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Polar Functions for Fractional Brownian Motion
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作者 肖益民 《Chinese Quarterly Journal of Mathematics》 CSCD 1992年第1期76-80,共5页
Let X (t)(t∈R^N) be a d-dimensional fractional Brownian motion. A contiunous function f:R^N→R^d is called a polar function of X(t)(t∈R^N) if P{ t∈R^N\{0},X(t)=t(t)}=0. In this paper, the characteristies of the cla... Let X (t)(t∈R^N) be a d-dimensional fractional Brownian motion. A contiunous function f:R^N→R^d is called a polar function of X(t)(t∈R^N) if P{ t∈R^N\{0},X(t)=t(t)}=0. In this paper, the characteristies of the class of polar functions are studied. Our theorem 1 improves the previous results of Graversen and Legall. Theorem2 solves a problem of Legall (1987) on Brownian motion. 展开更多
关键词 fractional Brownian motion polar function Lipschitz function class quasi-helix Hausdorff dimension
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INTERSECTIONS AND POLAR FUNCTIONS OF FRACTIONAL BROWNIAN SHEETS 被引量:4
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作者 陈振龙 《Acta Mathematica Scientia》 SCIE CSCD 2008年第4期779-796,共18页
Let B^H={B^H(t),t∈R^N+}be a real-valued(N,d)fractional Brownian sheet with Hurst index H=(H1,…,HN).The characteristics of the polar functions for B^H are discussed.The relationship between the class of contin... Let B^H={B^H(t),t∈R^N+}be a real-valued(N,d)fractional Brownian sheet with Hurst index H=(H1,…,HN).The characteristics of the polar functions for B^H are discussed.The relationship between the class of continuous functions satisfying Lipschitz condition and the class of polar-functions of B^H is obtained.The Hausdorff dimension about the fixed points and the inequality about the Kolmogorov’s entropy index for B^H are presented.Furthermore,it is proved that any two independent fractional Brownian sheets are nonintersecting in some conditions.A problem proposed by LeGall about the existence of no-polar continuous functions satisfying the Holder condition is also solved. 展开更多
关键词 Fractional Brownian sheet polar function Hausdorff dimension INTERSECTION
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Mechanistic insights of the controlled release capacity of polar functional group in transdermal drug delivery system:the relationship of hydrogen bonding strength and controlled release capacity 被引量:5
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作者 Zheng Luo Chao Liu +4 位作者 Peng Quan Degong Yang Hanqing Zhao Xiaocao Wan Liang Fang 《Acta Pharmaceutica Sinica B》 SCIE CAS CSCD 2020年第5期928-945,共18页
Background:Hydrogen bonding interaction was considered to play a critical role in controlling drug release from transdermal patch.However,the quantitative evaluation of hydrogen bonding strength between drug and polar... Background:Hydrogen bonding interaction was considered to play a critical role in controlling drug release from transdermal patch.However,the quantitative evaluation of hydrogen bonding strength between drug and polar functional group was rarely reported,and the relationship between hydrogen bonding strength and controlled release capacity of pressure sensitive adhesive(PSA)was not well understood.The present study shed light on this relationship.Methods:Acrylate PSAs with amide group were synthesized by a free radical-initiated solution polymerization.Six drugs,i.e.,etodolac,ketoprofen,gemfibrozil,zolmitriptan,propranolol and lidocaine,were selected as model drugs.In vitro drug release and skin permeation experiments and in vivo pharmacokinetic experiment were performed.Partial correlation analysis,fourier-transform infrared spectroscopy and molecular simulation were conducted to provide molecular details of drug-PSA interactions.Mechanical test,rheology study,and modulated differential scanning calorimetry study were performed to scrutinize the free volume and molecular mobility of PSAs.Results:Release rate of all six drugs from amide PSAs decreased with the increase of amide group concentrations;however,only zolmitriptan and propranolol showed decreased skin permeation rate.It was found that drug release was controlled by amide group through hydrogen bonding,and controlled release extent was positively correlated with hydrogen bonding strength.Conclusion:From these results,we concluded that drugs with strong hydrogen bond forming ability and high skin permeation were suitable to use amide PSAs to regulate their release rate from patch. 展开更多
