO更容易与·O、·HO2发生反应,减少了CH_4爆炸过程中重要中间产物·H_2O_2以及·CH_3和·OH的生成,从而降低了整个反应体系活化中心的浓度。因此,CO的存在对CO/CH_4爆炸链锁反应过程起到了一定的阻尼效应。 展开更多
关键词 爆炸力学 化学反应工程 甲烷爆炸链 自由基 过渡态 热力学 反应机理
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Lead-free hybrid two-dimensional double perovskite with switchable dielectric phase transition
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作者 Tian Yang Yi Liu +8 位作者 Lina Hua Yaoyao Chen Wuqian Guo Haojie Xu Xi Zeng Changhao Gao Wenjing Li Junhua Luo Zhihua Sun 《Chinese Chemical Letters》 SCIE CAS CSCD 2024年第6期176-179,共4页
Molecular dielectric switches constitute a type of intelligent materials that are highly coveted for their distinctive advantages of switchable dielectric responses,lightweight,and mechanical flexibility.Twodimensiona... Molecular dielectric switches constitute a type of intelligent materials that are highly coveted for their distinctive advantages of switchable dielectric responses,lightweight,and mechanical flexibility.Twodimensional(2D)hybrid perovskites have demonstrated excellent promise for assembling dielectric switches,in which the dynamic motions of organic moieties afford driving force to trigger switchable dielectric phase transition.Here,we successfully assembled a new lead-free hybrid double perovskite,(CHA)4Cu Bi Br8(1,CHA=cyclohexylammonium),adopting a typical 2D structural motif,which shows dielectric anisotropy and bistable behaviors during the reversible phase transition near T_(c)=378 K(the Curie temperature).That is,its dielectric constants could be switched and tuned between high-dielectric and low-dielectric states.Structure analyses reveal that the ordered-disordered transformation of the organic CHA+moiety and distortion of inorganic framework account for its phase transition.This result will stimulate further exploration of molecular dielectric switches in this 2D environmentally friendly family. 展开更多
关键词 Dielectric switch LEAD-free Double perovskite Phase transition Symmetry breaking
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Optimizing strain response in lead-free(Bi_(0.5)Na_(0.5))TiO_(3)-BaTiO_(3)-NaNbO_(3)solid solutions via ferroelectric/(non-)ergodic relaxor phase boundary engineering 被引量:2
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作者 Zhe Wang Jinyan Zhao +12 位作者 Nan Zhang Wei Ren Kun Zheng Yi Quan Jian Zhuang Yijun Zhang Luyue Jiang Lingyan Wang Gang Niu Ming Liu Zhuangde Jiang Yulong Zhao Zuo-Guang Ye 《Journal of Materiomics》 SCIE CSCD 2023年第2期244-255,共12页
Lead-free bismuth sodium titanate(Bi_(0.5)Na_(0.5))TiO_(3)(BNT)and related solid solutions are potential piezoelectric materials for such applications as actuators and transducers if their excellent strain responses a... Lead-free bismuth sodium titanate(Bi_(0.5)Na_(0.5))TiO_(3)(BNT)and related solid solutions are potential piezoelectric materials for such applications as actuators and transducers if their excellent strain responses and piezoelectric properties can be optimized.In this work,a large strain response of 0.61%is achieved in lead-free(0.94-x%)(Bi_(0.5)Na_(0.5))TiO_(3)-0.06BaTiO_(3)-x%NaNbO_(3)(x=0 e6,BNT-6BT-xNN)ceramics with the composition of x=3.5 in a pseudo-cubic structure.Coexistence of ferroelectric(FE)and relaxor(RE)domain structures is observed in all the unpoled ceramics and the enhanced strain response is believed to be related to the evolution of the ergodic relaxor(ER)and non-ergodic(NR)states thanks to the substitution of antiferroelectric NN.BNT-6BT-3.5NN is a critical composition near the FE/NR/ER phase boundary close to room temperature(RT)and its high strain response arises from a synergistic combination of a reversible electric-field-induced phase transition and an active domain switching in the mixed NR/ER state.This work provides new insights into the dynamic interplay between mesoscopic domains and macroscopic electrical properties in the BNT-based piezoceramics. 展开更多
