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Various Kinds Waves and Solitons Interaction Solutions of Boussinesq Equation Describing Ultrashort Pulse in Quadratic Nonlinear Medium 被引量:2
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作者 Bang-Xing Guo Zhan-Jie Gao Ji Lin 《Communications in Theoretical Physics》 SCIE CAS CSCD 2016年第12期589-594,共6页
The consistent tanh expansion(CTE) method is applied to the(2+1)-dimensional Boussinesq equation which describes the propagation of ultrashort pulse in quadratic nonlinear medium. The interaction solutions are explici... The consistent tanh expansion(CTE) method is applied to the(2+1)-dimensional Boussinesq equation which describes the propagation of ultrashort pulse in quadratic nonlinear medium. The interaction solutions are explicitly given, such as the bright soliton-periodic wave interaction solution, variational amplitude periodic wave solution,and kink-periodic wave interaction solution. We also obtain the bright soliton solution, kind bright soliton solution, double well dark soliton solution and kink-bright soliton interaction solution by using Painlev′e truncated expansion method.And we investigate interactive properties of solitons and periodic waves. 展开更多
关键词 soliton interaction Boussinesq equation consistent tanh expansion method Painlevé truncated expansion method
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Electronic States of Difluorocarbene Calculated by Multireference Configuration Interaction Method
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作者 孙二平 任廷琦 +4 位作者 刘启鑫 苗泉 张进娟 徐海峰 闫冰 《Chinese Physics Letters》 SCIE CAS CSCD 2016年第2期17-21,共5页
We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods includi... We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods including Davidson correction (icMRCIq-Q) with different basis sets aug-cc-pVXZ (X=T, Q, 5). For the first time, the potential energy curves of electronic states of CF2 related icMRCI+Q/aug-cc-pVTZ level. The ab initio results will and dynamics of electronic states of CF2 radical. to the lowest dissociation limit are calculated at the further increase our understanding of the structures 展开更多
关键词 of on in ET HAVE been CF Electronic States of Difluorocarbene Calculated by Multireference Configuration interaction Method by were
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Interaction Behaviours Between Solitons and Cnoidal Periodic Waves for (2+1)-Dimensional Caudrey–Dodd–Gibbon–Kotera–Sawada Equation 被引量:1
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作者 程雪苹 王建勇 +1 位作者 任博 杨云青 《Communications in Theoretical Physics》 SCIE CAS CSCD 2016年第8期163-170,共8页
The consistent tanh expansion(CTE) method is employed to the(2+1)-dimensional Caudrey–Dodd–Gibbon–Kotera–Sawada(CDGKS) equation. The interaction solutions between solitons and the cnoidal periodic waves are explic... The consistent tanh expansion(CTE) method is employed to the(2+1)-dimensional Caudrey–Dodd–Gibbon–Kotera–Sawada(CDGKS) equation. The interaction solutions between solitons and the cnoidal periodic waves are explicitly obtained. Concretely, we discuss a special kind of interaction solution in the form of tanh functions and Jacobian elliptic functions in both analytical and graphical ways. The results show that the profiles of the soliton-cnoidal periodic wave interaction solutions can be designed by choosing different values of wave parameters. 展开更多
关键词 soliton-cnoidal periodic wave interaction solution consistent tanh expansion method (2+1)-dimensional Caudrey–Dodd–Gibbon–Kotera–Sawada equation
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Examination of Potential Energy Curves of CFCl by Multi-reference Configuration Interaction Method
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作者 孙二平 刘启鑫 +3 位作者 任廷琦 单石敏 徐海峰 闫冰 《Chinese Physics Letters》 SCIE CAS CSCD 2015年第12期43-46,共4页
We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted m... We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV(T+d)Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level. 展开更多
关键词 Examination of Potential Energy Curves of CFCl by Multi-reference Configuration interaction Method CL LENGTH CFC
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Study on fluid-structure interaction in liquid oxygen feeding pipe systems using finite volume method
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作者 Xin Wei Bing Sun 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2011年第5期706-712,共7页
The fluid-structure interaction may occur in space launch vehicles,which would lead to bad performance of vehicles,damage equipments on vehicles,or even affect astronauts' health.In this paper,analysis on dynamic beh... The fluid-structure interaction may occur in space launch vehicles,which would lead to bad performance of vehicles,damage equipments on vehicles,or even affect astronauts' health.In this paper,analysis on dynamic behavior of liquid oxygen (LOX) feeding pipe system in a large scale launch vehicle is performed,with the effect of fluid-structure interaction (FSI) taken into consideration.The pipe system is simplified as a planar FSI model with Poisson coupling and junction coupling.Numerical tests on pipes between the tank and the pump are solved by the finite volume method.Results show that restrictions weaken the interaction between axial and lateral vibrations.The reasonable results regarding frequencies and modes indicate that the FSI affects substantially the dynamic analysis,and thus highlight the usefulness of the proposed model.This study would provide a reference to the pipe test,as well as facilitate further studies on oscillation suppression. 展开更多