关键词 Controlled release polar functional group Hydrogen bonding strength PHARMACOKINETICS Pressure sensitive adhesive Hydrogen bonding interaction Transdermal patch Stratum corneum
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Polar Functions of Multiparameter Bifractional Brownian Sheets
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作者 Zhen-long Chen 《Acta Mathematicae Applicatae Sinica》 SCIE CSCD 2009年第2期255-272,共18页
Let B^H,K : (B^H,K(t), t ∈R+^N} be an (N,d)-bifractional Brownian sheet with Hurst indices H = (H1,..., HN) ∈ (0, 1)^N and K = (K1,..., KN)∈ (0, 1]^N. The characteristics of the polar functions for B^... Let B^H,K : (B^H,K(t), t ∈R+^N} be an (N,d)-bifractional Brownian sheet with Hurst indices H = (H1,..., HN) ∈ (0, 1)^N and K = (K1,..., KN)∈ (0, 1]^N. The characteristics of the polar functions for B^H,K are investigated. The relationship between the class of continuous functions satisfying the Lipschitz condition and the class of polar-functions of B^H,K is presented. The Hausdorff dimension of the fixed points and an inequality concerning the Kolmogorov's entropy index for B^H,K are obtained. A question proposed by LeGall about the existence of no-polar, continuous functions statisfying the Holder condition is also solved. 展开更多
关键词 Bifractional Brownian sheet polar function Hausdorff dimension packing dimension capacity
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Polar Functions and Intersections of the Random String Processes
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作者 Zhen Long CHEN 《Acta Mathematica Sinica,English Series》 SCIE CSCD 2012年第10期2067-2088,共22页
Let {us (x) : s 〉 0, x ∈ JR} be a random string taking values in ]Rd. The main goal of this paper is to discuss the characteristics of the polar functions of {us (x) : s ≥ 0, x ∈ JR}. The relationship betwee... Let {us (x) : s 〉 0, x ∈ JR} be a random string taking values in ]Rd. The main goal of this paper is to discuss the characteristics of the polar functions of {us (x) : s ≥ 0, x ∈ JR}. The relationship between a class of continuous functions satisfying the HSlder condition and a class of polar-functions of {us(x) : s 〉 0, x ∈ R} is presented. The Hausdorff and packing dimensions of the set that the string intersects a given non-polar continuous function are determined. The upper and lower bounds are obtained for the probability that the string intersects a given function in terms of respectively Hausdorff measure and capacity. 展开更多
关键词 Random string process stationary pinned string polar function Hausdorff dimension packing dimension capacity
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FERM domain phosphorylation and endogenous 3'UTR are not essential for regulating the function and subcellular localization of polarity protein Crumbs
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作者 Haowei Cao Rui Xu +3 位作者 Qiping Shi Dandan Zhang Juan Huang Yang Hong 《Journal of Genetics and Genomics》 SCIE CAS CSCD 2017年第8期409-412,共4页
In the past two decades, extensive studies have focused on a group of so-called polarity proteins that play conserved and essential functions in establishing and maintaining cell polarity in epithelial cells. Among th... In the past two decades, extensive studies have focused on a group of so-called polarity proteins that play conserved and essential functions in establishing and maintaining cell polarity in epithelial cells. Among them, Crumbs (Crb) is the only trans- membrane polarity protein characterized to date (Tepass et al., 展开更多
关键词 FERM domain phosphorylation and endogenous 3’UTR are not essential for regulating the function and subcellular localization of polarity protein Crumbs UTR
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Polarity for a Class of Levy Processes 被引量:2
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作者 Wu Chuan-ju Liu Lu-qin 《Wuhan University Journal of Natural Sciences》 EI CAS 2002年第4期394-398,共5页
