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Timing theory integrated nursing combined behavior change integrated theory of nursing on primiparous influence 被引量:1
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作者 Yan-Xia He Yang Lv +2 位作者 Ting-Ting Lan Fang Deng Yuan-Yuan Zhang 《World Journal of Clinical Cases》 SCIE 2024年第2期293-301,共9页
BACKGROUND The comprehension and utilization of timing theory and behavior change can offer a more extensive and individualized provision of support and treatment alternatives for primipara.This has the potential to e... BACKGROUND The comprehension and utilization of timing theory and behavior change can offer a more extensive and individualized provision of support and treatment alternatives for primipara.This has the potential to enhance the psychological well-being and overall quality of life for primipara,while also furnishing healthcare providers with efficacious interventions to tackle the psychological and physiological obstacles encountered during the stages of pregnancy and postpartum.AIM To explore the effect of timing theory combined with behavior change on selfefficacy,negative emotions and quality of life in patients with primipara.METHODS A total of 80 primipara cases were selected and admitted to our hospital between August 2020 and May 2022.These cases were divided into two groups,namely the observation group and the control group,with 40 cases in each group.The nursing interventions differed between the two groups,with the control group receiving routine nursing and the observation group receiving integrated nursing based on the timing theory and behavior change.The study aimed to compare the pre-and post-nursing scores of Chinese Perceived Stress Scale(CPSS),Edinburgh Postpartum Depression Scale(EPDS),Self-rating Anxiety Scale(SAS),breast milk knowledge,self-efficacy,and SF-36 quality of life in both groups.RESULTS After nursing,the CPSS,EPDS,and SAS scores of the two groups was significantly lower than that before nursing,and the CPSS,EPDS,and SAS scores of the observation group was significantly lower than that of the control group(P=0.002,P=0.011,and P=0.001 respectively).After nursing,the breastfeeding knowledge mastery,selfefficacy,and SF-36 quality of life scores was significantly higher than that before nursing,and the breastfeeding knowledge mastery(P=0.013),self-efficacy(P=0.008),and SF-36 quality of life(P=0.011)scores of the observation group was significantly higher than that of the control group.CONCLUSION The integration of timing theory and behavior change integrated theory has been found to be an effective approach in alleviating negative mood and stress experienced by primipara individuals,while also enhancing their selfefficacy and overall quality of life.This study focuses on the key concepts of timing theory,behavior change,primipara individuals,negative mood,and quality of life. 展开更多
关键词 Timing theory Behavior change PRIMIPARA Bad mood Quality of life
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Spin-Unrestricted Multi-Configuration Time-Dependent Hartree Fock Theory
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作者 李文亮 卞继承 杨磊 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2014年第2期175-180,I0003,共7页
Based on spin-unrestricted hartree fock theory, we present the spin unrestricted multi- configuration time dependent hartree lock theory (UMCTDHF) to describe the electron correlation dynamics of systems interacting... Based on spin-unrestricted hartree fock theory, we present the spin unrestricted multi- configuration time dependent hartree lock theory (UMCTDHF) to describe the electron correlation dynamics of systems interacting with laser field. The positive spin orbitals and the negative spin orbitals are propagated in their own subspace respectively. The spin orbital in the spin-down subspace acts with that in the spin-up subspace by the reduced density matrix and mean field operator. The ground energy is acquired by propagating the trial wave function in the imaginary time by using spin-restricted MCTDHF (RMCTDHF) and UMCTDHF respectively. Then the ionization probabilities and the electrons energies are calculated by using RMCTDHF and UMCTDHF when the laser field is present. The ionization probability calculated with UMCTDHF agrees with the previous theoretical reports very well. The UMCTDHF method is accurate and applicable for open shell system beyond the capability of the RMCTDHF method. 展开更多
关键词 Multi-configuration time dependent hartree fock theory Electron-electroncorrelated Strong laser field Spin-unrestricted
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The Fundamental Definitions in Radar Measurement Principle and Theory of Space and Time
