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Numerical simulation of dense particle-gas two-phase flow using the minimal potential energy principle
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作者 Xiangjun Liu Xuchang Xu Wurong Zhang 《Journal of University of Science and Technology Beijing》 CSCD 2006年第4期301-307,共7页
A simulation method of dense particle-gas two-phase flow has been developed. The binding force is introduced to present the impact of particle clustering and its expression is deduced according to the principle of min... A simulation method of dense particle-gas two-phase flow has been developed. The binding force is introduced to present the impact of particle clustering and its expression is deduced according to the principle of minimal potential energy. The cluster collision, break-up and coalescence models are proposed based on the assumption that the particle cluster are treated as one discrete phase. These models are used to numerically study the two-phase flow field in a circulating fluidized bed (CFB). Detailed results of the cluster structure, cluster size, particle volume fraction, gas velocity, and particle velocity are obtained. The correlation between the simulation results and experimental data justifies that these models and algorithm are reasonable, and can be used to efficiently study the dense particle-gas two-phase flow. 展开更多
关键词 dense particle-gas two-phase flow clusters modeling circulating fluidized bed (CFB) principle of minimal potential energy
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GENERALIZED VARIATIONAL PRINCIPLES OF THE VISCOELASTIC BODY WITH VOIDS AND THEIR APPLICATIONS 被引量:2
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作者 盛东发 程昌钧 扶名福 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI 2004年第4期381-389,共9页
From the Boltzmann's constitutive law of viscoelastic materials and the linear theory of elastic materials with voids, a constitutive model of generalized force fields for viscoelastic solids with voids was given.... From the Boltzmann's constitutive law of viscoelastic materials and the linear theory of elastic materials with voids, a constitutive model of generalized force fields for viscoelastic solids with voids was given. By using the variational integral method, the convolution-type functional was given and the corresponding generalized variational principles and potential energy principle of viscoelastic solids with voids were presented. It can be shown that the variational principles correspond to the differential equations and the initial and boundary conditions of viscoelastic body with voids. As an application, a generalized variational principle of viscoelastic Timoshenko beams with damage was obtained which corresponds to the differential equations of generalized motion and the initial and boundary conditions of beams. The variational principles provide a way for solving problems of viscoelastic solids with voids. 展开更多
关键词 viscoelastic solid with void variational integral method generalized variational principle generalized potential energy principle Timoshenko beam
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A nonlinear rheological model of backfill material for retaining roadways and the analysis of its stability 被引量:5
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作者 Zhang Tianjun Ma Mina +1 位作者 Wang Hongsheng Xu Hongjie 《Mining Science and Technology》 EI CAS 2011年第4期543-546,共4页
The long-term stability of backfill material is the key to retaining roadways successfully. In order to study the rheological deformation of backfill material and its long-term stability, given the visco-elastoplastic... The long-term stability of backfill material is the key to retaining roadways successfully. In order to study the rheological deformation of backfill material and its long-term stability, given the visco-elastoplastic properties of this material, we introduced a softening and a hardening function for a new nonlinear the- ological model with time-varying parameters. Based on this, we presented the instability condition of this model by using the principle of minimum potential energy. Combined with engineering practice, we cal- culated the urlstable time period of backfill material. The results show that the time of instability of the backfill material relate to the initial parameters of the material, "the coefficients decided by temperature and the ratio of the plastic zone of the backfill material. Based on the results of our analysis from the point of view of energy, we can quickly obtain the time of instability of this model from our graphical analysis. The time of instability of the backfill material obtained from our investigation coincides with an actual project. 展开更多
关键词 Stability Rheology principle of minimum potential energy Calculus of variations
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Strong Interaction and Newtonian Potential Energy
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作者 Cvavb Chandra Raju 《Journal of Modern Physics》 2015年第13期1814-1819,共6页
