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玻璃化转变的分子串模型中多分子与单分子跃迁过程的比较研究 被引量:3
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作者 张丽丽 赵兴宇 +4 位作者 周恒为 卫来 王丽娜 张晋鲁 黄以能 《伊犁师范学院学报(自然科学版)》 2010年第3期25-30,共6页
对小分子玻璃的分子串模型,单位时间内分子串的多分子和单分子的跃迁次数进行了近似计算,并基于甘油的模型参数,对多分子和单分子的跃迁次数进行了数值比较.结果表明,与单分子跃迁次数相比,多分子跃迁次数对分子串弛豫的贡献虽然随温度... 对小分子玻璃的分子串模型,单位时间内分子串的多分子和单分子的跃迁次数进行了近似计算,并基于甘油的模型参数,对多分子和单分子的跃迁次数进行了数值比较.结果表明,与单分子跃迁次数相比,多分子跃迁次数对分子串弛豫的贡献虽然随温度升高而增加,但是其贡献仍然是可以忽略的.由于甘油是典型玻璃材料,具有代表性,这应该说明,上述结论可以应用于一般的玻璃材料. 展开更多
关键词 玻璃化转变 弛豫动力学 分子串 分子跃迁
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独立分子串体系复介电常数表达式的简化研究 被引量:1
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作者 赵兴宇 王丽娜 张丽丽 《伊犁师范学院学报(自然科学版)》 2013年第3期49-53,共5页
玻璃化转变的机制探索是凝聚态物理的核心问题之一,玻璃化转变的分子串模型的初步研究结果给出了玻璃的主弛豫动力学奇异特征一般规律的统一的、定量的描述.对于分子串中分子偶极矩取向方位角为Q的自由旋转链来说,近期的研究给出了一个... 玻璃化转变的机制探索是凝聚态物理的核心问题之一,玻璃化转变的分子串模型的初步研究结果给出了玻璃的主弛豫动力学奇异特征一般规律的统一的、定量的描述.对于分子串中分子偶极矩取向方位角为Q的自由旋转链来说,近期的研究给出了一个独立分子串大数系统中每个分子的复介电常数*n e的严格表达式.但是该表达式包含4重求和,在进行数值计算时计算速度较慢,尤其是在分子串串长n较大时,这一问题表现得就更为突出.本文对该表达式的数学性质进行了研究,使表达式去除了1重求和,所用的数值计算时间大约可以减少至原来的1/n. 展开更多
关键词 分子串 复介电常数 简化
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玻璃化转变的分子串模型中分子串弛豫动力学的计算机模拟
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作者 赵兴宇 卫来 +3 位作者 张丽丽 王丽娜 张晋鲁 黄以能 《伊犁师范学院学报(自然科学版)》 2010年第1期24-29,共6页
基于玻璃化转变的分子串模型的分子串哈密顿量(Hamiltonian),提出了模拟分子串的弛豫动力学的蒙特卡罗(Monte Carlo)模拟方案.模拟得出的直分子串的弛豫时间,与分子串模型的弛豫方程所预言的第一弛豫模式的弛豫时间完全一致,即理论预期... 基于玻璃化转变的分子串模型的分子串哈密顿量(Hamiltonian),提出了模拟分子串的弛豫动力学的蒙特卡罗(Monte Carlo)模拟方案.模拟得出的直分子串的弛豫时间,与分子串模型的弛豫方程所预言的第一弛豫模式的弛豫时间完全一致,即理论预期和模拟结果相互印证.这不仅说明分子串模型的分子串弛豫方程至少是第一弛豫模式的理论预言的正确性,同时也说明本文所提出的模拟方法的正确性,并进一步明晰了分子串中分子的随机涨落和跃迁运动的图像,也为三态甚至是多态的分子串弛豫动力学研究,以及对进一步模拟分子串之间的复杂相互作用提供了依据与思路。 展开更多
关键词 弛豫动力学 蒙特卡罗模拟 分子串
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独立分子串体系复介电常数的数值计算探讨
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作者 赵兴宇 穆冬迪 夏正豪 《伊犁师范学院学报(自然科学版)》 2017年第1期39-43,共5页
分子串模型是描述玻璃化转变机制的一个微观模型,能够定量地给出独立分子串体系的复介电常数.针对独立分子串体系的复介电常数数值计算中存在的问题,通过分子在不同串长分子串中分布几率的分析和系列串长分子串介电损耗谱的对比,提出了... 分子串模型是描述玻璃化转变机制的一个微观模型,能够定量地给出独立分子串体系的复介电常数.针对独立分子串体系的复介电常数数值计算中存在的问题,通过分子在不同串长分子串中分布几率的分析和系列串长分子串介电损耗谱的对比,提出了采取截断与抽样的方式来简化独立分子串体系的复介电常数数值计算的方案,并对该方案所给出的计算结果进行了分析,表明了该方案的有效性. 展开更多
关键词 分子串 复介电常数 数值计算
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玻璃化转变的分子串模型中分子串弛豫模式的计算机模拟 被引量:8
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作者 赵兴宇 王丽娜 +4 位作者 樊小辉 张丽丽 卫来 张晋鲁 黄以能 《物理学报》 SCIE EI CAS CSCD 北大核心 2011年第3期474-480,共7页
基于玻璃化转变的分子串模型的哈密顿量(Hamiltonian),提出了模拟分子串第一和第二弛豫模式的蒙特卡罗(Monte Carlo)模拟方案.模拟得出的第一和第二弛豫模式的弛豫时间,与分子串模型中分子串弛豫方程所预言的结果完全一致,即理论预期和... 基于玻璃化转变的分子串模型的哈密顿量(Hamiltonian),提出了模拟分子串第一和第二弛豫模式的蒙特卡罗(Monte Carlo)模拟方案.模拟得出的第一和第二弛豫模式的弛豫时间,与分子串模型中分子串弛豫方程所预言的结果完全一致,即理论预期和模拟结果相互印证.这不仅说明了分子串模型的分子串弛豫方程、至少是第一和第二弛豫模式的理论预言的正确性,同时也表明了本文所提出的模拟方法的有效性,并进一步明晰了分子串中分子的随机涨落和跃迁运动的图像,也为三态甚至是多态的分子串弛豫动力学研究,以及对进一步模拟分子串之间的复杂相互作用提供依据与思路. 展开更多