Polar set of Markov processes is an important concept in probabilistic potential theory,but it is not easy to judge the polarity of the sets.In this paper,we give some results which can be easily used to examine the p... Polar set of Markov processes is an important concept in probabilistic potential theory,but it is not easy to judge the polarity of the sets.In this paper,we give some results which can be easily used to examine the polarity of the sets whenX t belongs to a special class of Levy processes.We also give a result about polar functions of symmetric stable processes. 展开更多
关键词 Levy process SUBORDINATOR (essentially)polar set polar function
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基于S-Function的PEM燃料电池建模仿真分析 被引量:6
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作者 郭健忠 王家欣 +1 位作者 孙凯华 严运兵 《中国科技论文》 CAS 北大核心 2020年第12期1364-1370,共7页
采用MATLAB/Simulink中的S函数模块,基于质子交换膜燃料电池(proton exchange membrane fuel cell,PEMFC)电化学特性进行仿真建模。该方法与传统建模相较,优点在于用代码方式表达,方便工程师根据自己的需要加以剪裁,集成度高,通用性强,... 采用MATLAB/Simulink中的S函数模块,基于质子交换膜燃料电池(proton exchange membrane fuel cell,PEMFC)电化学特性进行仿真建模。该方法与传统建模相较,优点在于用代码方式表达,方便工程师根据自己的需要加以剪裁,集成度高,通用性强,仿真程序编写简单。通过S函数建立的电化学模型,可研究环境变量以及参变量对电堆动态输出性能与非线性内阻(极化电压)产生的影响。精准的PEMFC仿真模型在电堆的输入参数出现阶跃变化时,能及时地体现出电堆电压、输出功率、极化曲线等的动态响应,有助于控制系统的研发。仿真分析表明,仿真结果与实验数据完全吻合,验证了S函数模型的有效性和准确性,此建模方式可推广至PEMFC辅助系统与整车控制系统。 展开更多
关键词 质子交换膜燃料电池 仿真建模 S函数 极化电压 动态响应
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MicroRNAs in tumor immunity:functional regulation in tumor-associated macrophages 被引量:6
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作者 Chong CHEN Jia-ming LIU Yun-ping LUO 《Journal of Zhejiang University-Science B(Biomedicine & Biotechnology)》 SCIE CAS CSCD 2020年第1期12-28,共17页
Tumor-associated macrophages(TAMs)are the most abundant immune cells in the tumor microenvironment(TME)and are critical for cancer initiation and progression.MicroRNAs(miRNAs)could notably influence the phenotype of T... Tumor-associated macrophages(TAMs)are the most abundant immune cells in the tumor microenvironment(TME)and are critical for cancer initiation and progression.MicroRNAs(miRNAs)could notably influence the phenotype of TAMs through various targets and signal pathways during cancer progression due to their posttranscriptional regulation.In this review,we discuss mainly the regulatory function of miRNAs on macrophage differentiation,functional polarization,and cellular crosstalk.Firstly,during the generation process,miRNAs take part in the differentiation from myeloid cells to mature macrophages,and this maturation process directly influences their recruitment into the TME,attracted by tumor cells.Secondly,macrophages in the TME can be either tumor-promoting or tumor-suppressing,depending on their functional polarization.Large numbers of miRNAs can influence the polarization of macrophages,which is crucial for tumor progression,including tumor cell invasion,intravasation,extravasation,and premetastatic site formation.Thirdly,crosstalk between tumor cells and macrophages is essential for TME formation and tumor progression,and miRNAs can be the mediator of communication in different forms,especially when encapsulated in microvesicles or exosomes.We also assess the potential value of certain macrophage-related miRNAs(MRMs)as diagnostic and prognostic markers,and discuss the possible development of MRM-based therapies. 展开更多
关键词 MICRORNA Tumor microenvironment Tumor-associated macrophage functional polarization
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Degree of polarization based on the three-component pBRDF model for metallic materials 被引量:9
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作者 Kai Wang Jing-Ping Zhu Hong Liu 《Chinese Physics B》 SCIE EI CAS CSCD 2017年第2期254-259,共6页
An expression of degree of polarization(DOP) for metallic material is presented based on the three-component polarized bidirectional reflectance distribution function(p BRDF) model with considering specular reflec... An expression of degree of polarization(DOP) for metallic material is presented based on the three-component polarized bidirectional reflectance distribution function(p BRDF) model with considering specular reflection, directional diffuse reflection and ideal diffuse reflection. The three-component p BRDF model with a detailed reflection assumption is validated by comparing simulations with measurements. The DOP expression presented in this paper is related to surface roughness, which makes it more reasonable in physics. Test results for two metallic samples show that the DOP based on the three-component p BRDF model accords well with the measurement and the error of existing DOP expression is significantly reduced by introducing the diffuse reflection. It indicates that our DOP expression describes the polarized reflection properties of metallic surfaces more accurately. 展开更多