关键词 Lead-free piezoceramics Strain responses Relaxor behavior Domain state Reversible phase transition Phase boundary engineering
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Crack-free single-crystalline Co-free Ni-rich LiNi_(0.95)Mn_(0.05)O_(2) layered cathode 被引量:4
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作者 Lianshan Ni Ruiting Guo +8 位作者 Susu Fang Jun Chen Jinqiang Gao Yu Mei Shu Zhang Wentao Deng Guoqiang Zou Hongshuai Hou Xiaobo Ji 《eScience》 2022年第1期116-124,共9页
The rapid growth in global electric vehicles(EVs)sales has promoted the development of Co-free,Ni-rich layered cathodes for state-of-the-art high energy-density,inexpensive lithium-ion batteries(LIBs).However,progress... The rapid growth in global electric vehicles(EVs)sales has promoted the development of Co-free,Ni-rich layered cathodes for state-of-the-art high energy-density,inexpensive lithium-ion batteries(LIBs).However,progress in their commercial use has been seriously hampered by exasperating performance deterioration and safety concerns.Herein,a robust single-crystalline,Co-free,Ni-rich LiNi_(0.95)Mn_(0.05)O_(2)(SC-NM95)cathode is successfully designed using a molten salt-assisted method,and it exhibits better structural stability and cycling durability than those of polycrystalline LiNi_(0.95)Mn_(0.05)O_(2) (PC-NM95).Notably,the SC-NM95 cathode achieves a high discharge capacity of 218.2 mAh g^(-1),together with a high energy density of 837.3 Wh kg^(-1) at 0.1 C,mainly due to abundant Ni^(2+)/Ni^(3+) redox.It also presents an outstanding capacity retention(84.4%)after 200 cycles at 1 C,because its integrated single-crystalline structure effectively inhibits particle microcracking and surface phase transformation.In contrast,the PC-NM95 cathode suffers from rapid capacity fading owing to the nucleation and propagation of intergranular microcracking during cycling,facilitating aggravated parasitic reactions and rocksalt phase accumulation.This work provides a fundamental strategy for designing high-performance singlecrystalline,Co-free,Ni-rich cathode materials and also represents an important breakthrough in developing high-safe,low-cost,and high-energy LIBs. 展开更多
关键词 SINGLE-CRYSTALLINE Co-free Ni-rich cathodes Intergranular microcracking H2↔H3 phase transition Cycling stability
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Research progress of“rocking chair”type zinc-ion batteries with zinc metal-free anodes
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作者 Le Li Shaofeng Jia +3 位作者 Minghui Cao Yongqiang Ji Hengwei Qiu Dan Zhang 《Chinese Chemical Letters》 SCIE CAS CSCD 2023年第12期42-52,共11页
"Rocking chair"type lithium-ion batteries with lithium metal-free anodes have been successfully com-mercialized over the past few decades.Zinc-ion batteries(zIBs)have gained increasing attention in recent ye... "Rocking chair"type lithium-ion batteries with lithium metal-free anodes have been successfully com-mercialized over the past few decades.Zinc-ion batteries(zIBs)have gained increasing attention in recent years given their safety,greenness,ease of manufacture,and cost-efficiency.Nevertheless,the practical application of ZIBs is largely hindered by the dendritic growth of the Zn metal anode,low Coulombic eficiency,great harm,and existence of various side reactions.Herein,this review provides a systematic overview of emerging"rocking chair"type ZIBs with zinc metal-free anodes.Firstly,the basic fundamen-tals,advantages,and challenges of“rocking chair”type ZIBs are introduced.Subsequently,an overview of the design principles and recent progress of"rocking chair"type ZIBs with zinc metal-free anodes are presented.Finally,the key challenges and perspectives for future advancement of"rocking chair"type ZiBs with zinc metal-free anodes are proposed.This review is anticipated to attracted increased focus to metal-free anodes"rocking chair"type metal-ion battery and provide new inspirations for the develop-ment of high-energy metal-ion batteries. 展开更多
