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动力学矩阵方程法求解一维至三维晶格声子色散关系
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作者 鲁勇 《大学物理》 2024年第9期15-19,45,共6页
本文通过动力学矩阵方程求解了一维到三维晶格振动的声子色散关系.与传统的本科生固体物理课程中通过哈密顿正则方程方法求解一维原子链经典模型相比,构建动力学矩阵,使得从一维拓展到三维晶格声子色散关系的求解方程在形式上更具有统... 本文通过动力学矩阵方程求解了一维到三维晶格振动的声子色散关系.与传统的本科生固体物理课程中通过哈密顿正则方程方法求解一维原子链经典模型相比,构建动力学矩阵,使得从一维拓展到三维晶格声子色散关系的求解方程在形式上更具有统一性和普适性,有助于从思维方式上建立一维到三维晶格振动的连续的物理图像.在数值求解三维晶格振动以及考虑非谐效应的影响时,该方法亦提供了更好的便利性. 展开更多
关键词 晶格振动 动力学矩阵方程 声子色散关系
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纤锌矿类型晶体的力常数和动力学矩阵
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作者 陈慧平 《中国科学技术大学学报》 CAS CSCD 北大核心 1994年第1期119-128,共10页
应用成键轨道近似(BOA)、紧束缚方法加上Chadi的短程势计算了纤锌矿类型晶体的总能、力常数和动力学矩阵.模型清晰,力常数可靠.为计算此类晶体的振动谱和讨论其各种重要物理性质提供了基础,
关键词 力常数 动力学矩阵 晶体 纤锌矿型
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埃索美拉唑镁在特定溶液中的分子互变异构体结构表征及互变动力学的核磁共振波谱研究 被引量:3
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作者 王宁 朱惠芳 +3 位作者 王璐 张田田 顾佳丽 舒婕 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2018年第9期1919-1926,共8页
选取浓度为1 mg/mL的埃索美拉唑镁二水合物(EMD)的氯仿溶液作为研究体系,通过对溶液的一维~1H NMR谱、二维~1H-~1H COSY谱、~1H-~1H NOESY谱和~1H-~1H ROESY谱的分析,发现EMD在氯仿溶液中存在2种互变异构体(分别命名为A和B),2种结构的... 选取浓度为1 mg/mL的埃索美拉唑镁二水合物(EMD)的氯仿溶液作为研究体系,通过对溶液的一维~1H NMR谱、二维~1H-~1H COSY谱、~1H-~1H NOESY谱和~1H-~1H ROESY谱的分析,发现EMD在氯仿溶液中存在2种互变异构体(分别命名为A和B),2种结构的相对含量分别为64%和36%.结合变温一维~1H NMR谱和二维交换谱(2D EXSY谱)技术,通过动力学矩阵的计算得出了A→B和B→A的一级反应速率常数k_(AB)和k_(BA)分别为1.04和1.91 s^(-1).使用上述两组数据可分别计算出A→B的反应平衡常数K_c分别为0.56和0.54,2组数值相近,证明了测试结果的准确性. 展开更多
关键词 埃索美拉唑镁 核磁共振波谱 互变异构体 动力学矩阵 反应速率常数
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基于晶格动力学的硅单晶热学性质研究(I)——晶格动力学与比热 被引量:2
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作者 贺业鹏 黄建平 《应用物理》 CAS 2020年第11期459-466,共8页
为探究硅单晶在低温下的热学性质,本文提出了用晶格动力学进行硅单晶热学性质计算的思路,并运用他人计算得到的最近邻和次近邻原子间个数有限的相互作用力常数,推导了完整的晶格动力学力常数矩阵和晶格动力学矩阵,并求解晶格动力学矩阵... 为探究硅单晶在低温下的热学性质,本文提出了用晶格动力学进行硅单晶热学性质计算的思路,并运用他人计算得到的最近邻和次近邻原子间个数有限的相互作用力常数,推导了完整的晶格动力学力常数矩阵和晶格动力学矩阵,并求解晶格动力学矩阵的本征值问题,得到了比热与温度的关系的数值计算结果。结果表明,本文计算得到的比热与他人通过实验得到的数据吻合,因此我们推导得到的晶格动力学矩阵是正确的,从而也能用于硅单晶的其它热学性质的计算。 展开更多
关键词 硅单晶 比热 负热膨胀 晶格动力学 晶格动力学矩阵 力常数矩阵
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4-■并联机构的动力学性能指标分析 被引量:15
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作者 刘爽 郭希娟 刘彬 《机械工程学报》 EI CAS CSCD 北大核心 2008年第7期63-68,共6页
利用位置反解分析4-■并联机构的空间位形,并采用虚设机构法和影响系数矩阵法建立Jacobian和Hessian矩阵,将Hessian矩阵引入全域性能指标中,不同于以往仅采用Jacobian矩阵作为评价机构性能的指标,使得对机构的动力学性能评价更加全面。... 利用位置反解分析4-■并联机构的空间位形,并采用虚设机构法和影响系数矩阵法建立Jacobian和Hessian矩阵,将Hessian矩阵引入全域性能指标中,不同于以往仅采用Jacobian矩阵作为评价机构性能的指标,使得对机构的动力学性能评价更加全面。对全新的4-■ 4自由度并联机构进行速度、加速度和惯性力性能指标分析,给出三项指标的性能图谱。改变机构尺寸,搜索4-■并联机构在不同机构尺寸下的工作空间,在可达工作空间内讨论机构尺寸变化对机构性能的影响,重点讨论Jacobian矩阵和Hessian矩阵对机构加速度性能的影响程度。对比加速度偏差的具体数值,发现Hessian矩阵对机构的加速度性能有着更重要的影响。最后利用Matlab软件对机构进行模型仿真。 展开更多
关键词 4-RR(RR)R并联机构动力学性能指标影响系数矩阵模型仿真
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未知动力学模型的化学反应过程的解析
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作者 朱仲良 赵怡 +1 位作者 程文治 李通化 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2003年第9期1572-1576,1581,共6页
采用迭代目标转换因子分析法(ITTFA)解析动力学模型未知的化学反应过程中的动力学-光谱数据矩阵,获得了各组分的动力学谱.基于体系中各组分间的等吸收点等光谱特征,提出并建立了一种新的初始迭代矢量的方法.利用该方法解析了动力学模型... 采用迭代目标转换因子分析法(ITTFA)解析动力学模型未知的化学反应过程中的动力学-光谱数据矩阵,获得了各组分的动力学谱.基于体系中各组分间的等吸收点等光谱特征,提出并建立了一种新的初始迭代矢量的方法.利用该方法解析了动力学模型未知且各组分均有吸收的两步连续反应的模拟数据矩阵,并对最终产物无吸收的水杨酸水溶液电降解反应过程中测得的数据矩阵进行解析,获得了可靠的结果. 展开更多
关键词 未知动力学模型 化学反应过程 解析 迭代目标转换因子分析 动力学-光谱数据矩阵 水杨酸 电降解反应 等吸收点
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基于矩阵型惯性投影神经网络的非负矩阵分解算法
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作者 李小玲 夏又生 《福州大学学报(自然科学版)》 CAS 北大核心 2023年第1期1-8,共8页
提出一种基于矩阵型神经动力学优化的非负矩阵分解算法.将矩阵非负分解优化问题首先转换为两个矩阵变量凸优化子问题,针对其子问题分别提出矩阵型惯性投影神经网络;然后,采用交替迭代方案寻找矩阵非负分解优化问题的解.理论分析证明了... 提出一种基于矩阵型神经动力学优化的非负矩阵分解算法.将矩阵非负分解优化问题首先转换为两个矩阵变量凸优化子问题,针对其子问题分别提出矩阵型惯性投影神经网络;然后,采用交替迭代方案寻找矩阵非负分解优化问题的解.理论分析证明了矩阵型惯性投影神经网络能收敛于矩阵变量凸优化子问题的最优解,并且基于矩阵型神经网络的交替迭代算法可以收敛到矩阵非负分解优化问题的偏最优解.最后,所提出的基于矩阵型神经网络的交替迭代算法被有效地应用于人脸识别. 展开更多
