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Electronic interactions between neighboring functionalized vip Sb single atoms and Pt clusters enhance CO tolerance
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作者 Wenkang Miao Ronghui Hao +10 位作者 Lu Gan Wanyin Xu Zihan Wang Wenxin Lin Heguang Liu Yinchun Lyu Qianqian Li Jinyang Xi Anmin Nie Jinsong Wu Hongtao Wang 《Journal of Energy Chemistry》 2025年第2期733-743,I0016,共12页
Platinum-based(Pt)catalysts are notoriously susceptible to deactivation in industrial chemical processes due to carbon monoxide(CO)poisoning.Overcoming this poisoning deactivation of Pt-based catalysts while enhancing... Platinum-based(Pt)catalysts are notoriously susceptible to deactivation in industrial chemical processes due to carbon monoxide(CO)poisoning.Overcoming this poisoning deactivation of Pt-based catalysts while enhancing their catalytic activity,selectivity,and durability remains a major challenge.Herein,we propose a strategy to enhance the CO tolerance of Pt clusters(Pt_n)by introducing neighboring functionalized vip single atoms(such as Fe,Co,Ni,Cu,Sb,and Bi).Among them,antimony(Sb)single atoms(SAs)exhibit significant performance enhancement,achieving 99%CO selectivity and 33.6%CO_(2)conversion at 450℃,Experimental results and density functional theory(DFT)calculations indicate the optimization arises from the electronic interaction between neighboring functionalized Sb SAs and Pt clusters,leading to optimal 5d electron redistribution in Pt clusters compared to other functionalized vip single atoms.The redistribution of 5d electrons weaken both theσdonation andπbackdonation interactions,resulting in a weakened bond strength with CO and enhancing catalyst activity and selectivity.In situ environmental transmission electron microscopy(ETEM)further demonstrates the exception thermal stability of the catalyst,even under H_(2)at 700℃.Notably,the functionalized Sb SAs also improve CO tolerance in various heterogenous catalysts,including Co/CeO_(2),Ni/CeO_(2),Pt/Al_(2)O_(3),and Pt/CeO_(2)-C.This finding provides an effective approach to overcome the primary challenge of CO poisoning in Pt-based catalysts,making their broader applications in various industrial catalysts. 展开更多
关键词 functionalized vip single atoms Pt cluster CO tolerance Electronic effect In-situ TEM
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Atomic pair distribution function method development at the Shanghai Synchrotron Radiation Facility 被引量:3
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作者 周晓娟 陶举洲 +1 位作者 郭瀚 林鹤 《Chinese Physics B》 SCIE EI CAS CSCD 2017年第7期262-269,共8页
The atomic pair distribution function(PDF) reveals the interatomic distance in a material directly in real-space. It is a very powerful method to characterize the local structure of materials. With the help of the t... The atomic pair distribution function(PDF) reveals the interatomic distance in a material directly in real-space. It is a very powerful method to characterize the local structure of materials. With the help of the third generation synchrotron facility and spallation neutron source worldwide, the PDF method has developed quickly both experimentally and theoretically in recent years. Recently this method was successfully implemented at the Shanghai Synchrotron Radiation Facility(SSRF). The data quality is very high and this ensures the applicability of the method to study the subtle structural changes in complex materials. In this article, we introduce in detail this new method and show some experimental data we collected. 展开更多
关键词 atomic pair distribution function x-ray scattering local structure high energy x-ray
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Atomic Spacetime Model Based on Atomic AString Functions 被引量:1
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作者 Sergei Yurievich Eremenko 《Journal of Applied Mathematics and Physics》 2022年第9期2604-2631,共28页