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作者 Lin JinFirst Academy, Ministry of Aero -Space Industry, P.R China P.O.Box 142-30-409, Beijing 100854,China 《Journal of Systems Engineering and Electronics》 SCIE EI CSCD 1992年第3期11-22,共12页
Fundamental definitions of distance and velocity in radar measurement principle are examined and revised from strict theoretical point of view. Synchronization scheme - for clocks in uniform, translatory relative moti... Fundamental definitions of distance and velocity in radar measurement principle are examined and revised from strict theoretical point of view. Synchronization scheme - for clocks in uniform, translatory relative motion is introduced as theoretical foundation for GPS and GLONASS type navigation and positioning technology. Traditional definitions of two-way radar measurement, based on arithmetic mean vlaue concept, turn out to be special cases of revised definitions for one-way radar measurement, based on geometric mean concept, derived from synchronization of moving clocks in accordance with the principle of relativity. The essential physical meaning of Lorentz transformation is interpreted in terms of radar measured parameters. Invariance or absoluteness of four dimensional interval turns out to be invariance or absoluteness of geometric mean time interval. The Lorentz factor turns out to be ratio of geometric mean and arithmetic mean time intervals in terms of radar measured parameters. Theoretical results are illustrated transparently by numerical examples. A crucial experiment for direct testing of the second postulate of special relativity by means of GPS of GLONASS type technology is proposed in this paper. 展开更多
关键词 Radar measurement theory of space and time Special relativity GPS GLONASS.
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Influence of Neodymium on Amorphizability of RS Al-Fe-V-Si-Nd Alloys:An Investigation Using Time Dependent Nucleation Theory
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作者 庞华 郑立净 +1 位作者 张宝金 曾梅光 《Journal of Rare Earths》 SCIE EI CAS CSCD 2000年第4期293-297,共5页
Time dependent nucleation theory was applied to calculate the incubation time required for α Al nucleation in rapid solidified (RS) Al Fe V Si Nd alloys. The nucleation rates were calculated as a function of tem... Time dependent nucleation theory was applied to calculate the incubation time required for α Al nucleation in rapid solidified (RS) Al Fe V Si Nd alloys. The nucleation rates were calculated as a function of temperature, and the critical cooling rates required for the formation of amorphous α Al at different neodymium concentrations were calculated too. The addition of neodymium increases the amorphizablity of α Al by increasing the incubation time and decreasing the nucleation rate and the critical cooling rate. The calculations are fitted to experimental results when liquidus temperatures are estimated from an approximation, which treats Al Fe V Si Nd as quasi binary Al Fe system. 展开更多
关键词 rare earths NEODYMIUM amorphizablity Al Fe V Si Nd alloys time dependent nucleation theory rapid solidified processi?
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Two Problems of Time Entering Respectively the Relativistic Mechanics and Electron Transport in Quantum Theory
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作者 Stanisław Olszewski 《World Journal of Mechanics》 2020年第10期186-197,共12页
In the relativistic mechanics, we calculate a minimal distance between the time scale of a one-dimensional motion having a larger velocity and the time scale of a similar motion with a lower velocity. Concerning the q... In the relativistic mechanics, we calculate a minimal distance between the time scale of a one-dimensional motion having a larger velocity and the time scale of a similar motion with a lower velocity. Concerning the quantum theory, we demonstrate that mechanical parameters entering the electron motion in the Bohr hydrogen atom can provide us with a correct size of the time interval entering the Joule-Lenz law for the emission energy between two neighbouring quantum levels of the atom. 展开更多
关键词 time in the Special Relativity theory time in the Quantum theory of the Bohr Atom Joule-Lenz Law for the Emission of Energy in the Atom
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Timing theory continuous nursing,resistance training:Rehabilitation and mental health of caregivers and stroke patients with traumatic fractures 被引量:11
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作者 Ya-Li Shen Zong-Qun Zhang +1 位作者 Li-Juan Zhu Jing-Hua Liu 《World Journal of Clinical Cases》 SCIE 2022年第5期1508-1516,共9页