关键词 弛豫动力学 蒙特卡罗模拟 分子串
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分子串模型中空间弛豫模式的弛豫动力学的蒙特卡罗模拟 被引量:3
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作者 樊小辉 赵兴宇 +4 位作者 王丽娜 张丽丽 周恒为 张晋鲁 黄以能 《物理学报》 SCIE EI CAS CSCD 北大核心 2011年第12期400-405,共6页
基于玻璃化转变的分子串模型的分子串弛豫方程,提出了更为精确的模拟分子串中所有空间弛豫模式(SRM)的蒙特卡罗模拟方案.模拟得出各个SRM的弛豫时间随温度和分子串长度的变化结果与分子串模型中分子串弛豫方程的预言完全一致,即理论预... 基于玻璃化转变的分子串模型的分子串弛豫方程,提出了更为精确的模拟分子串中所有空间弛豫模式(SRM)的蒙特卡罗模拟方案.模拟得出各个SRM的弛豫时间随温度和分子串长度的变化结果与分子串模型中分子串弛豫方程的预言完全一致,即理论预期和模拟结果相互印证.应当指出,分子串能否作为液态中集体单元的必要条件是在考虑到分子串之间的不均匀随机相互作用后,分子串的所有SRM的定性特征是不能改变的,这就需要对不同分子串的SRM之间的耦合进行研究.但是迄今为止,仍未发现相关的严格解,仅有近似的自洽弛豫平均场方法.由此可知,所提出的模拟方案为研究不同分子串的SRM之间的耦合(包括上述自洽场的可行性)提供了必要的基础. 展开更多
关键词 玻璃化转变 弛豫动力学 蒙特卡罗模拟 分子串
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Molecular cross-talk between Helicobacter pylori and human gastric mucosa 被引量:12
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作者 Vittorio Ricci Marco Romano Patrice Boquet 《World Journal of Gastroenterology》 SCIE CAS CSCD 2011年第11期1383-1399,共17页
Helicobacter pylori (H.pylori) has co-evolved with humans to be transmitted from person to person and to colonize the stomach persistently.A well-choreographed equilibrium between the bacterial effectors and host resp... Helicobacter pylori (H.pylori) has co-evolved with humans to be transmitted from person to person and to colonize the stomach persistently.A well-choreographed equilibrium between the bacterial effectors and host responses permits microbial persistence and health of the host,but confers a risk for serious diseases including gastric cancer.During its long coexistence with humans,H.pylori has developed complex strategies to limit the degree and extent of gastric mucosal damage and in? ammation,as well as immune effector activity.The present editorial thus aims to introduce and comment on major advances in the rapidly developing area of H.pylori/human gastric mucosa interaction (and its pathological sequelae),which is the result of millennia of co-evolution of,and thus of reciprocal knowledge between,the pathogen and its human host. 展开更多
关键词 Helicobacter pylori Gastric mucosa Pathogen/host interaction Gastric diseases Bacterial virulence factors CAGA VACA
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Rate Coefficients of Roaming Reaction H+MgH Using Ring Polymer Molecular Dynamics 被引量:1
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作者 Hui Yang Wen-bin Fan +2 位作者 Jun-hua Fang Jianing Song Yongle Li 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2021年第2期149-156,I0001,共9页