A novel model of spacetime and fields atomization based on Atomic Series over finite Atomic AString Functions is offered. Formulated Atomization Theorems allow representing polynomials, analytic functions, and solutio... A novel model of spacetime and fields atomization based on Atomic Series over finite Atomic AString Functions is offered. Formulated Atomization Theorems allow representing polynomials, analytic functions, and solutions of field equations including General Relativity via superposition of solitonic atoms which can be associated with flexible spacetime quantum, metriants, or elementary distortions. Spacetime is conceptualized as a lattice of flexible Atomic Solitons adjusting locations to reproduce different metrics and other physical fields. It may offer the variants of unified field theory based on Atomic Solitons where, like in string theory, fields become interconnected having a common mathematical ancestor. 展开更多
关键词 SPACETIME QUANTUM atomic function AString SOLITON Metriant Unified Theory
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Density Functional Study of the C Atom Adsorption on the α-Fe_2O_3 (001) Surface 被引量:2
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作者 董长青 张晓磊 杨勇平 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第1期17-24,共8页
The adsorption of C atoms on the α-Fe2O3(001) surface was studied based on density function theory(DFT) ,in which the exchange-correlation potential was chosen as the PBE(Perdew,Burke and Ernzerhof) generalized... The adsorption of C atoms on the α-Fe2O3(001) surface was studied based on density function theory(DFT) ,in which the exchange-correlation potential was chosen as the PBE(Perdew,Burke and Ernzerhof) generalized gradient approximation(GGA) with a plane wave basis set. Upon the optimization on different adsorption sites with coverage of 1/20 and 1/5 ML,it was found that the adsorption of C atoms on the α-Fe2O3(001) surface was chemical adsorption. The coverage can affect the adsorption behavior greatly. Under low coverage,the most stable adsorption geometry lied on the bridged site with the adsorption energy of about 3.22 eV; however,under high coverage,it located at the top site with the energy change of 8.79 eV. Strong chemical reaction has occurred between the C and O atoms at this site. The density of states and population analysis showed that the s,p orbitals of C and p orbital of O give the most contribution to the adsorption bonding. During the adsorption process,O atom shares the electrons with C,and C can only affect the outermost and subsurface layers of α-Fe2O3; the third layer can not be affected obviously. 展开更多
关键词 α-Fe2O3 (001) C atom density functional theory ADSORPTION chemical looping combustion
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Prouhet-Thue-Morse sequence and atomic functions in applications of physics and techniques
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作者 Victor F Kravchenko Oleg V Kravchenko Yaroslav Y Konovalov 《Journal of Measurement Science and Instrumentation》 CAS CSCD 2015年第2期128-141,共14页
In present article a number of results are described in a systematic way concerning both signal and image processing problems with respect to atomic functions theory and Prouhet-Tbue-Morse sequence.
关键词 atomic functions Prouhet-Thue-Morse sequence digital signal processing image processing
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Atomic Exponential Basis Function Eup(x,w) - Development and Application 被引量:1
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作者 Nives Brajcic Kurbasa Blaz Gotovac Vedrana Kozulic 《Computer Modeling in Engineering & Sciences》 2016年第6期493-530,共38页
This paper presents exponential Atomic Basis Functions(ABF),which are called Eup(x;w).These functions are infinitely differentiable finite functions that unlike algebraic up(x)basis functions,have an unspecified param... This paper presents exponential Atomic Basis Functions(ABF),which are called Eup(x;w).These functions are infinitely differentiable finite functions that unlike algebraic up(x)basis functions,have an unspecified parameter-frequency w.Numerical experiments show that this class of atomic functions has good approximation properties,especially in the case of large gradients(Gibbs phenomenon).In this work,for the first time,the properties of exponential ABF are thoroughly investigated and the expression for calculating the value of the basis function at an arbitrary point of the domain is given in a form suitable for implementation in numerical analysis.Application of these basis functions is shown in the function approximation example.The procedure for determining the best frequencies,which gives the smallest approximation error in terms of the least squares method,is presented. 展开更多