关键词 Fluid-structure interaction · Liquid oxygen · Finite volume method
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Study on the subgrade deformation under high-speed train loading and water–soil interaction
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作者 Jian Han Guo-Tang Zhao +1 位作者 Xiao-Zhen Sheng Xue-Song Jin 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2016年第2期233-243,共11页
It is important to study the subgrade characteristics of high-speed railways in consideration of the water–soil coupling dynamic problem,especially when high-speed trains operate in rainy regions.This study develops ... It is important to study the subgrade characteristics of high-speed railways in consideration of the water–soil coupling dynamic problem,especially when high-speed trains operate in rainy regions.This study develops a nonlinear water–soil interaction dynamic model of slab track coupling with subgrade under high-speed train loading based on vehicle–track coupling dynamics.By using this model,the basic dynamic characteristics,including water–soil interaction and without water induced by the high-speed train loading,are studied.The main factors-the permeability coefficien and the porosity-influencin the subgrade deformation are investigated.The developed model can characterize the soil dynamic behaviour more realistically,especially when considering the influenc of water-rich soil. 展开更多
关键词 Water–soil interaction High-speed train loading Finite difference method Subgrade deformation Permeability coefficien Porosity
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Experimental Verification of the Theory of Non-Force (Information) Interaction
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作者 Iurii Teslia 《Journal of Modern Physics》 2022年第4期518-573,共56页
The work is devoted to the demonstration of the possibility of applying the formulas of information handling obtained in the theory of non-force interaction for the natural language processing. These formulas were obt... The work is devoted to the demonstration of the possibility of applying the formulas of information handling obtained in the theory of non-force interaction for the natural language processing. These formulas were obtained in computer experiments in modelling the movement and interaction of material objects by changing the amount of information that triggers this movement. The hypothesis, objective and tasks of the experimental research were defined. The methods and software tools were developed to conduct the experiments. To compare different results of the simulation of the processes in a human brain during speech production, there was a range of methods proposed to calculate the estimate of sequence of fragments of natural language texts including the methods based on linear approximation. The experiments confirmed that the formulas of information handling obtained in the theory of non-force interaction reflect the processes of language formation. It is shown that the offered approach can successfully be used to create systems of reactive artificial intelligence machines. Experimental and, presented in this work, practical results constitute that the non-force (informational) interaction formulae are generally valid. 展开更多
关键词 Non-Force interaction Non-Force interaction Method Computer Linguistics Mechanical Movement Special Relativity
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Rashba Effect in Presence of Time-Dependent Interaction
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作者 Hadi Sobhani Hassan Hassanabadi 《Communications in Theoretical Physics》 SCIE CAS CSCD 2016年第5期543-545,共3页
Rashba effect in presence of a time-dependent interaction has been considered.Then time-evolution of such a system has been studied by using Lewis–Riesenfeld dynamical invariant and unitary transformation method.So a... Rashba effect in presence of a time-dependent interaction has been considered.Then time-evolution of such a system has been studied by using Lewis–Riesenfeld dynamical invariant and unitary transformation method.So appropriate dynamical invariant and unitary transformation according the considered system have been constructed as well as some special cases have come into this article which are common in physics. 展开更多
关键词 Rashba effect time-dependent interaction Lewis–Riesenfeld dynamical invariant unitary transformation method
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Research on fault time prediction method for high speed rail BTM unit based on multi method interactive validation