关键词 非负矩阵分解 矩阵动力学优化 惯性投影神经网络 人脸识别
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长波限下氯化铯晶格波的运动特征
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作者 傅军 《广西师院学报(自然科学版)》 2001年第1期32-35,共4页
利用力常数可表成张量形式计算动力学矩阵D(K→) ,讨论了长波限下氯化铯晶体格波的运动特征。
关键词 氯化铯 力常数 动力学矩阵 长波限 晶格波 运动特征 张量计算 晶格振动
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General dynamic model for educational assembling-type robot and its fast simulation algorithm 被引量:2
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作者 高海涛 张志胜 +1 位作者 曹杰 史金飞 《Journal of Southeast University(English Edition)》 EI CAS 2009年第3期340-345,共6页
To realize automatic modeling and dynamic simulation of the educational assembling-type robot with open structure, a general dynamic model for the educational assembling-type robot and a fast simulation algorithm are ... To realize automatic modeling and dynamic simulation of the educational assembling-type robot with open structure, a general dynamic model for the educational assembling-type robot and a fast simulation algorithm are put forward. First, the educational robot system is abstracted to a multibody system and a general dynamic model of the educational robot is constructed by the Newton-Euler method. Then the dynamic model is simplified by a combination of components with fixed connections according to the structural characteristics of the educational robot. Secondly, in order to obtain a high efficiency simulation algorithm, based on the sparse matrix technique, the augmentation algorithm and the direct projective constraint stabilization algorithm are improved. Finally, a numerical example is given. The results show that the model and the fast algorithm are valid and effective. This study lays a dynamic foundation for realizing the simulation platform of the educational robot. 展开更多
关键词 educational robot dynamic model sparse matrix augmentation algorithm constraint stabilization
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利用减秩因子分析法同时优化确定化学反应级数和速率常数 被引量:2
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作者 朱仲良 程文治 +1 位作者 赵怡 夏骏 《分析化学》 SCIE EI CAS CSCD 北大核心 2003年第7期820-823,共4页
通过对反应过程中在线测得的动力学谱 光谱二维数据矩阵进行主成分分析 ,可确定化学反应过程存在的组分数。提出用优化动力学参数 减秩因子分析法解析二维数据矩阵 ,对未知动力学模型的复杂反应可同时优化求解第一步反应的级数和速率... 通过对反应过程中在线测得的动力学谱 光谱二维数据矩阵进行主成分分析 ,可确定化学反应过程存在的组分数。提出用优化动力学参数 减秩因子分析法解析二维数据矩阵 ,对未知动力学模型的复杂反应可同时优化求解第一步反应的级数和速率常数。模拟二维数据验证了该方法的可行性。该方法用于高锰酸钾氧化溴化钠的反应过程中测得的二维数据的解析 ,结果表明 :高锰酸钾的还原过程符合 0级反应模型。 展开更多
关键词 减秩因子分析法 优化 化学反应级数 速率常数 化学反应动力学 动力学谱-光谱二维数据矩阵
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三维晶格振动
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作者 张祖权 《大学物理》 1986年第12期13-15,24,共4页
关键词 晶格振动 原胞 固体物理 简谐近似 谐振子 动力学矩阵 相互作用势 量子化 矩阵 粒子位置
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Dynamic Method of Seismic Casualty Assessment 被引量:2
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作者 ZhaoZhendong ZhengXiangyuan +1 位作者 ZhongJiangrong YuShizhou 《Earthquake Research in China》 2003年第3期274-285,共12页
The concept of Initial Casualty Matrix is introduced. Using some probability distribution functions, the initial casualty matrix of masonry is determined. The dynamic method of seismic casualty assessment is establish... The concept of Initial Casualty Matrix is introduced. Using some probability distribution functions, the initial casualty matrix of masonry is determined. The dynamic method of seismic casualty assessment is established and then applied to the Tangshan earthquake data, with some conclusions drawn. 展开更多
关键词 Trap surroundings Initial casualty matrix State function of seismic casualty Dynamic method
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Time-Dependent Density Matrix Renormalization Group Coupled with n-Mode Representation Potentials for the Excited State Radiationless Decay Rate:Formalism and Application to Azulene
