The local structure of an alternative Pb（Zn1/3Nb2/3）O3-based perovskite ceramic is investigated. The 0.07BaTiO33-0.93Pb（Zn1/3Nb2/3）O3 ceramic is synthesized using a combination of Zn3Nb2O8 B-site precursor and BaT...The local structure of an alternative Pb（Zn1/3Nb2/3）O3-based perovskite ceramic is investigated. The 0.07BaTiO33-0.93Pb（Zn1/3Nb2/3）O3 ceramic is synthesized using a combination of Zn3Nb2O8 B-site precursor and BaTiO33 perovskite phase stabilizer. Then, x-ray absorption spectroscopy and density functional theory are employed to calculate the local structure configuration and formation energy of the prepared samples. Ba2＋ is found to replace Pb2＋ in AA-site with Zn2＋ occupying BB-site in Pb（Zn1/3Nb2/3）O3, while in the neighboring structure, Ti4＋4＋ replaces Nb5＋5＋ in BB-site with Pb2＋2＋ occupying AA-site. With the substitution of BaTiO33 in Pb（Zn1/3Nb2/3）O3, the bond length between Zn2＋ and Pb2＋ is longer than that of the typical perovskite phase of Pb（Zn1/3Nb2/3）O3. This indicates the key role of BaTiO33 in decreasing the steric hindrance of Pb2＋ lone pair, and the mutual interactions between Pb2＋ lone pair and Zn2＋ and the formation energy is seen to decrease. This finding of the formation energy and local structure configuration relationship can further extend a fundamental understanding of the role of BaTiO33 in stabilizing the perovskite phase in PbZn13Nb23O3-based materials, which in turn will lead to an improved preparation technique for desired electrical properties.展开更多
According to the hydraulic calculation principles of the orifice outflow, the discharge capacity of the columnar reversing gate under the partial opening condition was calculated and checked. Using ANSYS, a large fini...According to the hydraulic calculation principles of the orifice outflow, the discharge capacity of the columnar reversing gate under the partial opening condition was calculated and checked. Using ANSYS, a large finite element analysis software, the discharge process was simulated. The distribution rule of the velocities in the gate chamber and downstream channel was obtained. An FEM model of the columnar reversing gate was built, and the natural vibration properties of the gate were analyzed. Based on the Westergaard added mass method, the added mass caused by the fluid-structure coupling motion was taken into account, and the effects of the coupling interaction were discussed. The results show that the size of the small gates meets the demand for discharge capacity, the current in the gate chamber is quite turbulent, the trunnion and arms are obviously impacted by flow, and the effects of water on vibration characteristics are remarkable. The study provides a reference for the design and calculation of gates of the same type.展开更多
A method of reliability analysis based on a direct strength calculation employing the von Mises stress failure criterion is presented here. The short term strain distributions of ship hull structural components are id...A method of reliability analysis based on a direct strength calculation employing the von Mises stress failure criterion is presented here. The short term strain distributions of ship hull structural components are identified through the statistical analysis of the wave-induced strain history and the long term distributions by the weighted summation of the short term strain distributions. The wave-induced long term strain distribution is combined with the still water strain. The extreme strain distribution of the response strain is obtained by statistical analysis of the combined strains. The limit state function of the reliability analysis is based on the von Mises stress failure criterion, including the related uncertainties due to the quality of the material and model uncertainty. The reliability index is calculated using FORM and sensitivity analysis of each variable that has effects on the reliability is also discussed.展开更多
The ethoxycarbonyl isothiocyanate has been investigated by using supersonic jet Fourier transform microwave spectroscopy.Two sets of rotational spectra belonging to conformers TCC(with the backbone of C-C-O-C,C-O-C=O,...The ethoxycarbonyl isothiocyanate has been investigated by using supersonic jet Fourier transform microwave spectroscopy.Two sets of rotational spectra belonging to conformers TCC(with the backbone of C-C-O-C,C-O-C=O,and O-C(=O)-NCS being trans,cis,and cis arranged,respectively)and GCC(gauche,cis,and cis arrangement of the C-C-O-C,C-O-C=O,and O-C(=O)-NCS)have been measured and assigned.The measurements of13C,15N and34S mono-substituted species of the two conformers have also been performed.The comprehensive rotational spectroscopic investigations provide accurate values of rotational constants and14N quadrupole coupling constants,which lead to structural determinations of the two conformers of ethoxycarbonyl isothiocyanate.For conformer TCC,the values of Pcckeep constant upon isotopic substitution,indicating that the heavy atoms of TCC are effectively located in the ab plane.展开更多
A DFT conformational and vibrational analysis of a single molecule of cisplatin (cis-[Pt(NH3)2Cl2]) was performed by means of PW91 functional and LANL08 ECP basis set for the Pt atom. 3-21G and 3-21G* Basis sets were ...A DFT conformational and vibrational analysis of a single molecule of cisplatin (cis-[Pt(NH3)2Cl2]) was performed by means of PW91 functional and LANL08 ECP basis set for the Pt atom. 3-21G and 3-21G* Basis sets were used for the remaining atoms. All the initially chosen conformations were found to converge to the global minimum conformation of C2v symmetry with H atoms lying in the coordination plane and pointing to the Cl atoms. The computational results were compared with the newest experimental structural data and with the vibrational spectroscopic data for cisplatin, obtained by other workers. The chosen level of theory was found to describe satisfactory the molecular structure (r. m. s. of the relative deviations ≤ 6%) and the harmonic vibrational frequencies (r. m. s. of the relative deviations ≤ 5%) of cisplatin.展开更多