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作者 Limin Fu Junqiang Gou +2 位作者 Chao Sun Hanrui Li Wei Liu 《High-Speed Railway》 2024年第3期164-171,共8页
The Balise Transmission Module(BTM)unit of the on-board train control system is a crucial component.Due to its unique installation position and complex environment,this unit has a higher fault rate within the on-board... The Balise Transmission Module(BTM)unit of the on-board train control system is a crucial component.Due to its unique installation position and complex environment,this unit has a higher fault rate within the on-board train control system.To conduct fault prediction for the BTM unit based on actual fault data,this study proposes a prediction method combining reliability statistics and machine learning,and achieves the fusion of prediction results from different dimensions through multi-method interactive validation.Firstly,a method for predicting equipment fault time targeting batch equipment is introduced.This method utilizes reliability statistics to construct a model of the remaining faultless operating time distribution considering uncertainty,thereby predicting the remaining faultless operating probability of the BTM unit.Secondly,considering the complexity of the BTM unit’s fault mechanism,the small sample size of fault cases,and the potential presence of multiple fault features in fault text records,an individual-oriented fault prediction method based on Bayesian-optimized Gradient Boosting Regression Tree(Bayes-GBRT)is proposed.This method achieves better prediction results compared to linear regression algorithms and random forest regression algorithms,with an average absolute error of only 0.224 years for predicting the fault time of this type of equipment.Finally,a multi-method interactive validation approach is proposed,enabling the fusion and validation of multi-dimensional results.The results indicate that the predicted fault time and the actual fault time conform to a log-normal distribution,and the parameter estimation results are basically consistent,verifying the accuracy and effectiveness of the prediction results.The above research findings can provide technical support for the maintenance and modification of BTM units,effectively reducing maintenance costs and ensuring the safe operation of high-speed railway,thus having practical engineering value for preventive maintenance. 展开更多
关键词 High speed rail BTM unit Remaining faultless operating time Machine learning Multi method interactive verification
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Study on the Effects of Umbilical Acupuncture’s“Wind-Thunder Interaction Method”on Neuro-Vascular Regulatory Peptide Groups in SCH Patients with Liver Stagnation and Spleen Deficiency
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作者 Yongfeng Li Jialin Cheng +2 位作者 Hairong Wang Bihai Zhou Jianguo Mao 《Journal of Clinical and Nursing Research》 2025年第11期249-255,共7页
Objective:To evaluate the therapeutic efficacy of the umbilical acupuncture’s“Wind-Thunder Interaction Method”in treating schizophrenia(SCH)patients with liver stagnation and spleen deficiency.Methods:A total of 12... Objective:To evaluate the therapeutic efficacy of the umbilical acupuncture’s“Wind-Thunder Interaction Method”in treating schizophrenia(SCH)patients with liver stagnation and spleen deficiency.Methods:A total of 120 SCH patients with liver stagnation and spleen deficiency were selected and evenly divided by ball drawing.The umbilical acupuncture group received the“Wind-Thunder Interaction Method”,while the Western medicine group received pure Western medicine treatment.The outcomes were compared in terms of efficacy and other indicators.Results:The umbilical acupuncture group showed a higher total effective rate,a decrease in disease symptom scores,lower scores on the side effect rating scale,improved cognitive function scores,and excellent laboratory indicators,with p<0.05 between the groups.Conclusion:The“Wind-Thunder Interaction Method”of umbilical acupuncture demonstrated a relatively high effectiveness in treating SCH patients with liver stagnation and spleen deficiency,alleviating symptoms,reducing side effects,improving cognitive function,and facilitating the recovery of neuro-vascular regulatory peptide groups. 展开更多
关键词 Umbilical acupuncture’s“Wind-Thunder interaction method” SCH Liver stagnation and spleen deficiency Neuro-vascular regulatory peptide groups
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Evaluation of mixed-mode stress intensity factors by extended finite element method 被引量:3
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作者 茹忠亮 赵洪波 尹顺德 《Journal of Central South University》 SCIE EI CAS 2013年第5期1420-1425,共6页