关键词 Zinc ion batteries(ZIBs) "Rocking chair"type Zinc metal-free anode transition metal dichalcogenides transition metal oxides Organic compounds
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High energy storage properties in Ca_(0.7)La_(0.2)TiO_(3)-modified NaNbO_(3)-based lead-free antiferroelectric ceramics
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作者 Cen Liang Changyuan Wang +3 位作者 Wenjun Cao Hanyu Zhao Feng Li Chunchang Wang 《Journal of Advanced Dielectrics》 2023年第1期17-24,共8页
In this work,(1−x)(0.92NaNbO_(3)-0.08BaTiO_(3))-xCa_(0.7)La_(0.2)TiO_(3)(NNBT-xCLT)ceramics were successfully designed and pre­pared by the solid-state reaction method.Investigations on the structure,dielectric,a... In this work,(1−x)(0.92NaNbO_(3)-0.08BaTiO_(3))-xCa_(0.7)La_(0.2)TiO_(3)(NNBT-xCLT)ceramics were successfully designed and pre­pared by the solid-state reaction method.Investigations on the structure,dielectric,and energy storage properties were performed.The NNBT-0.25CLT ceramic with orthorhombic phase at room temperature was found to exhibit extremely small grain size and compacted microstructure.A large Wrec of 3.1 J/cm^(3) and a highηof 91.5%under the electric field of 360 kV/cm were achieved simultaneously in the sample.In addition,the energy storage performance of the sample exhibits thermal stability over the tem­perature range of 25-140°C and the frequency range of 5-500 Hz.The charge and discharge tests reveal that the ceramic shows a large current density CD of 965 A/cm2 and power density PD of 154 MW/cm^(3).This work demonstrates that the NNBT-0.25CLT ceramic is a prospective energy storage material for potential application in the field of pulsed power devices. 展开更多
关键词 Lead-free NaNbO_(3)-based ceramics phase transition energy storage charge discharge performance
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NH_(+)^(4)/K^(+)-substitution-induced C–F–K coordination bonds for designing the highest-temperature hybrid halide double perovskite ferroelastic
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作者 Chang-Feng Wang Na Wang +3 位作者 Chao Shi Heng-Yun Ye Yi Zhang Le-Ping Miao 《Chinese Chemical Letters》 SCIE CAS CSCD 2023年第7期364-367,共4页
Ferroelastic materials with switchable spontaneous strain possess widely potential applications in the field of energy and information conversion.Recently,organic-inorganic hybrid halide double perovskites (OIHHDPs) h... Ferroelastic materials with switchable spontaneous strain possess widely potential applications in the field of energy and information conversion.Recently,organic-inorganic hybrid halide double perovskites (OIHHDPs) have become a charming new platform for developing various functional materials,such as ferroelectrics,fluorescence and X–ray detection.Nevertheless,OIHHDP ferroelastic materials,especially high-temperature ones,are rare.Herein,we initially synthesized an OIHHDP ferroelastic,(2,2-difluoroethanamine)_(2)[(NH_(4))InCl_6](1),which possesses a ferroelastic phase transition at 407 K.Moreover,thanks to the flexible B-site for OIHHDPs,we replaced the NH_(4)^(+) ions within[(NH_(4))InCl_6]_n^(2n–)formworks with K^(+)ions,which endows with coordination bonds between 2,2-difluoroethanamine organic cations and[KInCl_6]_n^(2n–)formworks.Due to the existence of coordination bonds,the phase transition temperature of (2,2-difluoroethanamine)_(2)[KInCl_6](2) can reach 458 K.As far as we know,this value is the highest reported in OIHHDP ferroelastics.This work offers inspiration for the design of high-temperature OIHHDP phase transition materials including ferroelectrics and ferroelastics. 展开更多
关键词 LEAD-free Hybrid halide double perovskites FERROELASTICS Phase transition ORDER-DISORDER
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Lead-free bilayer heterometallic halide perovskite with reversible phase transition and photoluminescence properties