The ring-polymer molecular dynamics(RPMD)was used to calculate the thermal rate coefficients of the multi-channel roaming reaction H+MgH→Mg+H_(2).Two reaction channels,tight and roaming,are explicitly considered.This... The ring-polymer molecular dynamics(RPMD)was used to calculate the thermal rate coefficients of the multi-channel roaming reaction H+MgH→Mg+H_(2).Two reaction channels,tight and roaming,are explicitly considered.This is a pioneering attempt of exerting RPMD method to multichannel reactions.With the help of a newly developed optimization-interpolation protocol for preparing the initial structures and adaptive protocol for choosing the force constants,we have successfully obtained the thermal rate coefficients.The results are consistent with those from other theoretical methods,such as variational transition state theory and quantum dynamics.Especially,RPMD results exhibit negative temperature dependence,which is similar to the results from variational transition state theory but different from the ones from ground state quantum dynamics calculations. 展开更多
关键词 Ring-polymer molecular dynamics Semiclassical dynamics Multi-channel reaction Roaming reaction Reaction rate coefficient
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Gene-Ontology Analysis on the Differentially Expressed Genes in Maize (Zea mays L.) Ear Rot 被引量:2
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作者 Guang-Sheng Yuan Jian Gao Zhi-Ming Zhang Juan Du Gui-Qing Mu Guang-Tang Pan 《Journal of Life Sciences》 2013年第3期219-226,共8页
To better know FM (Fusarium moniliforme) induced genes in maize ear rot, GO (gene ontology) method was performed to analyze detail physiological functions in the defensive response after pathogen infection. This g... To better know FM (Fusarium moniliforme) induced genes in maize ear rot, GO (gene ontology) method was performed to analyze detail physiological functions in the defensive response after pathogen infection. This gene annotation system was widely used to investigate large numbers of genes involving in real active role or regulator in cell response. First of all, differentially expressed genes were isolated by using genechip platform at 96 h post-inoculation with FM in maize inbred Bt-1. In total, 482 differentially expressed unique genes were screened out in inbred Bt-1 when compared to mock-inoculated bract tissues. Then, each gene was annotated to define functional class by GO method. Finally, these large FM-responsive genes with significant differentially change were sorted into cellular component, molecular function and biological process with complicated network by molecular annotation system. The demonstrated information in the GO analysis could provide another view for understanding the molecular mechanism and indicate a deeply complicated network with gene function underlying disease development in the host tissue. The findings in this study provide important bases to probe the molecular processes, the alteration of metabolism and the immune mechanism upon the FM infection in maize. 展开更多
关键词 Ear rot GENECHIP Fusarium moniliforme gene ontology Zea mays.