关键词 Exponential atomic basis function Fourier transform compact support frequency
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Description of nonstationary non-Gaussian processes using finite atomic functions
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作者 V F Kravchenko 0 V Kravchenko +3 位作者 V I Lutsenko I V Lutsenko I V Popov LUO Yi-yang 《Journal of Measurement Science and Instrumentation》 CAS CSCD 2017年第1期37-45,共9页
The possibility of using finite atomic functions of Kravchenko-Rvachev for description of the laws of distribution of the refractive index of the troposphere,the intensity of the scattering from the sea,seasonal behav... The possibility of using finite atomic functions of Kravchenko-Rvachev for description of the laws of distribution of the refractive index of the troposphere,the intensity of the scattering from the sea,seasonal behavior unit radar cross section(RCS)of land areas with vegetation covering,as well as the spectrum of electromagnetic spikes of lithospheric origin is considered. 展开更多
关键词 finite atomic functions of Kravchenko-Rvachev Gaussian curves unit radar crocss section (RCS) refractive index radiation of lithospheric origin scattering from the sea diffusion equation
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The Class of Atomic Exponential Basis Functions EFup_(n)(x,ω)-Development and Application
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作者 Nives Brajcic Kurbasa Blaz Gotovac Vedrana Kozulic 《Computer Modeling in Engineering & Sciences》 SCIE EI 2023年第4期65-90,共26页
The purpose of this paper is to present the class of atomic basis functions(ABFs)which are of exponential type and are denoted by EFupn(x,ω).While ABFs of the algebraic type are already represented in the numerical m... The purpose of this paper is to present the class of atomic basis functions(ABFs)which are of exponential type and are denoted by EFupn(x,ω).While ABFs of the algebraic type are already represented in the numerical modeling of various problems inmathematical physics and computationalmechanics,ABFs of the exponential type have not yet been sufficiently researched.These functions,unlike the ABFs of the algebraic type Fupn(x),contain the tension parameterω,which gives them additional approximation properties.Exponential monomials up to the nth degree can be described exactly by the linear combination of the functions EFupn(x,ω).The function EFupn for n=0 is called the“mother”ABF of the exponential type,i.e.,EFup0(x,ω)≡Eup(x,ω).In other words,the functions EFupn(x,ω)are elements of the linear vector space EUPn and retain all the properties of their“mother”function Eup(x,ω).Thus,this paper,in terms of its content and purpose,can be understood as a sequel of the article by Brajcic Kurbasa et al.,which shows the basic properties and application of the basis function Eup(x,ω).This paper presents,in an analogous way,the development and application of the exponential basis functions EFupn(x,ω).Here,for the first time,expressions for calculating the values of the functions EFupn(x,ω)and their derivatives are given in a form suitable for application in numerical analyses,which is shown in the verification examples of the approximations of known functions. 展开更多
关键词 Exponential atomic basis functions Fourier transform compact support tension parameter
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Atomic Quantum Mechanics Based on Atomic Functions
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作者 Sergei Yu. Eremenko 《Journal of Applied Mathematics and Physics》 2024年第11期3941-3963,共23页