The central part of the nuclear potential energy is shown to depend on the interacting masses of the nuclear matter. This mass dependent potential energy reduces to the usual Newtonian potential energy of the interact... The central part of the nuclear potential energy is shown to depend on the interacting masses of the nuclear matter. This mass dependent potential energy reduces to the usual Newtonian potential energy of the interacting masses when both the interacting masses are more than a certain limiting mass. This strong potential energy results when both the interacting masses are less than the limiting mass. The potential energy is applied to two more systems here and out of which one nucleus is in the middle of periodic table. 展开更多
关键词 NEWTONIAN potential energy MASS LIMIT Boron-5 Silver-95 Uncertainty principle
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A Study of the Pit-Aided Construction of Egyptian Pyramids
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作者 Li Houqiang Li Hailong Yan Zhou Xingyu 《Contemporary Social Sciences》 2021年第5期113-125,共13页
Pyramids,symbols of the Ancient Egyptian civilization,are visited by tourists and studied by researchers from all around the world.However,the techniques used by Ancient Egyptians to construct the pyramid,specifically... Pyramids,symbols of the Ancient Egyptian civilization,are visited by tourists and studied by researchers from all around the world.However,the techniques used by Ancient Egyptians to construct the pyramid,specifically,how such a tall structure could have been constructed from huge blocks of stone with the limited productive forces at the time,remains a mystery to the world.Though numerous theories,such as the use of ramps,levers,pulleys,fluid buoyancy,and cast-in-place concrete,have been proposed in academia,no consensus has been reached to date.Based on mechanical principles and the productive forces available at the time,the famous Pyramid of Khufu is used as a case study in this paper to propose a theory of pit-aided construction.The main steps include the digging of the pit,the transportation of stone blocks into the pit,the layer-by-layer construction,and the layer-by-layer filling of soil until the top of the pyramid is completed.The main idea of the pit-aided construction was to use the self-weight of the stone material to achieve the transportation of stone blocks by converting potential energy to kinetic energy,thereby avoiding the large amounts of work that must be done to elevate the huge blocks of stone.The proposed theory of pit-aided construction is consistent with the cultural custom of burial that is associated with tomb construction,namely laying the deceased to rest through burial,and is also consistent with the productive forces available in Ancient Egypt at the time. 展开更多
关键词 Egyptian Pyramids construction techniques PITS mechanical principles gravitational potential energy
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Application of stiffness matrix of a beam element considering section distortion effect 被引量:2
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作者 李海锋 罗永峰 《Journal of Southeast University(English Edition)》 EI CAS 2010年第3期431-435,共5页
According to the stationary principle of potential energy and the generalized coordinate method, a stiffness matrix of a beam element considering distortion effects is derived. Using the stiffness matrix of the beam e... According to the stationary principle of potential energy and the generalized coordinate method, a stiffness matrix of a beam element considering distortion effects is derived. Using the stiffness matrix of the beam element, a finite element program for computing thin-walled box steel beams is developed. And the program can take the section distortion and warping effects into account. The influences of diaphragm spacing on the mechanical behavior of thin-walled box beams are analyzed by the program. The numerical analysis shows that setting diaphragms have the greatest influence on the distortion normal stress, while there is very little influence on the bending normal stress. Only when the distance of adjacent diaphragms decreases to a certain value, will the distortion normal stress in the thin-walled box beam obviously reduce under the distortion load. Finally, a distortion-warping coefficient γ is introduced for simplifying the calculation of the longitudinal normal stress of thin-walled box beams. When the ratio of diaphragms adjacent space L to the maximum section dimension H is less than 2, the distortion-warping coefficient γ tends to one, which means that the distortion normal stress of the thin-walled box beam tends to zero, and the effect of the section distortion can be ignored. 展开更多
关键词 thin-walled box beam stationary principle of potential energy generalized coordinate method DISTORTION WARPING distortion-warping coefficient
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Extensive Computational Study on Conformations of Microsolvated Leucine Complexes