BACKGROUND Stroke is the leading cause of adult lifelong disability worldwide.A stroke is an acute cerebrovascular disease with a variety of causes and corresponding clinical symptoms.Around 75%of surviving stroke pat... BACKGROUND Stroke is the leading cause of adult lifelong disability worldwide.A stroke is an acute cerebrovascular disease with a variety of causes and corresponding clinical symptoms.Around 75%of surviving stroke patients experience impaired nerve function,and some suffer from traumatic fractures,which can lead to special care needs.AIM To determine the effect of timing theory continuous care,with resistance training,on the rehabilitation and mental health of caregivers and stroke patients with traumatic fractures.METHODS Between January 2017 to March 2021,we selected 100 hospital admissions with post-stroke hemiplegia complicated with a traumatic fracture.Two participant groups were created:(1)Control group:given resistance training;and(2)Observation group:given timing theory continuous care combined with resistance training.The degree of satisfaction and differences in bone and phosphorus metabolism indexes between the two groups were compared.The self-perceived burden scale(SPBS)and caregiver burden questionnaire were used to evaluate the psychological health of patients and caregivers.The Harris hip function score,ability of daily living(ADL)scale,and global quality of life questionnaire(GQOL-74)were used to evaluate hip function,ability of daily living,and quality of life.RESULTS Data were collected prior to and after intervention.Alkaline phosphatase(ALP),osteocalcin,and vitamin D3 in the observation group and control group increased after intervention(P<0.05),and carboxy-terminal peptide of type I collagenβSpecial sequence(β-CTX)decreased(P<0.05).ALP and osteocalcin in the observation group were higher than in the control group(P<0.05).There was no significant difference inβ-CTX and vitamin D3 between the two groups(P>0.05).The SPBS score of the observation group was lower and the ADL score was higher than the control group.The burden score was lower and the Harris hip function and GQOL-74 scores were higher than that of the control group(P<0.05).The observation group’s satisfaction rating was 94.00%,which was higher than the rating from the control group(P<0.05).CONCLUSION Timing theory continuous nursing with resistance training can reduce hip dysfunction in stroke patients with a traumatic fracture and enhance quality of life and mental health of patients and caregivers. 展开更多
关键词 Timing theory continuous nursing Resistance training STROKE Traumatic fracture Mental health
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Optimization of Crosswalk Width Based on Bi-Directional Pedestrian Crossing Time at Signalized Intersections
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作者 Ningbo Cao Yongheng Chen +3 位作者 Zhaowei Qu Liying Zhao Yanfei Li Qiujie Yang 《Journal of Beijing Institute of Technology》 EI CAS 2018年第2期285-292,共8页
The effects of the interactions between bi-directional pedestrians on the crossing time and the crosswalk width are studied. Firstly,the crossing process of bi-directional pedestrians is analyzed.The total crosswalk t... The effects of the interactions between bi-directional pedestrians on the crossing time and the crosswalk width are studied. Firstly,the crossing process of bi-directional pedestrians is analyzed.The total crosswalk time is divided into a discharge time and a crossing time. The interactions between bi-directional pedestrians are quantified with the drag force theory. Then,a model is developed to study the crossing time based on the kinetic energy theory and momentum theory. Subsequently,the related parameters of the proposed model are calibrated with observed information. The relationships among crosswalk width,signal time,pedestrian volume and level of service are simulated with the proposed model. The results are verified and compared with other models. The proposed model has an absolute value of relative error of 9. 38%,which is smaller than that of the Alhajyaseen model( 15. 26%) and Highway Capacity Manual( HCM) model( 12. 42%). Finally,suggested crosswalk widths at different conditions are successfully estimated with the proposed crossing time model. 展开更多
关键词 signalized crosswalks bi-directional pedestrian drag force theory crossing time cross-walk width
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基于时机理论的家庭护理对瓣膜置换患者康复及效果研究 被引量:2
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作者 娄瑛巧 杨伟英 马小琴 《医院管理论坛》 2020年第10期76-80,共5页