关键词 degree of polarization(DOP) polarized bidirectional reflectance distribution function(pBRDF) metallic materials
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Spin polarization effect for Mn2 molecule 被引量:3
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作者 阎世英 徐国亮 《Chinese Physics B》 SCIE EI CAS CSCD 2007年第3期686-691,共6页
The density functional theory method (DFT) (b3p86) of Gaussian 03 has been used to optimize the structure of the Mn2 molecule. The result shows that the ground state of the Mn2 molecule is an 11-multiple state, in... The density functional theory method (DFT) (b3p86) of Gaussian 03 has been used to optimize the structure of the Mn2 molecule. The result shows that the ground state of the Mn2 molecule is an 11-multiple state, indicating a spin polarization effect in the Mn2 molecule, a transition metal element molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher-energy states. So the ground state for Mn2 molecule being of an 11-multiple state is the indicative of spin polarization effect of the Mn2 molecule among those in the transition metal elements: that is, there are 10 parallel spin electrons in a Mn2 molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacious orbitals so that the energy of the Mn2 molecule is minimized. It can be concluded that the effect of parallel spin in the Mn2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state and other states of the Mn2 molecule are derived. The dissociation energy De for the ground state of the Mn2 molecule is 1.4477 eV, equilibrium bond length Re is 0.2506 nm, vibration frequency ωe is 211.51 cm^-1. Its force constants f2, f3, and f4 are 0.7240 aJ·nm-2, -3.35574 aJ·nm^-3, 11.4813 aJ·nm^-4 respectively. The other spectroscopic data for the ground state of the Mn2 molecule ωeχe, Be, αe are 1.5301 cm^-1, 0.0978 cm^-1, 7.7825×10^-4 cm^-1 respectively. 展开更多
关键词 MN2 spin polarization density functional theory potential function
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Spin polarization effect for Fe2 molecule 被引量:3
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作者 阎世英 朱正和 《Chinese Physics B》 SCIE EI CAS CSCD 2006年第7期1517-1521,共5页
This paper uses the density functional theory (DFT)(B3p86) of Gaussian03 to optimize the structure of Fe2 molecule. The result shows that the ground state for Fe2 molecule is a 9-multiple state, which shows spin p... This paper uses the density functional theory (DFT)(B3p86) of Gaussian03 to optimize the structure of Fe2 molecule. The result shows that the ground state for Fe2 molecule is a 9-multiple state, which shows spin polarization effect of Fe2 molecule of transition metal elements for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions with higher energy states. So, that the ground state for Fe2 molecule is a 9-multiple state is indicative of the spin polarization effect of Fe2 molecule of transition metal elements. That is, there exist 8 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of the Fe2 molecule is minimized. It can be concluded that the effect of parallel spin of the Fe2 molecule is laFger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell Sorbie potential functions with the parameters for the ground state and other states of Fe2 molecule are derived. Dissociation energy De for the ground state of Fe2 molecule is 2.8586ev, equilibrium bond length Re is 0.2124nm, vibration frequency we is 336.38 cm^-1. Its force constants f2, f3, and f4 are 1.8615aJ.nm^-2, -8.6704aJ.nm^-3, 29.1676aj.nm^-4 respectively. The other spectroscopic data for the ground state of Fe2 molecule weXe, Be, αe are 1.5461 cm^-1, 0.1339cm^-1, 7.3428× 10^-4 cm^-1 respectively. 展开更多
关键词 FE2 spin polarization density functional theory potential function
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Lambda polarization at the Electron-ion collider in China 被引量:1
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作者 Zhaohuizi Ji Xiao-Yan Zhao +2 位作者 Ai-Qiang Guo Qing-Hua Xu Jin-Long Zhang 《Nuclear Science and Techniques》 SCIE EI CAS CSCD 2023年第10期117-125,共9页