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作者 刘莎 胡安东 林子敬 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2012年第4期409-418,I0003,共11页
The conformations for leucine (Leu) hydrated with one to three water molecules, Leu-(H2O)n (n=1-3), were carefully searched by considering the trial structures generated by all possible combinations of rotamers ... The conformations for leucine (Leu) hydrated with one to three water molecules, Leu-(H2O)n (n=1-3), were carefully searched by considering the trial structures generated by all possible combinations of rotamers of Leu combined with all likely hydration modes. The structures were optimized at the BHandHLYP/6-31+G^* level and the single point energies were calculated at the BHandHLYP/6-311++G^** level. Good correspondence between the conformations of Leu-(H2O)n and bare Leu is found, showing that the conformations of Leu-(H2O)n may be efficiently and reliably determined by the hydration of Leu conformers. The simulated IR spectra of canonical and zwitterionic conformers of Leu-(H2O)n are compared with the experimental result of Leu in aqueous solution. The IR spectrum of zwitterionic Leu- (H2O)3 provides the best description of the experiment. The result demonstrates that the IR spectrum of solute in solution may be simulated by the solute hydrated with an adequate number of water molecules in the gas phase. 展开更多
关键词 Amino acid Hydration effect First principle calculation potential energy surface IR spectrum
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Growth of a Void in a Rubber Rectangular Plate under Uniaxial Extension 被引量:4
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作者 RENJiu-sheng SHANGXin-chun 《Journal of Shanghai University(English Edition)》 CAS 2001年第3期177-182,共6页
The finite deformation and stress analyses for a rectangular plate with a center void and made of rubber with the Yeoh elastic strain energy function under uniaxial extension were studied in this paper. An approximati... The finite deformation and stress analyses for a rectangular plate with a center void and made of rubber with the Yeoh elastic strain energy function under uniaxial extension were studied in this paper. An approximation solution was obtained from the minimum potential energy principle. The numerical results for the growth of the cavitation and stresses along the edge of the cavitation were discussed. In addition, the stress concentration phenomenon was considered. 展开更多
关键词 rubber rectangular plate finite deformation Yeoh strain energy function potential energy principle growth of void
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PRINCIPLE OF STATIONARY MUTUAL POTENTIAL ENERGY AND OPTIMAL DESIGN OF VIBRATING STRUCTURES
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作者 李旭 《Chinese Science Bulletin》 SCIE EI CAS 1989年第13期1081-1085,共5页
The principle of stationary mutual potential energy, which was introduced by Shield and Prager, can be considered as an extension of the principle of minimum potential energy from one-loading system to two-loadlng sys... The principle of stationary mutual potential energy, which was introduced by Shield and Prager, can be considered as an extension of the principle of minimum potential energy from one-loading system to two-loadlng system. By this stationary principle, we can obtain the necessary and sufficient condition of optimality for structural design. 展开更多
关键词 principle of STATIONARY mutual potential energy vibrating structure minimum-weight design ealculus of variation elastic SANDWICH beam
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Growth of Voids in a Hyperelastic Rectangular Plate
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作者 程昌钧 任九生 《Journal of Shanghai University(English Edition)》 CAS 2005年第3期194-200,共7页
The analyses of finite deformation and stress for a hyperelastic rectangular plate with some voids under an uniaxial extension were conducted. The governing differential equations were given from the incompressibility... The analyses of finite deformation and stress for a hyperelastic rectangular plate with some voids under an uniaxial extension were conducted. The governing differential equations were given from the incompressibility condition of the material. The solution was approximately obtained from the minimum potential energy principle. The growth of voids was discussed. One can see that an initial central circular-cylinder void becomes an elliptic-cylinder void, but an initial non-centeral circular-cylinder void becomes an elliptic-like cylinder void and the center of void has a shift. The stress distributions along the edges of voids were given and the phenomenon of stress concentration was observed. The influences of the distribution manner and size of voids, as well as the distance between them on the growth of voids were analyzed. 展开更多
关键词 hyperelastic rectangular plate finite deformation potential energy principle growth of voids stress concentration.