目的探讨基于时机理论的家庭护理对机械瓣膜置换患者的康复及影响。方法根据统一的诊断、纳入及排除标准,选取102例患者,按随机数字表法分为对照组(52例)与试验组(50例)。对照组患者及家属接受心胸外科常规护理与随访;试验组在心胸外科... 目的探讨基于时机理论的家庭护理对机械瓣膜置换患者的康复及影响。方法根据统一的诊断、纳入及排除标准,选取102例患者,按随机数字表法分为对照组(52例)与试验组(50例)。对照组患者及家属接受心胸外科常规护理与随访;试验组在心胸外科常规护理的基础上接受家庭护理干预,分别于出院时、出院后3个月及6个月时对患者生活质量、华法林服用依从性及并发症发生率进行统计。结果出院后3个月和6个月时试验组患者生活质量、华法林服药依从性均优于对照组(p<0.001);研究结束时,试验组患者华法林相关并发症低于对照组,差异有统计学意义(p<0.05)。结论基于时机理论的家庭护理在机械瓣膜置换患者的康复中应用效果显著,可以有效提高患者华法林服药依从性及生活质量,降低华法林相关并发症的发生率。 展开更多
关键词 机械瓣膜置换Mechanical valve replacement 时机理论Timing theory 家庭护理Home care 服药依从性Drug compliance 生活质量Quality of life
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Finite Element Analysis to Two-Dimensional Nonlinear Sloshing Problems 被引量:2
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作者 严承华 王赤忠 程尔升 《China Ocean Engineering》 SCIE EI 2001年第2期291-300,共10页
A two-dimensional nonlinear sloshing problem is analyzed by means of the fully nonlinear theory and time domain second order theory of water waves. Liquid sloshing in a rectangular container Subjected to a horizontal ... A two-dimensional nonlinear sloshing problem is analyzed by means of the fully nonlinear theory and time domain second order theory of water waves. Liquid sloshing in a rectangular container Subjected to a horizontal excitation is simulated by the finite element method. Comparisons between the two theories are made based on their numerical results. It is found that good agreement is obtained for the case of small amplitude oscillation and obvious differences occur for large amplitude excitation. Even though, the second order solution can still exhibit typical nonlinear features of nonlinear wave and can be used instead of the fully nonlinear theory. 展开更多
关键词 liquid sloshing finite element TWO-DIMENSIONAL nonlinear theory time domain second order theory
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Chaos detection and control in a typical power system 被引量:1
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作者 Hossein Gholizadeh Amir Hassannia Azita Azarfar 《Chinese Physics B》 SCIE EI CAS CSCD 2013年第1期119-123,共5页
In this paper, a new chaotic system is introduced. The proposed system is a conventional power network that demonstrates a chaotic behavior under special operating conditions. Some features such as Lyapunov exponents ... In this paper, a new chaotic system is introduced. The proposed system is a conventional power network that demonstrates a chaotic behavior under special operating conditions. Some features such as Lyapunov exponents and a strange attractor show the chaotic behavior of the system, which decreases the system performance. Two different controllers are proposed to control the chaotic system. The first one is a nonlinear conventional controller that is simple and easy to construct, but the second one is developed based on the finite time control theory and optimized for faster control. A MATLAB-based simulation verifies the results. 展开更多
关键词 chaos detection chaos control finite time control theory synchronous generator
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Theoretical Studies of Photodynamic Therapy Properties of Azopyridine <i>δ</i>-OsCl<sub>2</sub>(Azpy)<sub>2</sub>Complex as a Photosensitizer by a TDDFT Method 被引量:1
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作者 Wawohinlin Patrice Ouattara Kafoumba Bamba +7 位作者 Affi Sopi Thomas Fatogoma Diarrassouba Lamoussa Ouattara Massapihanhoro Pierre Ouattara Kouakou Nobel N'guessan Mamadou Guy Richard Kone Charles Guillaume Kodjo Nahossé Ziao 《Computational Chemistry》 2021年第1期64-84,共21页
Photochemical reactions have an important place in photodynamic treatments. A good use of this therapeutic method requires a good mastery of the mechanisms of the reactions involved. Therefore, we have explored in thi... Photochemical reactions have an important place in photodynamic treatments. A good use of this therapeutic method requires a good mastery of the mechanisms of the reactions involved. Therefore, we have explored in this work the photosensitization mechanism of an organometallic complex of azopyridine <em>δ</em>-OsCl<sub>2</sub>(Azpy)<sub>2</sub> through a calculation with the method of Time Dependent Density Functional Theory TDDFT. First, we evaluated the effect of polar and non-polar solvents on the triplet and singlet excited states of this complex. Then secondly, we highlighted the photosensitization mechanism to understand how the complex acts over the diseased cells. These investigations have shown that the <em>δ</em>-OsCl<sub>2</sub>(Azpy)<sub>2</sub> complex is likely to develop photodynamic activity according to two mechanisms: on one hand, it can generate damage to DNA bases or target tissues indirectly through the production of singlet oxygen in water and in DMSO. On the second hand, through the production of the anionic superoxide radical <img src="Edit_a1e628d6-dcd2-41c6-bf3c-7e3cad491857.png" alt="" />in water can act directly or indirectly on these substrates. In addition, polar solvents are assumed to better carry out the photochemical reactions of this azopyridine complex of osmium. 展开更多