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作者 Jia-jun Ren Yuan-heng Wang +2 位作者 Wei-tang Li Tong Jiang Zhi-gang Shuai 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2021年第5期565-582,I0002,I0003,共20页
We propose a method for calculating the nonradiative decay rates for polyatomic molecules including anharmonic effects of the potential energy surface(PES)in the Franck-Condon region.The method combines the n-mode rep... We propose a method for calculating the nonradiative decay rates for polyatomic molecules including anharmonic effects of the potential energy surface(PES)in the Franck-Condon region.The method combines the n-mode repre-sentation method to construct the ab initio PES and the nearly exact time-dependent density matrix renormalization group method(TD-DMRG)to simulate quantum dynamics.In addition,in the framework of TD-DMRG,we further develop an algorithm to calculate the final-state-resolved rate coefficient which is very useful to analyze the contribution from each vibrational mode to the transition process.We use this method to study the internal conversion(IC)process of azulene after taking into account the anharmonicity of the ground state PES.The results show that even for this semi-rigid molecule,the intramode anharmonicity enhances the IC rate significantly,and after considering the two-mode coupling effect,the rate increases even further.The reason is that the anharmonicity enables the C-H vibrations to receive electronic energy while C-H vibrations do not contribute on the harmonic PES as the Huang-Rhys factor is close to 0. 展开更多
关键词 Time-dependent density matrix renormalization group method Nonradiative decay rate Quantum dynamics Matrix product state
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Two-Component Description for Relativistic Fermions
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作者 CHEN Yu-Qi SANG Wen-Long YANG Lan-Fei 《Communications in Theoretical Physics》 SCIE CAS CSCD 2009年第6期1095-1100,共6页
We propose a two-component form to describe massive relativistic fermions in gauge theories. Relations between the Green's functions in this form and those in the conventional four-component form are derived. It is s... We propose a two-component form to describe massive relativistic fermions in gauge theories. Relations between the Green's functions in this form and those in the conventional four-component form are derived. It is shown that the S-matrix elements in both forms are exactly the same. The description of the fermion in the new form simplifies significantly the γ-matrix algebra in the four-component form. In particular, in perturbative calculations the propagator of the fermion is a scalar function. As examples, we use this form to reproduce the relativistic spectrum of hydrodron atom, the S-matrix of e+e-→μ+μ- and QED one-loop vacuum polarization of photon. 展开更多
关键词 FERMIONS two-component description Dirac equation
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Dynamics of five-bar COBOT using differential mechanism
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作者 Li-xun Zhang Dun-min Lu +1 位作者 Lan Wang Jin-hua Shen and R. Bernhard 《Journal of Marine Science and Application》 2003年第2期72-75,共4页
COBOT is a new kind of collaborative robot , which can work with people in a shared space. In this paper a new kind of CVT using differential mechanism is introduced, which is major parts of five-bar COBOT and based t... COBOT is a new kind of collaborative robot , which can work with people in a shared space. In this paper a new kind of CVT using differential mechanism is introduced, which is major parts of five-bar COBOT and based the feature of nonhlonnmic constraint. The dynamic model of differential mechanism and five-bar architecture COBOT is founded. There are two kinds of coupled mode of two CVT:serial and parallel. In this paper, we present the dynamic model of serial and parallel COBOT take five-bar COBOT as research object. From the dynamic analysis foregoing, both serial and parallel COBOT model are have the feature of nonholonomic constraint. The ending track and moving state are controlled by the force of control motor and operator. The control motor can not control the movement and ending track of COBOT without the cooperation of operator. 展开更多