Based on theorems, the Atomic AString Functions theory, evolving since the 1970s, is introduced into Quantum Mechanics to represent a wave function via the shifts and stretches of smooth finite Atomic Function pulses/... Based on theorems, the Atomic AString Functions theory, evolving since the 1970s, is introduced into Quantum Mechanics to represent a wave function via the shifts and stretches of smooth finite Atomic Function pulses/solitonic atoms. It leads to a novel ‘atomic interpretation’ where wave functions become the superpositions of localized Atomic Wave Functions, which can also describe collapsed wave functions, represent Gaussians, uphold Heisenberg’s uncertainly principle, and a more generic concept of Atomic Harmonic Oscillator. Atomic Functions can solve the boundary wave function discontinuity problem for particle-in-a-box and other solutions by introducing atomic wave packets. It highlights some limitations of the Schrödinger equation, yielding harmonic representations that may not be flexible enough to satisfy complex boundary conditions. The theory follows more generic research on Atomic Spacetime, quantum gravity, and field theories to derive common mathematical blocks of unified fields similar to loop quantum gravity and strings theories. 展开更多
关键词 Quantum Mechanics atomic function atomic Wave function atomic Oscillator atomic Spacetime Unified Theories
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Critical assessment of three kinds of activity coefficients of carbon and related mixing thermodynamic functions of Fe-C binary melts based on atom-molecule coexistence theory
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作者 Xue-min Yang Jin-yan Li +2 位作者 Fang-jia Yan Dong-ping Duan Jian Zhang 《Journal of Iron and Steel Research International》 SCIE EI CAS CSCD 2018年第2期181-199,共19页
Raoultian activity coefficients γ0c of C in infinitely dilute Fe-C binary melts at temperatures of 1833, 1873, 1923, and 1973 K have been determined from the converted mass action concentrations Nc of C in Fe-C binar... Raoultian activity coefficients γ0c of C in infinitely dilute Fe-C binary melts at temperatures of 1833, 1873, 1923, and 1973 K have been determined from the converted mass action concentrations Nc of C in Fe-C binary melts by the developed AMCT-Ni model based on the atom-molecule coexistence theory (AMCT). The obtained expression of γ0c by the developed AMCT-Ni model has been evaluated to be accurate based on the reported ones from the literature. Meanwhile, three activity coefficients γc,f%,c, andfH,c of C coupled with activity aR,C or a%,c or aH,c have been obtained by the developed AMCT-Ni model and assessed through comparing with the predicted ones by other models from the literature. The first-order activity interaction coefficients ec, ec, and hcc related to γc f%,c, and fH,c are also determined and assessed in comparison with the reported ones from the literature. Furthermore, the integral molar mixing thermodynamic functions such as AmixHm,Fe-C, △mix-Sm,Fe-C, and △mixGm,Fe-C of Fe-C binary melts over a temperature range from 1833 to 1973 K have been determined and evaluated to be valid based on the determined ones from the literature. 展开更多
关键词 Fe-C binary melt Carbon activity coefficient Molar mixing thermodynamic functions atom-moleculecoexistence theory Mass action concentration Thermodynamic model Assessment Structural unit
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Branched Polyamines Functionalized with Proposed Reaction Pathways Based on <sup>1</sup>H-NMR, Atomic Absorption and IR Spectroscopies
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作者 Vicente Cervantes-Mejía Elizabeth Baca-Solis +4 位作者 Judith Caballero-Jiménez Rosario Merino-García Jesús Cruz-Gatica Gabriela Moreno-Martínez Yasmi Reyes-Ortega 《American Journal of Analytical Chemistry》 2014年第16期1090-1101,共12页