关键词 time Dependent-Density Functional theory Azopyridine Excited States PHOTOSENSITIZATION Photodynamic Therapy OSMIUM
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Transit time difference and equal or non-equal transit time theory for airfoils with lift
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作者 Chenyuan BAI Ziniu WU 《Chinese Journal of Aeronautics》 SCIE EI CAS CSCD 2022年第2期8-11,共4页
The transit time difference of fluid particles moving along the upper and lower surfaces of a lift-producing airfoil is studied here both theoretically and numerically.We show that,under thin airfoil assumption and fo... The transit time difference of fluid particles moving along the upper and lower surfaces of a lift-producing airfoil is studied here both theoretically and numerically.We show that,under thin airfoil assumption and for potential flow,the transit time difference is equal to the circulation divided by the square of the inflow velocity and the lift coefficient is equal to half of the number of chords travelled by the airfoil during the transit time difference.An analysis of transit time difference for very thick airfoil(c.f.very large angle of attack)suggests the transit time may change sign beyond thin airfoil assumption,a conclusion supported by an example of flow with an attached vortex.Thus,fluid particles may transit the upper surface with less,equal and more time than those transiting the lower surface for lift producing airfoils,depending on the configuration of flow structure and geometry. 展开更多
关键词 AIRFOIL Equal transit time theory LIFT Non-equal transit time theory Transit time
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ANALYTICAL SOLUTION OF FILLING AND EXHAUSTING PROCESS IN PNEUMATIC SYSTEM 被引量:2
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作者 JIN Yingzi YANG Qingjun +1 位作者 WANG Zuwen ZHANG Jianci 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2006年第1期50-54,共5页
The filling and exhausting processes in a pneumatic system are involved with many factors, and numerical solutions of many partial differential equations are always adapted in the study of those processes, which have ... The filling and exhausting processes in a pneumatic system are involved with many factors, and numerical solutions of many partial differential equations are always adapted in the study of those processes, which have been proved to be troublesome and less intuitive. Analytical solutions based on loss-less tube model and average friction tube model are found respectively by using fluid net theory, and they fit the experimental results well. The research work shows that: Fluid net theory can be used to solve the analytical solution of filling and exhausting processes of pneumatic system, and the result of loss-less tube model is close to that of average friction model, so loss-less tube model is recommended since it is simpler, and the difference between filling time and exhausting time is determined by initial and final pressures, the volume of container and the section area of tube, and has nothing to do with the length of the tube. 展开更多
关键词 Pneumatic system Filling and exhausting processes Fluid net theory Analytica 1 solution Loss-less tube model Filling time and exhausting time
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A Paradoxical Consistency Between Dynamic and Conventional Derivatives on Hybrid Grids
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作者 Qin Sheng 《Numerical Mathematics(Theory,Methods and Applications)》 SCIE 2008年第2期198-213,共16页
It has been evident that the theory and methods of dynamic derivatives are playing an increasingly important role in hybrid modeling and computations. Being constructed on various kinds of hybrid grids, that is, tim... It has been evident that the theory and methods of dynamic derivatives are playing an increasingly important role in hybrid modeling and computations. Being constructed on various kinds of hybrid grids, that is, time scales, dynamic derivatives offer superior accuracy and flexibility in approximating mathematically important natural processes with hard-to-predict singularities, such as the epidemic growth with unpredictable jump sizes and option market changes with high uncertainties, as compared with conventional derivatives. In this article, we shall review the novel new concepts, explore delicate relations between the most frequently used second-order dynamic derivatives and conventional derivatives. We shall investigate necessary conditions for guaranteeing the consistency between the two derivatives. We will show that such a consistency may never exist in general. This implies that the dynamic derivatives provide entirely different new tools for sensitive modeling and approximations on hybrid grids. Rigorous error analysis will be given via asymptotic expansions for further modeling and computational applications. Numerical experiments will also be given. 展开更多