Lambda polarization can be measured through its self-analyzing weak decay, making it an ideal candidate for studying spin effects in high-energy scattering. In lepton-nucleon deep inelastic scattering(DIS), Lambda pol... Lambda polarization can be measured through its self-analyzing weak decay, making it an ideal candidate for studying spin effects in high-energy scattering. In lepton-nucleon deep inelastic scattering(DIS), Lambda polarization measurements can probe polarized parton distribution functions(PDFs) and polarized fragmentation functions(FFs). One of the most promising facilities for high-energy nuclear physics research is the proposed Electron-ion collider in China(EicC). As a next-generation facility, EicC is set to advance our understanding of nuclear physics to new heights. In this article, we study the Lambda production in electron-proton collisions at the EicC energy, in particular the reconstruction of Lambda based on the performance of the designed EicC detector. In addition, taking spontaneous transverse polarization as an example, we provide a theoretical prediction with a statistical projection based on one month of EicC data, offering valuable insights into future research prospects. 展开更多
关键词 Electron-ion collider in China Lambda polarization polarizing fragmentation functions Nucleon structure
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Functionalized Copolymers of Isobutylene with Vinyl Phenol: Synthesis,Characterization, and Property 被引量:2
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作者 Shi-Xuan Yang Zi-Yu Fan +2 位作者 Feng-Yu Zhang Si-Hao Li Yi-Xian Wu 《Chinese Journal of Polymer Science》 SCIE CAS CSCD 2019年第9期919-929,共11页
The random copolymers of isobutylene (IB) with polar comonomers of 4-acetoxystyrene (ACS) or 4-tert-butoxystyrene (TBO), P(IB-co-ACS) and P(IB-co-TBO), could be successfully synthesized via cationic copolymerization w... The random copolymers of isobutylene (IB) with polar comonomers of 4-acetoxystyrene (ACS) or 4-tert-butoxystyrene (TBO), P(IB-co-ACS) and P(IB-co-TBO), could be successfully synthesized via cationic copolymerization with FeCh-based initiating system. The kinetics of the cationic copolymerization process was in situ investigated by inserting a diamond probe into the reaction system by ATR-FTIR spectroscopy. The chemical structure and incorporation content of polar comonomers in the copolymers were characterized by GPC with RI/UV dual detectors and 1H-NMR spectroscopy. The corresponding functionalized random copolymers of IB with vinyl phenol P(IB-co-POH) carrying phenolic hydroxyl side groups could be further prepared via the complete hydrolysis of acetoxyl side groups in P(IB-co-ACS) or tert-butoxyl side groups in P(IB-co-TBO) copolymers. The functionalized P(IB-co-POH) copolymers became hydrophilic with water contact angle (WCA) of ca. 80° for the self-assembly in hot water, compared to the hydrophobic polyisobutylene with WCA of ca. 110°. The functionalized P(IB-co-POH) copolymers also displayed an excellent self-healing property due to the interaction of intermolecular hydrogen bonding and formation of three dimentional supramolecular networks from phenolic hydroxyl side groups. Furthermore, P(IB-co-POH) copolymers also provided a good matrix for the homogeneous dispersion for silica nanoparticles due to the formation of hydrogen bonding between copolymer chains and silica nanoparticles. 展开更多
关键词 CATIONIC polymerization ISOBUTYLENE COPOLYMERS polar MONOMER functionALIZED polyisobutylenes
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Spin polarization effect for Co2 molecule 被引量:2
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作者 阎世英 鲍文胜 《Chinese Physics B》 SCIE EI CAS CSCD 2007年第12期3675-3680,共6页