Three novel branched polyamines N,N,N’,N’-tetrakis-[3((pyridine-2-methyl)-amine) propyl]-1,4- butanediamine (1), N,N,N’,N’-tetrakis-[N-((2-methylpyridine)ethyl)propanamide]ethylenediamine (2) and N,N,N’,N’-tetra... Three novel branched polyamines N,N,N’,N’-tetrakis-[3((pyridine-2-methyl)-amine) propyl]-1,4- butanediamine (1), N,N,N’,N’-tetrakis-[N-((2-methylpyridine)ethyl)propanamide]ethylenediamine (2) and N,N,N’,N’-tetrakis-[3((2-hidroxibenziliden)-amine)propyl]-1,4-butanediamine (3), were synthesized starting from 2-pyridinecarboxaldeyde with DAB-Am-4 for 1, PAMAM G0 for 2 and from salicylaldehyde with DAB-Am-4 for 3. The pathway reactions have been proposed by 1H-NMR, IR and Atomic Absorption Spectroscopy. The optimal reaction time was set by IR spectroscopy following aldehyde? peak modification. 1 and 2 were obtained as both hydrochlorides and as free amines and 3 only as free imine. These polyamines were characterized by UV-Vis, IR, 1H-NMR and 13C-NMR and Mass Spectrometry. 展开更多
关键词 BRANCHED Polyamines functionALIZATION Reactions IR NMR atomic Absorption Spectroscopy
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Wave function for the squeezed atomic coherent state in entangled state representation and some of its applications
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作者 王继锁 孟祥国 梁宝龙 《Chinese Physics B》 SCIE EI CAS CSCD 2010年第1期326-331,共6页
Based on the Einstein, Podolsky, and Rosen (EPR) entangled state representation, this paper introduces the wave function for the squeezed atomic coherent state (SACS), which turns out to be just proportional to a ... Based on the Einstein, Podolsky, and Rosen (EPR) entangled state representation, this paper introduces the wave function for the squeezed atomic coherent state (SACS), which turns out to be just proportional to a single-variable ordinary Hermite polynomial of order 2j. As important applications of the wave function, the Wigner function of the SACS and its marginal distribution are obtained and the eigenproblems of some Hamiltonians for the generalized angular momentum system are solved. 展开更多
关键词 squeezed atomic coherent state entangled state representation Wigner function eigen- value and eigenstate
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The Investigation and Study of Hydrogen Atom in Spherical Cavity Using B-Spline Basis Functions: A Mathematical Approach
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作者 Alireza Heidari Foad Khademi Jahromi +1 位作者 Roozbeh Amiri Mohammadali Ghorbani 《Journal of Modern Physics》 2012年第4期334-339,共6页
The following article has been retracted due to the investigation of complaints received against it. The Editorial Board found that substantial portions of the text came from other published papers. The scientific com... The following article has been retracted due to the investigation of complaints received against it. The Editorial Board found that substantial portions of the text came from other published papers. The scientific community takes a very strong view on this matter, and the Health treats all unethical behavior such as plagiarism seriously. This paper published in Vol.3 No. 4, 334-339, 2012, has been removed from this site. 展开更多
关键词 Hydrogen atom Spherical Cavity B-SPLINE Basis functionS Quantum Systems Nanoscience VARIATIONAL Method Wave functionS B-Splines’ Properties
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布地奈德福莫特罗辅助噻托溴铵雾化吸入治疗慢阻肺的应用效果
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作者 蒋静 《四川生理科学杂志》 2026年第3期623-625,共3页
目的:探究慢性阻塞性肺疾病(Chronic Obstructive Pulmonary Disease,COPD)患者予以噻托溴铵联合布地奈德福莫特罗吸入治疗的应用效果。方法:选取永城市人民医院2023年1月1日至2024年12月30日接诊COPD患者90例,以计算机随机法分组,每组4... 目的:探究慢性阻塞性肺疾病(Chronic Obstructive Pulmonary Disease,COPD)患者予以噻托溴铵联合布地奈德福莫特罗吸入治疗的应用效果。方法:选取永城市人民医院2023年1月1日至2024年12月30日接诊COPD患者90例,以计算机随机法分组,每组45例。对照组噻托溴铵,每次18μg·次^(-1),Qd,吸入后清水漱口,研究组在其基础上加用布地奈德福莫特罗,每次2.67μg·0.075μg^(-1),Bid,两组均持续治疗90 d。采用血气分析仪,肺功能检查仪共同分析治疗效果。结果:研究组治疗效果97.78%更高,(P<0.05)。研究组不良反应4.44%较低,(P<0.05)。研究组肺功能高于对照组,(P<0.05)。研究组血气水平优于对照组,(P<0.05)。结论:噻托溴铵+布地奈德福莫特罗在COPD患者中,能提高治疗效果,缓解患者肺功能,减少不良反应风险,改善血气功能,值得推广。 展开更多
关键词 慢性阻塞性肺疾病 噻托溴铵 布地奈德福莫特罗 吸入治疗 肺功能。
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Experimental and Theoretical Study of Hydrogen Atom Abstraction from C2H6 and C4H10 by Zirconium Oxide Clusters Anions 被引量:1
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作者 马嘉璧 吴晓楠 +2 位作者 赵艳霞 丁迅雷 何圣贵 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2010年第2期133-137,I0001,共6页