Extended finite element method (XFEM) implementation of the interaction integral methodology for evaluating the stress intensity factors (SIF) of the mixed-mode crack problem is presented. A discontinuous function... Extended finite element method (XFEM) implementation of the interaction integral methodology for evaluating the stress intensity factors (SIF) of the mixed-mode crack problem is presented. A discontinuous function and the near-tip asymptotic function are added to the classic finite element approximation to model the crack behavior. Two-state integral by the superposition of actual and auxiliary fields is derived to calculate the SIFs. Applications of the proposed technique to the inclined centre crack plate with inclined angle from 0° to 90° and slant edge crack plate with slant angle 45°, 67.5° and 90° are presented, and comparisons are made with closed form solutions. The results show that the proposed method is convenient, accurate and computationallv efficient. 展开更多
关键词 stress intensity factor (SIF) interaction integral method extended finite element method (XFEM)
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Catalytic oxidation of formaldehyde over CeO2-Co3O4 catalysts 被引量:15
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作者 卢素红 王凡 +2 位作者 陈参昌 黄风林 李克伦 《Journal of Rare Earths》 SCIE EI CAS CSCD 2017年第9期867-874,共8页
A series of CeO2-Co3O4 mixed oxide catalysts with different Co/(Co+Ce) atomic ratios were synthesized by citric acid sol-gel method and used for catalytic oxidation of formaldehyde(HCHO). Many techniques such as ... A series of CeO2-Co3O4 mixed oxide catalysts with different Co/(Co+Ce) atomic ratios were synthesized by citric acid sol-gel method and used for catalytic oxidation of formaldehyde(HCHO). Many techniques such as Brumauer-Emmett-Teller(BET), X-ray diffraction(XRD), scanning electron microscopy(FE-SEM), temperature programmed reduction(H_2-TPR), temperature-programmed desorption(O_2-TPD) and X-ray photoelectron spectroscopy(XPS) were used to characterize catalysts. The results of catalytic performance tests showed that the catalyst CeO_2-Co_3O_4 with Co/(Co+Ce) ratio of 0.95 exhibited the best performance, and the temperature of complete oxidation of HCHO was 80 oC. The analytical results indicated that the addition of CeO_2 enhanced the specific surface area of Co_3O_4 and the fine dispersion of both of them. Moreover, the strong interaction between CeO_2 and Co_3O_4 resulted in the unique redox properties, which enhanced the available surface active oxygen and led to high valence state of cobalt oxide species. All those effects played crucial roles in the excellent performance of CeO_2-Co_3O_4 for the HCHO oxidation. 展开更多
关键词 CeO_2-Co_3O_4 formaldehyde catalytic oxidation strong interaction sol-gel method rare earths
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An Interactive Intuitionistic Fuzzy Method for Multilevel Linear Programming Problems 被引量:1
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作者 HUANG Chan FANG Debin WAN Zhongping 《Wuhan University Journal of Natural Sciences》 CAS CSCD 2015年第2期113-118,共6页
In this paper, we propose an interactive method for solving the multilevel linear programming problems based on the intuitionistic fuzzy set theory. Firstly, the membership function and the non-membership function are... In this paper, we propose an interactive method for solving the multilevel linear programming problems based on the intuitionistic fuzzy set theory. Firstly, the membership function and the non-membership function are introduced to describe the uncertainty of the decision makers. Secondly, a satisfactory solution is derived by updating the minimum satisfactory degrees with considerations of the overall satisfactory balance among all levels. In addition, the steps of the proposed method are given in this paper. Finally, numerical examples illustrate the feasibility of this method. 展开更多
关键词 intuitionistic fuzzy multilevel linear programming interactive method satisfying degree
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Accurate ab initio-based analytical potential energy function for S_2(~1△_g) via extrapolation to the complete basis set limit 被引量:1
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作者 张路路 高守宝 +1 位作者 孟庆田 宋玉志 《Chinese Physics B》 SCIE EI CAS CSCD 2015年第1期201-207,共7页
The potential energy curves(PECs) of the first electronic excited state of S2(a^1△g) are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a ... The potential energy curves(PECs) of the first electronic excited state of S2(a^1△g) are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a series of correlationconsistent basis sets from Dunning: aug-cc-p VX Z(X = T, Q, 5, 6). In order to obtain PECs with high accuracy, PECs calculated with aug-cc-p V(Q, 5)Z basis sets are extrapolated to the complete basis set limit. The resulting PECs are then fitted to the analytical potential energy function(APEF) using the extended Hartree–Fock approximate correlation energy method. By utilizing the fitted APEF, accurate and reliable spectroscopic parameters are obtained, which are consistent with both experimental and theoretical results. By solving the Schr o¨dinger equation numerically with the APEFs obtained at the AV6 Z and the extrapolated AV(Q, 5)Z level of theory, we calculate the complete set of vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants. 展开更多
关键词 multi-reference configuration interaction method(MRCI) analytical potential energy functions vibrational levels spectroscopic parameters