The density functional theory (DFT)(b3p86) of Gaussian 03 has been used to optimize the structure of the Co2 molecule, a transition metal element molecule. The result shows that the ground state for the Co2 molecu... The density functional theory (DFT)(b3p86) of Gaussian 03 has been used to optimize the structure of the Co2 molecule, a transition metal element molecule. The result shows that the ground state for the Co2 molecule is a 7-multiple state, indicating a spin polarization effect in the Co2 molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state is not mingled with wavefunctions of higher-energy states. So for the ground state of Co2 molecule to be a 7-multiple state is the indicative of spin polarization effect of the Co2 molecule, that is, there exist 6 parallel spin electrons in a Co2 molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacial orbitals so that the energy of the Co2 molecule is minimized. It can be concluded that the effect of parallel spin in the Co2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state and the other states of the Co2 molecule are derived. The dissociation energy De for the ground state of Co2 molecule is 4.0489eV, equilibrium bond length Re is 0.2061 nm, and vibration frequency we is 378.13 cm^-1. Its diatomic molecule force constants f2, f3, and f4 are 2.4824 aJ·nm^-2, -7.3451 aJ·nm^-3, and 11.2222 aJ·nm^-4 respectively(1 aJ=10^-18 J). The other spectroscopic data for the ground state of Co2 molecule ωeХe, Be, and αe are 0.7202 cm^-1, 0.1347 cm^-1, and 2.9120× 10^-1 cm^-1 respectively. And weXe is the non-syntonic part of frequency, Be is the rotational constant, αe is revised constant of rotational constant for non-rigid part of Co2 molecule. 展开更多
关键词 CO2 spin polarization density functional theory potential function
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SOME REMARKS ON HOLOMORPHIC FUNCTIONS AND TAYLOR SERIES IN C^n 被引量:4
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作者 余家荣 《Acta Mathematica Scientia》 SCIE CSCD 2008年第4期721-726,共6页
Some previous results on convergence of Taylor series in C^n [3] are improved by indicating outside the domain of convergence the points where the series diverges and simplifying some proofs. These results contain the... Some previous results on convergence of Taylor series in C^n [3] are improved by indicating outside the domain of convergence the points where the series diverges and simplifying some proofs. These results contain the Cauchy-Hadamard theorem in C. Some Cauchy integral formulas of a holomorphic function on a closed ball in C^n are constructed and the Taylor series expansion is deduced. 展开更多
关键词 polar coordinates Taylor series holomorphic functions
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Synthesis of Hydroxy-functionalized Ultrahigh Molecular Weight Polyethylene Using Fluorenylamidotitanium Complex 被引量:2
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作者 Xiang-Yang Song Qiong Ma +1 位作者 Hao-Bo Yuan Zheng-Guo Cai 《Chinese Journal of Polymer Science》 SCIE CAS CSCD 2018年第2期171-175,共5页
Copolymerizations of ethylene and 1-dodecene were conducted with a series of ansa-fluorenylamidodimethyltitanium complexes, [t-BuNSiMe2Flu]TiMe2(1a), [t-BuNSiMe2(2,7-^tBu2Flu)]TiMe2(1 b), and [(1-adamantyl)NSi... Copolymerizations of ethylene and 1-dodecene were conducted with a series of ansa-fluorenylamidodimethyltitanium complexes, [t-BuNSiMe2Flu]TiMe2(1a), [t-BuNSiMe2(2,7-^tBu2Flu)]TiMe2(1 b), and [(1-adamantyl)NSiMe2(2,7-^tBu2Flu)]TiMe2(1c) activated by modified methylaluminoxane. The activity increased by the introduction of the alkyl groups on the fluorenyl and amido ligands, and 1c produced the highest molecular weight copolymers. Complex 1c also promoted copolymerization of ethylene and ^iBu3 Al protected 10-undecen-1-ol with high activity(~2000 kg·mol^-1·h^-1), affording hydroxy-functionalized ultrahigh molecular weight polyethylene. The hydroxy content of the copolymers obtained was controllable by changing comonomer feed ratio. The introduction of a small amount of hydroxy group can alter the surface properties of polyethylene. 展开更多
关键词 Single-site catalyst Ethylene polar monomer COPOLYMERIZATION Hydroxy-functionalized polyethylene
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Current-induced pseudospin polarization in silicene
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作者 王磊 朱国宝 《Chinese Physics B》 SCIE EI CAS CSCD 2014年第9期539-543,共5页
The pseudospin polarization induced by an external electric field in silicene in the presence of weakly spin- independent impurities is considered theoretically in the linear response regime based on Green's function... The pseudospin polarization induced by an external electric field in silicene in the presence of weakly spin- independent impurities is considered theoretically in the linear response regime based on Green's function method. We study the effects of the interplay between the sublattice potential and the intrinsic spin orbit coupling on the pseudospin polarization. We show that the pseudospin polarization perpendicular to the electric field is independent of the impurity parameter, while the pseudospin polarization in the direction of the electric field is sensitive to the impurity parameter. The dependences of the pseudospin polarizations on the chemical potential are studied. 展开更多