The reactions of anionic zirconium oxide clusters ZrxOy- with C2H6 and C4H10 are investi-gated by a time of flight mass spectrometer coupled with a laser vaporization cluster source.Hydrogen containing products Zr2O5H... The reactions of anionic zirconium oxide clusters ZrxOy- with C2H6 and C4H10 are investi-gated by a time of flight mass spectrometer coupled with a laser vaporization cluster source.Hydrogen containing products Zr2O5H- and Zr3O7H- are observed after the reaction. Den-sity functional theory calculations indicate that the hydrogen abstraction is favorable in the reaction of Zr2O5- with C2H6, which supports that the observed Zr2O5H- and Zr3O7H- are due to hydrogen atom abstraction from the alkane molecules. This work shows a newpossible pathway in the reaction of zirconium oxide cluster anions with alkane molecules. 展开更多
关键词 Time of flight mass spectrometry Zirconium oxide cluster anion Reactivity Density functional theory Hydrogen atom abstraction
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基于python实现氢原子波函数的可视化
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作者 李镇 李晓霞 程绪信 《物理通报》 2026年第1期14-18,共5页
氢原子是量子力学中最简单的原子系统,但由于氢原子定态薛定谔方程的求解过程复杂,波函数、角动量理论等概念抽象,无法直接观察,导致学生难以理解氢原子的微观结构.以python为可视化手段,基于氢原子定态薛定谔方程的解析解,通过数值模... 氢原子是量子力学中最简单的原子系统,但由于氢原子定态薛定谔方程的求解过程复杂,波函数、角动量理论等概念抽象,无法直接观察,导致学生难以理解氢原子的微观结构.以python为可视化手段,基于氢原子定态薛定谔方程的解析解,通过数值模拟分析氢原子径向函数、角向函数、波函数及其概率密度的可视化,分别从主量子数、角动量量子数和磁量子数等3个方面研究氢原子电子云分布,进而更加全面直观地了解微观状态下氢原子中电子的行为. 展开更多
关键词 量子力学 氢原子波函数 PYTHON
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键合特征对金属玻璃弹性变形机制的影响
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作者 闫澳 吴桢舵 +3 位作者 刘思楠 姚忠正 朱贺 兰司 《物理学报》 北大核心 2026年第4期204-212,共9页
金属玻璃变形行为的起源被认为是局域结构的重排,但是变形过程中不同原子键和团簇类型带来的结构响应机制仍然不明.我们使用同步辐射高能X射线全散射技术结合对分布函数分析方法原位研究了金属-类金属键体系与金属-金属键体系的金属玻... 金属玻璃变形行为的起源被认为是局域结构的重排,但是变形过程中不同原子键和团簇类型带来的结构响应机制仍然不明.我们使用同步辐射高能X射线全散射技术结合对分布函数分析方法原位研究了金属-类金属键体系与金属-金属键体系的金属玻璃拉伸变形过程中的局域结构演变.结果表明,在拉伸弹性应变状态下,金属-金属键体系金属玻璃的短程和中程有序结构堆积密度均变得更加松散,且结构趋于无序化.在金属-类金属体系中,虽然短程有序结构的堆积密度在应变作用下整体结构趋于松散,但是局域原子键的协同重排使其短程有序结构有序度增加,并且延伸至中程序尺度.研究发现金属玻璃原子键的类型显著影响了原子间关联长度与局域结构有序度的变化,进而影响微观结构的非均匀性与变形行为.研究结果为揭示金属玻璃变形的微观结构起源提供了新的理解. 展开更多
关键词 金属玻璃 原子键类型 局域结构非均匀性 对分布函数分析方法
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Kravchenko atomic transforms in digital signal processing 被引量:2
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作者 V.F.Kravchenko D.V.Churikov 《Journal of Measurement Science and Instrumentation》 CAS 2012年第3期228-234,共7页
The modified atomic transformations are constructed and proved. On their basis the new complex analytic wavelets are obtained. The proof of the Fourier transforms existence in L~ and L2 on the basis of the theory of a... The modified atomic transformations are constructed and proved. On their basis the new complex analytic wavelets are obtained. The proof of the Fourier transforms existence in L~ and L2 on the basis of the theory of atomic functions (AF) are presented. The numerical experiments of digital time series processing and physical analysis of the results confirm the efficiency of the proposed transforms. 展开更多
关键词 atomic functions(AF) Fourier series space-time transforms digital signal processing(DSP)
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New WA-system of kravchenko functions in digital signal processing 被引量:1
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作者 V F Kravchenko D V Churikov 《Journal of Measurement Science and Instrumentation》 CAS 2012年第4期345-351,共7页
On the basis of modified atomic transformations the new WA-systems of Kravchenko functions are constructed.As an example the digital processing of time series of the various physical nature processing is considered.Th... On the basis of modified atomic transformations the new WA-systems of Kravchenko functions are constructed.As an example the digital processing of time series of the various physical nature processing is considered.The numerical experiments and physical analysis of the results confirm the efficiency of the proposed WA-systems of Kravchenko functions. 展开更多
关键词 atomic functions WA-systems of functions WAVELETS digital signal processing(DSP)
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