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Analytical methods for nano-bio interface interactions 被引量:2
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作者 Jing Wang Waseem Akthar Quershi +2 位作者 Yiye Li Jianxun Xu Guangjun Nie 《Science China Chemistry》 SCIE EI CAS CSCD 2016年第11期1467-1478,共12页
Knowledge on the interactions between engineered nanomaterials(ENMs) and biological systems is critical both for the assessment of biological effects of ENMs and for the rational design of ENM-based products. However,... Knowledge on the interactions between engineered nanomaterials(ENMs) and biological systems is critical both for the assessment of biological effects of ENMs and for the rational design of ENM-based products. However, probing the events that occur at the nano-bio interface remains extremely challenging due to their complex and dynamic nature. So far, the understanding of mechanisms underlying nano-bio interactions has been mainly limited by the lack of proper analytical techniques with sufficient sensitivity, selectivity and resolution for characterization of nano-bio interface events. Moreover, many classic bioanalytical methods are not suitable for direct measurement of nano-bio interface interactions. These have made establishing analytical methodologies for systematic and comprehensive study of nano-bio interface one of the most focused areas in nanobiology. In this review we have discussed some representative developments regarding analytical techniques for nano-bio interface characterization, including the improvements of traditional methods and the emergence of powerful new technologies. These developments have allowed ultrasensitive, real-time analysis of interactions between ENMs and biomolecules, transformations of ENMs in biological environment, and impacts of ENMs on living systems on molecular or cellular level. 展开更多
关键词 engineered nanomaterial nano-bio interface nano-bio interaction analytical methods protein corona synchrotron radiation
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Elastic solutions for partially embedded single piles subjected to simultaneous axial and lateral loading 被引量:4
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作者 张磊 龚晓南 俞建霖 《Journal of Central South University》 SCIE EI CAS 2014年第11期4330-4337,共8页
In order to improve the design level of partially embedded single piles under simultaneous axial and lateral loads, the differential solutions were deduced, in which the soil was treated as an ideal, elastic, homogene... In order to improve the design level of partially embedded single piles under simultaneous axial and lateral loads, the differential solutions were deduced, in which the soil was treated as an ideal, elastic, homogeneous, semi-infinite isotropic medium. A comparison was made between model test results and the obtained solutions to show their validity. The calculation results indicate that the horizontal displacement and bending moment of the pile increase with increases of the axial and lateral loads. The maximum horizontal displacement and bending moment decrease by 37.9% and 13.9%, respectively, when the elastic modulus of soil increases from 4 MPa to 20 MPa. The Poisson ratio of soil plays a marginal role in pile responses. There is a critical pile length under the ground, beyond which the pile behaves as though it was infinitely long. The presented solutions can make allowance for the continuous nature of soil, and if condition permits, they can approach exact ones. 展开更多
关键词 pile-soil interaction simultaneous axial and lateral loads difference method elastic modulus displacement
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Modeling of fluid-induced vibrations and identification of hydrodynamic forces on flow control valves 被引量:3
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作者 Samad Mehrzad Ilgar Javanshir +1 位作者 Ahmad Rahbar Ranji Seyyed Hadi Taheri 《Journal of Central South University》 SCIE EI CAS CSCD 2015年第7期2596-2603,共8页
Dynamics and vibration of control valves under flow-induced vibration are analyzed. Hydrodynamic load characteristics and structural response under flow-induced vibration are mainly influenced by inertia, damping, ela... Dynamics and vibration of control valves under flow-induced vibration are analyzed. Hydrodynamic load characteristics and structural response under flow-induced vibration are mainly influenced by inertia, damping, elastic, geometric characteristics and hydraulic parameters. The purpose of this work is to investigate the dynamic behavior of control valves in the response to self-excited fluid flow. An analytical and numerical method is developed to simulate the dynamic and vibrational behavior of sliding dam valves, in response to flow excitation. In order to demonstrate the effectiveness of proposed model, the simulation results are validated with experimental ones. Finally, to achieve the optimal valve geometry, numerical results for various shapes of valves are compared. Rounded valve with the least amount of flow turbulence obtains lower fluctuations and vibration amplitude compared with the flat and steep valves. Simulation results demonstrate that with the optimal design requirements of valves, vibration amplitude can be reduced by an average to 30%. 展开更多