关键词 COBOT five-bar differential mechanism CVT
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EOM-CCSD-Based Neural Network Diabatic Potential Energy Matrix for ^(1)πσ^(*)-Mediated Photodissociation of Thiophenol
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作者 Siting Hou Chaofan Li +1 位作者 Huixian Han Changjian Xie 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2022年第3期461-470,I0002,共11页
A new diabatic potential energy matrix(PEM)of the coupled~^(1)ππ^(*)and~1πσ*states for the~1πσ*-mediated photodissociation of thiophenol was constructed using a neural network(NN)approach.The diabatization of th... A new diabatic potential energy matrix(PEM)of the coupled~^(1)ππ^(*)and~1πσ*states for the~1πσ*-mediated photodissociation of thiophenol was constructed using a neural network(NN)approach.The diabatization of the PEM was specifically achieved by our recent method[Chin.J.Chem.Phys.34,825(2021)],which was based on adiabatic energies without the associated costly derivative couplings.The equation of motion coupled cluster with single and double excitations(EOM-CCSD)method was employed to compute adiabatic energies of two excited states in this work due to its high accuracy,simplicity,and efficiency.The PEM includes three dimensionalities,namely the S-H stretch,C-S-H bend,and C-C-S-H torsional coordinates.The root mean square errors of the NN fitting for the S1 and S2 states are 0.89 and 1.33 me V,respectively,suggesting the high accuracy of the NN method as expected.The calculated lifetimes of the S1 vibronic 00 and31 states are found to be in reasonably good agreement with available theoretical and experimental results,which validates the new EOM-CCSD-based PEM fitted by the NN approach.The combination of the diabatization scheme solely based on the adiabatic energies and the use of EOM-CCSD method makes the construction of reliable diabatic PEM quite simple and efficient. 展开更多
关键词 Neural network Diabatic potential energy matrix Photodissociation dynamics
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Exact Computation of Parallel Robot's Generalized Inertia Matrix
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作者 赵永杰 杨志永 +1 位作者 梅江平 黄田 《Transactions of Tianjin University》 EI CAS 2005年第6期395-399,共5页
According to the definition of the new hypothetical states which have obvious physical significance and are termed as no-gravity static and accelerated states, a method for exact computation of the parallel robot's g... According to the definition of the new hypothetical states which have obvious physical significance and are termed as no-gravity static and accelerated states, a method for exact computation of the parallel robot's generalized inertia matrix is presented. Based on the matrix theory, the generalized inertia matrix of the parallel robot can be computed on the assumption that the robot is in these new hypothetical states respectively. The approach is demonstrated by the Delta robot as an example. Based on the principle of the virtual work, the inverse dynamics model of the robot is formulized after the kinematics analysis. Finally, a numerical example is given and the element distribution of the Delta robot's inertia matrix in the workspace is studied. The method has computationa', advantage of numerical accuracy for the Delta robot and can be parallelized easily. 展开更多