关键词 SILICENE pseudospin polarization Green's function
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Spin polarization effect for molecule Ta2
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作者 谢安东 《Chinese Physics B》 SCIE EI CAS CSCD 2006年第2期324-328,共5页
Density functional theory (DFT) (B3p86) has been used to optimize the structure of the molecule Ta2. The result shows that the ground state of molecule Ta2 is a 7-multiple state and its electronic configuration is... Density functional theory (DFT) (B3p86) has been used to optimize the structure of the molecule Ta2. The result shows that the ground state of molecule Ta2 is a 7-multiple state and its electronic configuration is ^7∑u^+, which shows the spin polarization effect for molecule Ta2 of transition metal elements for the first time. Meanwhile, spin pollution has not been found because the wavefunction of the ground state does not mix with those of higher states. So, the fact that the ground state of molecule Ta2 is a 7-multiple state indicates a spin polarization effect of molecule Ta2 of the transition metal elements, i.e. there exist 6 parallel spin electrons and the non-conjugated electrons are greatest in number. These electrons occupy different space orbitals so that the energy of molecule Ta2 is minimized. It can be concluded that the effect of parallel spin of the molecule Ta2 is larger than the effect of the conjugated molecule, which is obviously related to the effect of d-electron delocalization. In addition, the Murrell-Sorbie potential functions with parameters for the ground state ^7∑u^+ and other states of the molecule Ta2 are derived. The dissociation energy De, equilibrium bond length Re and vibration frequency we for the ground state of molecule Ta2 are 4.5513eV, 0.2433nm and 173.06cm^-1, respectively. Its force constants f2, f3 and f4 are 1.5965×10^2aJ.nm^-2, -6.4722×10^3aJ·nm^-3 and 29.4851×10^4aJ·nm^-4, respectively. Other spectroscopic data we xe, Be and αe for the ground state of Ta2 are 0.2078cm^-1, 0.0315 cm^-1 and 0.7858×10^-4 cm^-1, respectively. 展开更多
关键词 TA2 spin polarization density functional theory potential function
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Spin polarization effect for Os2 molecule
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作者 谢安东 阎世英 +1 位作者 朱正和 傅依备 《Chinese Physics B》 SCIE EI CAS CSCD 2005年第9期1808-1812,共5页
Density functional Theory (DFT) (B3p86) of Gaussian03 has been used to optimize the structure of Os2 molecule. The result shows that the ground state for Os2 molecule is 9-multiple state and its electronic configu... Density functional Theory (DFT) (B3p86) of Gaussian03 has been used to optimize the structure of Os2 molecule. The result shows that the ground state for Os2 molecule is 9-multiple state and its electronic configuration is ^9∑^+g, which shows spin polarization effect of Os2 molecule of transition metal elements for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions with higher energy states. So, the fact that the ground state for Os2 molecule is a 9-multiple state is indicative of spin polarization effect of Os2 molecule of transition metal elements. That is, there exist 8 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Os2 molecule is minimized. It can be concluded that the effect of parallel spin of Os2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state ^9∑^+g and other states of Os2 molecule are derived. Dissociation energy De for the ground state of Os2 molecule is 3.3971eV, equilibrium bond length Re is 0.2403nm, vibration frequency ωe is 235.32cm^-1. Its force constants f2, f3, and f4 are 3.1032×10^2aJ·nm^-2, -14.3425×10^3aJ·nm^-3 and 50.5792×10^4aJ·nm^-4 respectively. The other spectroscopic data for the ground state of Os2 molecule ωexe, Be and ae are 0.4277cm^- 1, 0.0307cm^- 1 and 0.6491 × 10^-4cm^-1 respectively. 展开更多
关键词 Os2 spin polarization density functional theory potential function
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