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高速铁路桥梁结构变形与轨面几何形态的空间映射模型研究
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作者 冯青松 陈谣 +3 位作者 李秋义 孙魁 杨舟 张凌 《铁道学报》 EI CAS CSCD 北大核心 2024年第8期132-141,共10页
高速铁路桥梁附加变形会导致轨面几何形态的变化,加剧列车和轨道-桥梁结构之间的动态相互作用,影响桥上行车安全性。以32 m简支梁桥-CRTSⅡ型板式无砟轨道结构为研究对象,将箱梁看作耦合板结构,选取改进傅里叶级数作为结构的试函数,通... 高速铁路桥梁附加变形会导致轨面几何形态的变化,加剧列车和轨道-桥梁结构之间的动态相互作用,影响桥上行车安全性。以32 m简支梁桥-CRTSⅡ型板式无砟轨道结构为研究对象,将箱梁看作耦合板结构,选取改进傅里叶级数作为结构的试函数,通过输入梁体的附加变形值,基于势能驻值原理求解轨道各结构层的垂、横向变形函数,建立桥梁结构变形与轨面几何形态的空间映射模型。研究考虑底板脱空情况下桥梁典型横、竖向组合变形下轨面几何形态的变形规律。研究表明:空间映射模型与有限元模型得到的钢轨变形曲线吻合较好。映射模型经过少量的迭代便可以求出底板脱空的位置、幅值与面积。钢轨在梁体横、竖向组合变形下存在耦合变形效应,梁体横向转角幅值对钢轨垂向变形影响较大,并会导致左右两块底板脱空区域的范围与幅值发生相反变化趋势,进而使底板上方两侧钢轨“上翘”处以及“下凹”处最大变形值发生改变。桥墩垂向沉降值基本不会影响其钢轨横向变形。 展开更多
关键词 高速铁路 桥梁附加变形 轨面几何形态 势能驻值原理 空间映射模型
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一种研究高铁轨面-桥梁横向变形映射关系的精细化解析模型 被引量:1
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作者 聂磊鑫 蒋丽忠 周旺保 《工程力学》 EI CSCD 北大核心 2024年第7期88-98,共11页
强震后的桥墩和支座不可避免会产生一定残余变形,引起钢轨的几何不平顺,直接影响行车安全性和舒适性。该文基于势能驻值原理推导了CRTS-Ⅱ型纵连式无砟轨道横向变形与桥梁结构横向变形之间的映射解析表达式,提出了可考虑层间各构件刚度... 强震后的桥墩和支座不可避免会产生一定残余变形,引起钢轨的几何不平顺,直接影响行车安全性和舒适性。该文基于势能驻值原理推导了CRTS-Ⅱ型纵连式无砟轨道横向变形与桥梁结构横向变形之间的映射解析表达式,提出了可考虑层间各构件刚度贡献的解析映射模型。通过有限元模型和文献解析模型验证了该文解析映射模型,进而基于该模型定量分析了层间构件对钢轨横向映射变形的影响。结果表明:梁体横向错台下的钢轨映射变形呈现明显非对称性,且跟随主梁变形的特性较差;扣件对钢轨映射变形的影响很小;CA砂浆层对梁体错台下钢轨映射变形幅值的影响很大,滑动层次之,而对钢轨映射变形范围的影响则弱于滑动层;剪力齿槽对钢轨映射变形的影响最大,侧向挡块次之;剪切钢筋对钢轨映射变形的影响可以忽略;桥梁抗弯刚度对钢轨映射变形范围有一定影响,而对钢轨映射变形幅值的影响几乎可以忽略。 展开更多
关键词 高速铁路桥梁 无砟轨道 解析模型 势能驻值原理 横向映射变形
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基于势能原理基面力元法的橡胶混凝土损伤分析
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作者 马东翼 应黎坪 +2 位作者 付毓 孙钰程 彭一江 《混凝土》 CAS 北大核心 2024年第9期12-16,22,共6页
以势能原理基面力元的方法为基础,对橡胶混凝土的细观力学性能展开了分析,建立了橡胶混凝土随机圆骨料模型,模拟了橡胶混凝土单轴静态受压的破坏过程,对破坏机理进行了分析,研究了不同橡胶掺量下对橡胶混凝土抗压强度的影响。数值模拟... 以势能原理基面力元的方法为基础,对橡胶混凝土的细观力学性能展开了分析,建立了橡胶混凝土随机圆骨料模型,模拟了橡胶混凝土单轴静态受压的破坏过程,对破坏机理进行了分析,研究了不同橡胶掺量下对橡胶混凝土抗压强度的影响。数值模拟结果表明,橡胶混凝土单轴受压过程中的应力应变变化受骨料随机分布影响较小,并且随着橡胶掺量的提高,抗压强度明显降低。与物理试验对比发现,该细观损伤模型较好地模拟出了橡胶混凝土的抗压强度和开裂过程,为今后分析橡胶混凝土的细观力学性能提供了新的思路。 展开更多
关键词 橡胶混凝土 基面力元法 势能原理 静态受压 橡胶掺量
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基于变形机动分析的薄壁箱梁畸变效应研究
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作者 刘泽翔 张元海 《铁道学报》 EI CAS CSCD 北大核心 2024年第6期173-180,共8页
提出一种通过角点位移分析箱梁畸变效应的理论解析法。基于变形机动分析,以分解的角点位移描述和分析箱梁畸变行为;根据应变假设和闭合箱室满足的翘曲位移连续性条件推导畸变翘曲位移及应力分布模式;根据势能驻值原理,建立以角点位移为... 提出一种通过角点位移分析箱梁畸变效应的理论解析法。基于变形机动分析,以分解的角点位移描述和分析箱梁畸变行为;根据应变假设和闭合箱室满足的翘曲位移连续性条件推导畸变翘曲位移及应力分布模式;根据势能驻值原理,建立以角点位移为未知量的畸变控制微分方程。通过数值算例,验证解析理论和计算方法的正确性。结果表明:按翘曲模式分析的截面翘曲位移沿板宽按直线分布,翘曲正应力的分布与在板元弯曲假设下的应力分布规律相同;考虑泊松比影响后的横向弯矩相比于忽略泊松比时增大未超过0.6%;角点沿垂直顶(底)板方向的畸变位移大于其沿垂直腹板方向的位移分量;腹板与顶板交点处的翘曲正应力和横向弯矩小于腹板与底板交点处的相应值;腹板倾角变化对翘曲正应力和横向弯矩有显著影响,合理减小腹板倾角可一定程度减小翘曲正应力和横向弯矩。 展开更多