关键词 generalized inertia matrix no-gravity static and accelerated states parallel robot inverse dynamics principle of virtual work
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THE APPLICATION OF WALSHFUNCTIONS IN SYSTEM ANALYSIS
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作者 郝继飞 许世范 《Journal of China University of Mining and Technology》 1992年第1期56-65,共10页
In this paper,Waish functions are applied to dynamical system analysis. An operational matrix for differential is developed first and compared with M. S. Corrington's method vis a simple example. Then this operati... In this paper,Waish functions are applied to dynamical system analysis. An operational matrix for differential is developed first and compared with M. S. Corrington's method vis a simple example. Then this operational matrix is used to analyze both time-invariant and time-variant systems ,and examples are presented respectively. 展开更多
关键词 Walsh functions system analysis control theory
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Solution and Application about Conversion Tensor of Motion in Dynamic Modeling of 6-HTRT Parallel Robot
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作者 罗冰 陆念力 车仁炜 《Journal of Donghua University(English Edition)》 EI CAS 2009年第3期230-234,共5页
Equivalent integrated finite element method is a canonical and efficient modeling method in dynamic analysis of complex mechanism. The key of establishing dynamic equations of spatial mechanism by the method is to con... Equivalent integrated finite element method is a canonical and efficient modeling method in dynamic analysis of complex mechanism. The key of establishing dynamic equations of spatial mechanism by the method is to confirm Jacobian matrix reflecting relations of all joints,nodes,and generalized coordinates,namely,relations of second-order and corresponding third-order conversion tensors. For complex motion relations of components in a parallel robot,it gives second-order and third-order conversion tensors of dynamic equations for the 6-HTRT parallel robot based on equivalent integrated finite element method. The method is suitable for the typical robots whose positions of work space and sizes of mechanism are different. The solving course of the method is simple and convenient,so the method lays the foundation of dynamic analysis for robots. 展开更多
关键词 parallel robot dynamic model conversion tensor
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Dynamic characteristics of a WPC-comparison of transfer matrix method and FE method
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作者 CHEN Guo-long and ME Wu School of Shipbuilding Engineering , Harbin Engineering University, Harbin 150001 , China 《Journal of Marine Science and Application》 2003年第2期25-30,共6页
To find the difference in dynamic characteristics between conventional monohull ship and wave penetrating catamaran (WPC), a WPC was taken as an object; its dynamic characteristics were computed by transfer matrix met... To find the difference in dynamic characteristics between conventional monohull ship and wave penetrating catamaran (WPC), a WPC was taken as an object; its dynamic characteristics were computed by transfer matrix method and finite element method respectively. According to the comparison of the nature frequency results and mode shape results, the fact that FEM method is more suitable to dynamic characteristics analysis of a WPC was pointed out, special features on dynamic characteristics of WPC were given, and some beneficial suggestions are proposed to optimize the strength of a WPC in design period. 展开更多
关键词 Wave penetrating catamaran Dynamic characteristics Transfer matrix method FEM.
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