关键词 flow-induced force hydrodynamic force finite element method(FEM) valve design fluid-structure interaction vibration
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BEM for wave interaction with structures and low storage accelerated methods for large scale computation 被引量:1
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作者 滕斌 勾莹 《Journal of Hydrodynamics》 SCIE EI CSCD 2017年第5期748-762,共15页
The boundary element method(BEM) is a main method for analyzing the interactions between the waves and the marine structures. As with the BEM, a set of linear equations are generated with a full matrix, the required... The boundary element method(BEM) is a main method for analyzing the interactions between the waves and the marine structures. As with the BEM, a set of linear equations are generated with a full matrix, the required calculations and storage increase rapidly with the increase of the structure scale. Thus, an accelerated method with a low storage is desirable for the wave interaction with a very large structure. A systematic review is given in this paper for the BEM for solving the problem of the wave interaction with a large scale structure. Various integral equations are derived based on different Green functions, the advantages and disadvantages of different discretization schemes of the integral equations by the constant panels, the higher order elements, and the spline functions are discussed. For the higher order element discretization method, the special concerns are given to the numerical calculations of the single-layer potential, the double layer potential and the solid angle coefficients. For a large scale computation problem such as the wave interaction with a very large structure or a large number of bodies, the BEMs with the FMM and p FFT accelerations are discussed, respectively, including the principles of the FMM and the p FFT, and their implementations in various integral equations with different Green functions. Finally, some potential applications of the acceleration methods for problems with large scale computations in the ocean and coastal engineering are introduced. 展开更多
关键词 Boundary element method Green function accelerated BEM wave interaction with structure
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Globally accurate ab initio based potential energy surface of H_2O^+(X^4A'')
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作者 宋玉志 张媛 +2 位作者 张路路 高守宝 孟庆田 《Chinese Physics B》 SCIE EI CAS CSCD 2015年第6期259-266,共8页
A globally accurate potential energy surface is reported for the electronic ground-state H2O+. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration in... A globally accurate potential energy surface is reported for the electronic ground-state H2O+. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration interaction method employing the aug-cc-pVQZ basis set and the full valence complete active space wave function as reference. In order to improve accu- racy of the resulting raw ab initio energies, they are then extrapolated to the complete basis set limit and most importantly to the full configuration-interaction limit by semiempirically correcting the dynamical correlation using the double many- body expansion-scaled external correlation method. The topographical features of the current potential energy surface were examined in detail, which agree nicely with those of other theoretical work. 展开更多
关键词 H2O+ multi-reference configuration interaction method potential energy surface vibrational fre-quencies spectroscopic constants
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Potential energy curves and spectroscopic properties of X^2Σ^+ and A^2Π states of ^(13)C^(14)N
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作者 廖建文 杨传路 《Chinese Physics B》 SCIE EI CAS CSCD 2014年第7期394-398,共5页
The potential energy curves (PECs) of X2∑ and A2П states of the CN molecule have been calculated with the multi- reference configuration interaction method and the aug-cc-pwCVSZ basis set. Based on the PECs, all o... The potential energy curves (PECs) of X2∑ and A2П states of the CN molecule have been calculated with the multi- reference configuration interaction method and the aug-cc-pwCVSZ basis set. Based on the PECs, all of the vibrational and rotational levels of the 13C14N molecule are obtained by solving the Schrrdinger equation of the molecular nuclear motion. The spectroscopic parameters are determined by fitting the Dunham coefficients with the levels. Both the levels and the spectroscopic parameters are in good qualitative agreement with the experimental data available. The analytical potential energy functions are also deduced from the calculated PECs. The present results can provide a helpful reference for future spectroscopy experiments or dynamical calculations of the molecule. 展开更多
关键词 multi-reference configuration interaction method (MRCI) potential energy curves analytical po-tential energy functions spectroscopic parameters
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