关键词 薄壁箱梁 畸变效应 变形机动分析 角点位移 势能驻值原理
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基于最小势能原理的双渐开线齿轮载荷分布研究
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作者 姜宇 樊智敏 +2 位作者 姜春雷 孙旭睿 闵令竹 《机电工程》 CAS 北大核心 2024年第4期559-569,共11页
双渐开线齿轮接触线上的载荷非均匀分布,使得载荷计算困难。采用现有的方法或过于简化导致精度不足,或过于复杂使得计算量大、耗时长,并不适用于双渐开线齿轮载荷分布研究。为此,将双渐开线齿轮接触线等分为若干段,建立了双渐开线齿轮... 双渐开线齿轮接触线上的载荷非均匀分布,使得载荷计算困难。采用现有的方法或过于简化导致精度不足,或过于复杂使得计算量大、耗时长,并不适用于双渐开线齿轮载荷分布研究。为此,将双渐开线齿轮接触线等分为若干段,建立了双渐开线齿轮载荷分布模型,综合有限元法对轮齿载荷分布进行了研究。首先,根据双渐开线齿轮的啮合特点,求解了时变接触线,将每一啮合时刻下的齿轮接触线“分段”;然后,基于最小势能原理,建立了双渐开线齿轮的载荷分布模型,综合有限元法对齿轮轮齿载荷分布进行了研究;最后,对双渐开线齿轮与普通渐开线齿轮的载荷分布进行了对比分析,并研究了输入扭矩、齿宽对双渐开线齿轮轮齿载荷分布的影响。研究结果表明:载荷分布模型与有限元仿真结果之间的误差在10%之内,载荷分布模型合理可靠;双渐开线齿轮沿接触线方向载荷分布不均匀,节线附近载荷值最大;同参数、同工况下的双渐开线齿轮载荷波动幅度小于普通渐开线齿轮;输入扭矩增加,双渐开线齿轮节线附近载荷分布发生突变;齿宽增加,双渐开线齿轮沿接触线载荷分布不均匀程度增加。 展开更多
关键词 渐开线齿轮 齿轮轮齿接触线载荷分布 时变接触线 分段法 最小势能原理 载荷分布模型 输入扭矩 齿宽
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A theoretical model of rigid projectile perforation of concrete slabs using the energy method 被引量:1
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作者 XU XiangZhao MA TianBao WANG ZhiHua 《Science China(Technological Sciences)》 SCIE EI CAS CSCD 2018年第5期699-710,共12页
Projectile perforation of concrete slabs will produce numerous concrete fragments on the rear face of the concrete slabs. These concrete fragments will cause serious secondary damage to the indoor personnel and equipm... Projectile perforation of concrete slabs will produce numerous concrete fragments on the rear face of the concrete slabs. These concrete fragments will cause serious secondary damage to the indoor personnel and equipment of protective structures.Accurately evaluating the damage area of concrete slabs is an important problem. Therefore, a theoretical model of a rigid projectile perforation of concrete slabs is constructed using the energy method in this paper. In this model, a new shear failure method is proposed to calculate the energy consumption of the shear formation by combining with the von-Mises failure criterion and failure strain. Based on the energy conservation and principle of minimum potential energy, explicit equations for the perforation performance are formulated. The theoretical predictions agree well with the experimental results. Furthermore,experiments on a high-speed projectile normal perforation of concrete are carried out to verify the accuracy of the corresponding theoretical prediction. 展开更多
关键词 concrete shear plugging normal perforation principle of minimum potential energy energy conservation
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基于最小势能原理的深基坑吊脚墙变形研究
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作者 何长江 《江西建材》 2024年第2期71-73,共3页