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The Statistical Distribution for 0-Deformed Crystal Lattice Vibration for Generic Atomic String
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作者 Nguyen Thi Ha Loan 《Journal of Physical Science and Application》 2014年第2期136-138,共3页
In this paper, a g-deformation of crystal lattice vibration for generic atomic string is suggested. The expression for energy spectrum depends on g-deformed parameter have been obtained. The statistical distribution o... In this paper, a g-deformation of crystal lattice vibration for generic atomic string is suggested. The expression for energy spectrum depends on g-deformed parameter have been obtained. The statistical distribution of g-deformed crystal lattice vibration is calculated and this result is very much different from there of q-deformed crystal lattice vibration. 展开更多
关键词 Quantum CRYSTAL LATTICE VIBRATION
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P-type AlAs/[GaAs/AlAs] Semiconductor/Superlattice DBR Grown by MBE
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作者 YANChang-ling ZHONGJing-chang 《Semiconductor Photonics and Technology》 CAS 2001年第1期8-12,41,共6页
A p-type AlAs(70.2 nm)/16.5 period [GaAs(3 nm)/AlAs(0.7 nm)] semiconductor/superlatice distributed Bragg reflector (DBR) has been grown on n +-GaAs(100) substrate by V80H molecular beam epitaxy system. Experimental re... A p-type AlAs(70.2 nm)/16.5 period [GaAs(3 nm)/AlAs(0.7 nm)] semiconductor/superlatice distributed Bragg reflector (DBR) has been grown on n +-GaAs(100) substrate by V80H molecular beam epitaxy system. Experimental reflection spectrum shows that its central wavelength is 820 nm, with the peak reflectivity for 10-pair DBR of as high as 96 %, and the reflection bandwidth of as wide as 90 nm. We formed a 20×20 μm 2 square mesa to measure the series resistance using wet chemical etching. From the measurement result, the series resistance of about 50 Ω is obtained at a moderate doping (3×10 18 cm -3 ). Finally, the dependence of the resistance of the DBR on the temperature is analyzed. From the experimental result, it is found that the mechanism of the low series resistance of this kind of DBR may increase the tunneling current in the semiconductor/superlattice mirror structure, which will result in a decrease in series resistance. 展开更多
关键词 Distributed Bragg reflector SUPERLATTICE Reflection spectrum Series resistance Molecular beam epitaxy
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Recent Advances in Multifunctional Capsule Catalysts in Heterogeneous Catalysis
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作者 Xin-hua Gao Qing-xiang Ma +2 位作者 Tian-sheng Zha Jun Bao Noritatsu Tsubaki 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2018年第4期393-403,613,共12页
Capsule catalysts composed of pre-shaped core catalysts and layer zeolites have been widely used in the tandem reactions where multiple continuous reactions are combined into one process. They show excellent catalytic... Capsule catalysts composed of pre-shaped core catalysts and layer zeolites have been widely used in the tandem reactions where multiple continuous reactions are combined into one process. They show excellent catalytic performance in heterogeneous catalysis, including the direct synthesis of middle isoparaflins or dimethyl ether from syngas, as compared to the conventional hybrid catalysts. The present review highlights the recent development in the design of capsule catalysts and their catalytic applications in heterogeneous catalysis. The capsule catalyst preparation methods are introduced in detail, such as hydrothermal synthe- sis method, dual-layer method, physically adhesive method and single crystal crystallization method. Purthermore, several new applications of capsule catalysts in heterogeneous cat- alytic processes are presented such as in the direct synthesis of liquefied petroleum gas from syngas, the direct synthesis of para-xylene from syngas and methane dehydroaromatization. In addition, the development in the design of multifunctional capsule catalysts is discussed, which makes the capsule catalyst not just a simple combination of two dill)rent catalysts, but has some special functions such as changing the surface hydrophobic or acid properties of the core catalysts. Finally, the future perspectives of the design and applications of capsule catalysts in heterogeneous catalysis are provided. 展开更多
关键词 Capsule catalyst Tandem reaction ZEOLITE Heterogeneous catalysis
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取向玻璃体系中分子之间取向关联的模型化及其模拟与分析 被引量:5
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作者 张丽丽 张晋鲁 +2 位作者 蒋建国 周恒为 黄以能 《物理学报》 SCIE EI CAS CSCD 北大核心 2008年第9期5817-5822,共6页
提出了一个描述取向玻璃系统中分子间取向关联的有效键模型.基于该模型对该系统中分子之间取向关联的拓扑结构进行了计算机模拟.结果表明当成键概率较小时,成键分子大部分以分子串的形式出现,并基于概率分析对此现象进行了解释.深入地,... 提出了一个描述取向玻璃系统中分子间取向关联的有效键模型.基于该模型对该系统中分子之间取向关联的拓扑结构进行了计算机模拟.结果表明当成键概率较小时,成键分子大部分以分子串的形式出现,并基于概率分析对此现象进行了解释.深入地,用分子串模型对模拟结果进行了分析,并且基于分析结果讨论了分子串模型的合理性和可行性. 展开更多
关键词 玻璃化转变 取向玻璃 拓扑结构 分子串模型