关键词 Dynamic derivatives conventional derivatives time scale theory APPROXIMATIONS error estimates hybrid grids uniform and nonuniform grids asymptotic expansions
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Success and Incoherence of Orthodox Quantum Mechanics 被引量:1
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作者 M. E. Burgos 《Journal of Modern Physics》 2016年第12期1449-1454,共6页
Orthodox quantum mechanics is a highly successful theory despite its serious conceptual flaws. It renounces realism, implies a kind of action-at-a-distance and is incompatible with determinism. Orthodox quantum mechan... Orthodox quantum mechanics is a highly successful theory despite its serious conceptual flaws. It renounces realism, implies a kind of action-at-a-distance and is incompatible with determinism. Orthodox quantum mechanics states that Schr&oumldinger’s equation (a deterministic law) governs spontaneous processes while measurement processes are ruled by probability laws. It is well established that time dependent perturbation theory must be used for solving problems involving time. In order to account for spontaneous processes, this last theory makes use of laws valid only when measurements are performed. This incoherence seems absent from the literature. 展开更多
关键词 Quantum Measurements—time Dependent Perturbation theory
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Numerical Simulation of Two-dimensional Nonlinear Sloshing Problems
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作者 梁志勇 刘东顺 严承华 《Journal of Donghua University(English Edition)》 EI CAS 2005年第4期41-46,共6页
Numerical simulation of a two-dimensional nonlinear sloshing problem is preceded by the finite element method. Two theories are used. One is fully nonlinear theory; the other is time domain second order theory. A liqu... Numerical simulation of a two-dimensional nonlinear sloshing problem is preceded by the finite element method. Two theories are used. One is fully nonlinear theory; the other is time domain second order theory. A liquid sloshing in a rectangular container subjected to a horizontal excitation is simulated using these two theories. Numerical results are obtained and comparisons are made. It is found that a good agreement is obtained for the case of small amplitude oscillation. For the situation of large amplitude excitation, although the differences between using the two theories are obvious the second order solution can still exhibit typical nonlinear features of nonlinear wave. 展开更多
关键词 numerical simulation sloshing problem finite element nonlinear theory time domain second order theory.
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A Theory for the Initial Allocating of Real Time Tasks in Distributed Systems
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作者 鄢勇 金灿明 《Journal of Computer Science & Technology》 SCIE EI CSCD 1992年第2期185-188,共4页
Referring to a set of real time tasks with arriving time,executing time and deadline,this paperdiscusses the problem of polynomial time initial-allocating approximation algorithms in a distributedsystem and five new r... Referring to a set of real time tasks with arriving time,executing time and deadline,this paperdiscusses the problem of polynomial time initial-allocating approximation algorithms in a distributedsystem and five new results are gained which provide a theory for the designing of initial-allocating algorithmsof real time tasks. 展开更多
关键词 real time A theory for the Initial Allocating of Real time Tasks in Distributed Systems OP
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The Effects of Oxidation States and Spin States of Chromium Interaction with <i>Sargassum Sp</i>.: A Spectroscopic and Density Functional Theoretical Study
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作者 Mohammad Abdul Matin Md. Aftab Ali Shaikh +3 位作者 Md. Anwar Hossain Md. Alauddin Tapas Debnath Mohammed Abdul Aziz 《Green and Sustainable Chemistry》 2021年第4期125-141,共17页