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作者 Qiangqiang Jia Ting Shao +3 位作者 Liang Tong Changyuan Su Dawei Fu Haifeng Lu 《Chinese Chemical Letters》 SCIE CAS CSCD 2023年第4期590-594,共5页
The layered heterometallic halide perovskites, as a newly explored material, have attracted great scientific attention. As one of the representatives of perovskite, lead-free or lead-substituted perovskite materials a... The layered heterometallic halide perovskites, as a newly explored material, have attracted great scientific attention. As one of the representatives of perovskite, lead-free or lead-substituted perovskite materials are widely applied in photovoltaic, sensors, catalysis, detectors and other fields. Therefore, it is urgent to carry out more systematic exploration and expand applicable preresearch, so as to make more interesting discoveries in this new hot spot. As an interesting candidate, heterometallic compounds will introduce more structural adjustability and novel physical properties, which is the main feature to be selected as the research hotspot. Here, we reported a lead-free bilayer heterometallic Ruddlesden-Popper(RP) type perovskite, [(MACH)_(2)CsAgBiBr_(7)](MACH = cyclohexanemethylamine), which possesses a reversible phase transition at 379.6 K/375.1 K during heating-cooling cycle. Besides, it exhibits reddish-brown light emission under 365 nm, meanwhile, CIE chromaticity coordinate is(0.32, 0.45) on the yellow side and correlated color temperature is about 6000 K. Moreover, both the experimental data and theoretical calculation results suggest that [(MACH)_(2)CsAgBiBr_(7)] shows indirect semiconducting characteristics. In summary, this work will inspire the design of lead-free heterometallic perovskite materials for the application of sensors and light-emitting diodes(LEDs) fields. 展开更多
关键词 LEAD-free HETEROMETALLIC PEROVSKITE Phase transition Photoluminescence
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A study of highly activated hydrogen evolution reaction performance in acidic media by 2D heterostructure of N and S doped graphene on MoO_(x)
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作者 Kubra Aydin Seongwon Woo +4 位作者 Vinit Kaluram Kanade Seulgi Choi Chisung Ahn Byungkwon Lim Taesung Kim 《Carbon Energy》 SCIE EI CAS CSCD 2023年第11期68-80,共13页
Herein,a layer of molybdenum oxide(MoO_(x)),a transition metal oxide(TMO),which has outstanding catalytic properties in combination with a carbonbased thin film,is modified to improve the hydrogen production performan... Herein,a layer of molybdenum oxide(MoO_(x)),a transition metal oxide(TMO),which has outstanding catalytic properties in combination with a carbonbased thin film,is modified to improve the hydrogen production performance and protect the MoO_(x)in acidic media.A thin film of graphene is transferred onto the MoO_(x)layer,after which the graphene structure is doped with N and S atoms at room temperature using a plasma doping method to modify the electronic structure and intrinsic properties of the material.The oxygen functional groups in graphene increase the interfacial interactions and electrical contacts between graphene and MoO_(x).The appearance of surface defects such as oxygen vacancies can result in vacancies in MoO_(x).This improves the electrical conductivity and electrochemically accessible surface area.Increasing the number of defects in graphene by adding dopants can significantly affect the chemical reaction at the interfaces and improve the electrochemical performance.These defects in graphene play a crucial role in the adsorption of H^(+)ions on the graphene surface and their transport to the MoO_(x)layer underneath.This enables MoO_(x)to participate in the reaction with the doped graphene.N^(‐)and S^(‐)doped graphene(NSGr)on MoO_(x)is active in acidic media and performs well in terms of hydrogen production.The initial overpotential value of 359 mV for the current density of−10 mA/cm^(2)is lowered to 228 mV after activation. 展开更多