为应对工程中连续吊脚墙变形计算的难题,文中基于最小势能法提出了一种计算地下吊脚连续墙变形的新方法,并对实例中地下吊脚连续墙水平位移的模拟值与实测值进行对比分析,验证其可靠性。该方法引入了坑角影响因数,考虑了坑角对连续墙体... 为应对工程中连续吊脚墙变形计算的难题,文中基于最小势能法提出了一种计算地下吊脚连续墙变形的新方法,并对实例中地下吊脚连续墙水平位移的模拟值与实测值进行对比分析,验证其可靠性。该方法引入了坑角影响因数,考虑了坑角对连续墙体变形的影响。开挖过程中的扰动、卸载与应力重分布等对岩肩部岩体力学性质的影响,会进一步增加连续墙的变形应量。 展开更多
关键词 吊脚墙 最小势能法 变形函数 理论模型
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水波折射的深度研究——高中物理教材中水波折射不准确描述引起的思考
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作者 王金霞 黄绍书 《物理通报》 CAS 2024年第8期132-135,共4页
指出高中物理教材对水波折射概念描述的不准确性及其引起的负面影响,厘清水波折射的概念.从水波由深度不同的一种水域运动到另一种水域过程中水势变化引起传播速度变化的角度剖析水波折射的本质原因,同时根据惠更斯原理对水波折射予以解释.
关键词 水波折射 能量变化 水势 波高 等深线 惠更斯原理
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Quantization of Space in the Presence of a Minimal Length
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作者 王伦舟 龙超云 隆正文 《Communications in Theoretical Physics》 SCIE CAS CSCD 2015年第6期709-714,共6页
In this article, we apply the Generalized Uncertainty Principle (GUP), which is consistent with quantum gravity theories to an elementary particle in a finite potential well, and study the quantum behavior in this s... In this article, we apply the Generalized Uncertainty Principle (GUP), which is consistent with quantum gravity theories to an elementary particle in a finite potential well, and study the quantum behavior in this system. The generalized Hamiltonian contains two additional terms, which are proportional to ap3 (the result of the maximum momentum assumption) and a2p4 (the result of the minimum length assumption), where a - 1/MpIc is the GUP parameter. On the basis of the work by Ali et al., we solve the generaiized Schrodinger equation which is extended to include the a2 correction term, and find that the length L of the finite potentiai well must be quantized. Then a generalization to the double-square-well potential is discussed. The result shows that all the measurable lengths especially the distance between the two potential wells are quantized in units of aolp1 in GUP scenario. 展开更多
关键词 finite potential well minimal length generalized uncertainty principle
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H在Mg(0001)表面吸附、解离和扩散的第一性原理研究 被引量:17
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作者 吴广新 张捷宇 +3 位作者 吴永全 李谦 周国治 包新华 《物理化学学报》 SCIE CAS CSCD 北大核心 2008年第1期55-60,共6页
采用基于密度泛函的第一性原理方法,同时结合Nudged Elastic Band方法,系统研究了H2分子和H原子在Mg(0001)表面的吸附过程.给出了H2分子的解离路径和势垒,结果表明H2分子的吸附过程中仅存在物理吸附;在给出H原子在Mg(0001)表面的吸附势... 采用基于密度泛函的第一性原理方法,同时结合Nudged Elastic Band方法,系统研究了H2分子和H原子在Mg(0001)表面的吸附过程.给出了H2分子的解离路径和势垒,结果表明H2分子的吸附过程中仅存在物理吸附;在给出H原子在Mg(0001)表面的吸附势能面的基础上,进一步研究了H原子在Mg(0001)表面及体内的扩散过程.计算发现,Mg(0001)slab存在表面效应,且对H原子的表面扩散影响较明显.在此基础上,通过比较解离、扩散和放氢环节的激活能数据,为H2分子的解离和氢化物的放氢过程是速控步骤这一结论提供了理论支持. 展开更多
关键词 第一性原理 势能面 吸附能 解离 扩散
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