The study of various oxidation states of chromium with Sargassum <i>sp</i>. is of particular interest since hexavalent chromium </span><span style="font-size:10.0pt;font-family:""&g... The study of various oxidation states of chromium with Sargassum <i>sp</i>. is of particular interest since hexavalent chromium </span><span style="font-size:10.0pt;font-family:"">is </span><span style="font-size:10.0pt;font-family:"">reduced to trivalent chromium in </span><span style="font-size:10.0pt;font-family:"">an </span><span style="font-size:10.0pt;font-family:"">aqueous solution. In this study, a systematic density functional theory (DFT) calculations were performed to study the interactions of transition metal chromium ion with different oxidation states and spin states with the <i>Sar</i></span><i><span style="font-size:10.0pt;font-family:"">gassum sp</span></i><span style="font-size:10.0pt;font-family:"">. decorated with carboxylate</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">(acetate) at the wB97XD/6-311++</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">G(d,p)</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">level of theory. The structures and binding energies of chromium met<span>al</span></span><span style="font-size:10.0pt;font-family:"">-</span><span style="font-size:10.0pt;font-family:"">carboxylate complexes at various oxidation states and spin states in gas</span><span style="font-size:10.0pt;font-family:""> phase were examined. The coordination strength of Cr(VI) with the acetate <span>ligand was predominantly the strongest compare</span></span><span style="font-size:10.0pt;font-family:"">d</span><span style="font-size:10.0pt;font-family:""> to the other oxidation</span><span style="font-size:10.0pt;font-family:""> states. <span>Vibrational frequency analysis, for the homoleptic monomers of tris</span> <span>[</span><span>Cr<sup>III</sup>(AC)<sub>3</sub>]<sup>0</sup> and </span>[Cr<sup>VI</sup>(AC)<sub>3</sub>]<sup>3+</sup> complexes, illustrate good harmony with the experimental and<span> theoretical calculated frequencies. Using the time</span></span><span style="font-size:10.0pt;font-family:"">-</span><span style="font-size:10.0pt;font-family:"">dependent DFT</span><span style="font-size:10.0pt;font-family:""> (TD-DFT) at the level of CAM-B3LYP/6-311++G(d,p), the vertical excitation energies were obtained. The stabilization energies derived using the second order perturbation </span><span style="font-size:10.0pt;font-family:"">theory, <i>E</i><sub>ij</sub><sup>(2)</sup>, of NBO analysis confirmed the greater charge transfer for the</span><span style="font-size:10.0pt;font-family:""> observed trends in the metal binding. The calculated binding </span><span style="font-size:10.0pt;font-family:"">energies</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">(ΔE) and interactions energies </span><span style="font-size:10.0pt;font-family:Symbol;">S</span><i><span style="font-size:10.0pt;font-family:"">E</span></i><sub><span style="font-size:10.0pt;font-family:"">ij</span></sub><sup><span style="font-size:10.0pt;font-family:"">(2)</span></sup><span style="font-size:10.0pt;font-family:""> favor</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">the formation of</span><span style="font-size:10.0pt;font-family:""> [Cr<sup>VI</sup>(AC)<sub>3</sub>]<sup>3+</sup> complexes. The findings of this study identify efficient electronic factors as major contributors to the metal binding affinities, with promising possibilities for the design of metal-ligand complexes and sensing of the metal ions. 展开更多
关键词 Transition Metal time Dependent Density Functional theory Binding Energy Spectroscopy Electronic Properties and Homoleptic Coordinated Complex
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TD-DFT Accuracy in Determining Excited-state Structures and Fluorescence Spectra of Firefly Emitter 被引量:4
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作者 MIN Chun-gang LENG Yan +4 位作者 YANG Xi-kun REN Ai-min CUI Xiao-ying XU Ming-li WANG Shao-hua 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2013年第5期982-985,共4页
We analyzed the excited-state structures and emission spectra of firefly emitter, the anionic keto form of firefly oxyluciferin(keto-l), determined by the time dependent-density functional theory(TD-DFT) approach.... We analyzed the excited-state structures and emission spectra of firefly emitter, the anionic keto form of firefly oxyluciferin(keto-l), determined by the time dependent-density functional theory(TD-DFT) approach. The analysis is based on a direct comparison with the highly correlated CASSCF(MS-CASPT2) ab initio approach. 49 DFT functionals were considered and applied to the study. Among the tested functionals, mPW3PBE, B3PW91 and B3P86 give the best performance for ground-state geometry, absorption spectrum, excited-state geometry and emis- sion spectrum. 展开更多
关键词 FIREFLY time dependent-density functional theory(TD-DFT) BENCHMARKING Keto-1 Excited state Emission spectrum
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