关键词 heteroatom‐doped graphene hydrogen evolution reactions metal‐free catalysts transition metal oxides van der Waals(vdWs)heterostructures
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A chiral lead-free tin(Ⅳ)-based halide organic-inorganic semiconductor with dielectric switching and phase transition
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作者 Hang Peng Qin Liu +2 位作者 Yuhua Liu Yanzi Lu Weiqiang Liao 《Chinese Chemical Letters》 SCIE CAS CSCD 2023年第8期404-407,共4页
Chiral organic-inorganic metal halide semiconductors(OIMHSs)have recently attracted numerous interests due to their unique chirality,structural tunability,and extensive physical properties.However,most reported chiral... Chiral organic-inorganic metal halide semiconductors(OIMHSs)have recently attracted numerous interests due to their unique chirality,structural tunability,and extensive physical properties.However,most reported chiral OIMHSs contain toxic lead,which will be a potential obstacle to their further applications.Herein,we successfully synthesized a novel chiral lead-free tin(IV)-based OIMHS[(R)-3-hydroxyquinuclidinium]_(2)SnCl_(6)([R-HQ]_(2)SnCl_(6)).It exhibits a wide band gap(Eg)of about 4.11 eV.Moreover,[R-HQ]_(2)SnCl6 undergoes a phase transition around 330 K(Tc)and shows distinct dielectric switching characteristics with good repeatability.This work enriches the chiral lead-free OIMHS family and stimulates further exploration of chiral lead-free OIMHS switching materials. 展开更多
关键词 LEAD-free CHIRALITY Organic-inorganic metal halides Dielectric switch Phase transition
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关于自由能的一些讨论 被引量:3
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作者 郭革新 周国香 +1 位作者 王爱坤 何文辰 《大学物理》 北大核心 2004年第6期19-22,共4页
给出了自由能函数的完整表达式,并说明了自由能展开式中各项的物理意义.指出了自由能展开式系数及自变量的共轭变量的意义,吉布斯自由能的一阶偏导数都是热力学变量;吉布斯自由能的二阶偏导数一律都是物性张量.讨论了相变过程中的自由... 给出了自由能函数的完整表达式,并说明了自由能展开式中各项的物理意义.指出了自由能展开式系数及自变量的共轭变量的意义,吉布斯自由能的一阶偏导数都是热力学变量;吉布斯自由能的二阶偏导数一律都是物性张量.讨论了相变过程中的自由能函数展开式应保留的项数等,还给出了相稳定性条件. 展开更多
关键词 自由能 展开式 相变 Landau理论
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基于Gamma-Theta模型的固定转捩数值模拟研究 被引量:2
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作者 成婷婷 蒙泽海 郗超 《航空科学技术》 2015年第2期23-28,共6页
采用γ-~Reθt转捩模型,对NACA0012翼型的固定转捩进行数值模拟,计算了不同雷诺数下刚好激发转捩又不引起过大局部压力扰动和附加阻力的最低粗糙带高度,说明了γ-~Reθt模型模拟固定转捩的能力。通过计算低雷诺数下固定转捩来模拟高雷... 采用γ-~Reθt转捩模型,对NACA0012翼型的固定转捩进行数值模拟,计算了不同雷诺数下刚好激发转捩又不引起过大局部压力扰动和附加阻力的最低粗糙带高度,说明了γ-~Reθt模型模拟固定转捩的能力。通过计算低雷诺数下固定转捩来模拟高雷诺数下自然转捩,计算结果表明固定转捩可以较好地模拟自然转捩。这两种计算结果对风洞试验都有重要的指导意义。 展开更多
关键词 γ-~Reθt转捩模型 粗糙带 自然转捩 固定转捩 数值模拟
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Phase transition in evolution of traffic flow with scale-free property 被引量:2
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作者 沈波 高自友 《Chinese Physics B》 SCIE EI CAS CSCD 2008年第9期3284-3288,共5页
This paper investigates the behaviour of traffic flow in traffic systems with a new model based on the NaSch model and cluster approximation of mean-field theory. The proposed model aims at constructing a mapping rela... This paper investigates the behaviour of traffic flow in traffic systems with a new model based on the NaSch model and cluster approximation of mean-field theory. The proposed model aims at constructing a mapping relationship between the microcosmic behaviour and the macroscopic property of traffic flow. Results demonstrate that scale-free phenomenon of the evolution network becomes obvious when the density value of traffic flow reaches at the critical point of phase transition from free flow to traffic congestion, and jamming is limited in this scale-free structure. 展开更多
关键词 phase transition traffic flow scale-free property cellular automata
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