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A facile synthesis of 2-aryloxypyrimidine derivatives via a tandem reductive amination/intermolecular S_NAr sequence 被引量:4
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作者 Hai-feng WU Pei-zhi ZHANG Jun WU 《Journal of Zhejiang University-Science B(Biomedicine & Biotechnology)》 SCIE CAS CSCD 2010年第2期94-101,共8页
A novel tandem reductive amination/intermolecular nucleophilic aromatic substitution (SNAr) sequence has been established for the synthesis of amine containing pyrimidine in formation of one carbon-oxygen and one carb... A novel tandem reductive amination/intermolecular nucleophilic aromatic substitution (SNAr) sequence has been established for the synthesis of amine containing pyrimidine in formation of one carbon-oxygen and one carbon-nitrogen bonds in a one-pot fashion. Treatment of aldehyde with arylamine, 2-methanesulfonyl-4,6-dimeth-oxypyrimidine and sodium borohydride provides good overall yield. The p-toluenesulfonic acid (PTSA) can be used as activator and is generally needed in the reaction. Dioxane is the preferred reaction solvent, but reactions can also be carried out in tetrahydrofuran (THF), MeCN, toluene and dichloromethane. The procedure is carried out effectively in the presence of K2CO3. The reaction proceeds smoothly with aromatic aldehydes and arylamines possessing elec-tron-donating or-withdrawing groups. This method can be applied to the synthesis of the oilseed rape herbicide and is superior to the classical one in several aspects: cutting out several purification steps, minimizing solvent use and chemical waste, and saving time. Its advantages such as operational convenience, high-efficient synthesis, and starting material availability make it a desirable method for preparing amines with molecular diversity and biological activity. 展开更多
关键词 Reductive amination/intermolecular SNAr C-O and C-N bonds Amine PYRIMIDINE HERBICIDE
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Study on the flow field and concentration characteristics of the multiple tandem jets in crossflow 被引量:23
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作者 LI ZhiWei HUAI WenXin QIAN ZhongDong 《Science China(Technological Sciences)》 SCIE EI CAS 2012年第10期2778-2788,共11页
The characteristics of single and multiple tandem jets(n=2,3,4) in crossflow have been investigated using the realizable k-ε model.The results of this model agree well with experimental measurements using PIV(Particl... The characteristics of single and multiple tandem jets(n=2,3,4) in crossflow have been investigated using the realizable k-ε model.The results of this model agree well with experimental measurements using PIV(Particle Image Velocimetry) or LIF(Laser Induced Fluorescence).We analyzed the calculated results and obtained detailed properties of velocity and concentration of the multiple jets in the pre-merging and post-merging regions.When the velocity ratio is identical,the bending degree of the leading jet is greater than that of the rear jets.The last jet penetrates deeper as the jet number increases,and the shielding effect of the front jet declines with jet spacing increase.Interaction of the jet and crossflow induces formation and development of a counter-rotating vortex pair(CVP).CVP makes the distribution of concentration appear kidney-shaped(except in the merging region),and maximum concentration is at the center of the counter-rotating vortex.Concentration at the CVP center is 1.03-1.4 times that of the local jet trajectory.Post-merging velocity and concentration characteristics differ from those of the single jet because of the shielding effect and mixing of all jets.This paper presents a unified formula of trajectory,concentration half-width and trajectory dilution,by introducing a reduction factor. 展开更多
关键词 multiple jets DILUTION TRAJECTORY concentration half-width counter-rotating vortex pair(CVP)
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Triggering a [2]rotaxane molecular shuttle through hydrogen sulfide
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作者 Shun Yang Zhoulin Luan +2 位作者 Chuan Gao Jingjing Yu Dahui Qu 《Science China Chemistry》 SCIE EI CAS CSCD 2018年第3期306-310,共5页
A novel chemically-controlled [2]rotaxane molecular shuttle was successfully designed and synthesized. A H_2 S-responsive bulk barrier was introduced between the two identical recognition stations of the [2]rotaxane t... A novel chemically-controlled [2]rotaxane molecular shuttle was successfully designed and synthesized. A H_2 S-responsive bulk barrier was introduced between the two identical recognition stations of the [2]rotaxane to prevent dynamic shuttling of the macrocycle. Upon addition of H_2 S, the complete intramolecular cascade reaction occurs in a controllable manner, resulting in removal of the bulk barrier and the shuttling motion of the macrocycle between the two stations recovers. 展开更多
关键词 ROTAXANE molecular shuttle chemically-controlled hydrogen sulfide STIMULI-RESPONSIVE
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