A novel one-dimensional chain complex [Zn(dafo)2(H2O)2](NO3)2 was obtained when we tried synthesizing a mixed ligand supramolecular compound of Zinc(II) with dafo and o-phthalic acid. Its structure was determined by ...A novel one-dimensional chain complex [Zn(dafo)2(H2O)2](NO3)2 was obtained when we tried synthesizing a mixed ligand supramolecular compound of Zinc(II) with dafo and o-phthalic acid. Its structure was determined by single-crystal X-ray diffraction analysis. The crystal belongs to triclinic system, P-1 space group. The crystallo- graphic data: a=0.6989(4) nm, b=0.8281(5) nm, c=1.0231(5) nm, α=94.934(5)°, β=91.366(7)°, γ=99.820(7)°, V=0.5809(5) nm3, Z=1, F(000)=300, Mr=589.78, Dc=1.686 g/cm3, μ(Mo Kα)=1.130 mm-1, R1=0.0521, wR2 =0.1096. The analysis of the crystal structure indicates that the compound has a one-dimensional chain structure which is formed by hydrogen bonds. The constitutes of the title complex were proved by elemental analysis, IR spectra and thermal analysis. On the basis of the experimentation, the complex was calculated by DFT-B3LYP/LANL2DZ in Gaussian-98w also.展开更多
A number of critical problems of topology optimization concerning the thermostructural coupling field axe studied at length. The governing equations and topology optimization model for the thermal-structural coupling ...A number of critical problems of topology optimization concerning the thermostructural coupling field axe studied at length. The governing equations and topology optimization model for the thermal-structural coupling field axe derived, with an adjoint method for sensitivity analysis of the thermo-structural coupling field proposed. The optimization algorithm for coupling field topology optimization is investigated and a flowchart of coupling field topology optimization presented. The theory and algorithms axe implemented and verified by two numerical examples.展开更多
在装配整体式剪力墙结构中,由于套筒灌浆连接的质量具有一定的随机性,势必影响结构的竖向连接性能和结构抗震性能。根据不同缺陷程度的套筒灌浆拉拔试验,建立了一套等效套筒灌浆缺陷连接承载力模型,并基于某实际工程结构,建立了装配整...在装配整体式剪力墙结构中,由于套筒灌浆连接的质量具有一定的随机性,势必影响结构的竖向连接性能和结构抗震性能。根据不同缺陷程度的套筒灌浆拉拔试验,建立了一套等效套筒灌浆缺陷连接承载力模型,并基于某实际工程结构,建立了装配整体式剪力墙结构有限元模型。通过考虑灌浆缺陷的随机性,赋予连接接头相应缺陷程度的力学连接性能,来反映套筒灌浆中可能存在的缺陷。通过非线性有限元分析并结合概率密度演化方法(probability density evolution method,PDEM)进行了结构随机非线性反应分析和可靠度评估。结果表明:在动力作用下,结构非线性与随机性具有明显的耦合效应;缺陷的随机性会随着时间的推移,逐渐放大对结构响应的影响;在不同的安全域内,结构的整体可靠度将存在较大的差异。展开更多
This paper delves into the critical aspects of sheet pile walls in civil engineering, highlighting their versatility in soil protection, retention, and waterproofing, all while emphasizing sustainability and efficient...This paper delves into the critical aspects of sheet pile walls in civil engineering, highlighting their versatility in soil protection, retention, and waterproofing, all while emphasizing sustainability and efficient construction practices. The paper explores two fundamental approaches to sheet pile design: limit equilibrium methods and numerical techniques, with a particular focus on finite element analysis. Utilizing the robust PLAXIS 2016 calculation code based on the finite element method and employing a simplified elastoplastic model (Mohr-Coulomb), this study meticulously models the interaction between sheet pile walls and surrounding soil. The research offers valuable insights into settlement and deformation patterns that adjacent buildings may experience during various construction phases. The central objective of this paper is to present the study’s findings and recommend potential mitigation measures for settlement effects on nearby structures. By unraveling the intricate interplay between sheet pile wall construction and neighboring buildings, the paper equips engineers and practitioners to make informed decisions that ensure the safety and integrity of the built environment. In the context of the Cotonou East Corniche development, the study addresses the limitations of existing software, such as RIDO, in predicting settlements and deformations affecting nearby buildings due to the substantial load supported by sheet pile walls. This information gap necessitates a comprehensive study to assess potential impacts on adjacent structures and propose suitable mitigation measures. The research underscores the intricate dynamics between sheet pile wall construction and its influence on the local environment. It emphasizes the critical importance of proactive engineering and vigilant monitoring in managing and mitigating potential hazards to nearby buildings. To mitigate these risks, the paper recommends measures such as deep foundations, ground improvement techniques, and retrofitting. The findings presented in this study contribute significantly to the field of civil engineering and offer invaluable insights into the multifaceted dynamics of construction-induced settlement. The study underscores the importance of continuous evaluation and coordination between construction teams and building owners to effectively manage the impacts of sheet pile wall construction on adjacent structures.展开更多
基金Supported by the Thailand Research Fund under Grant No TRG5880097
文摘The local structure of an alternative Pb（Zn1/3Nb2/3）O3-based perovskite ceramic is investigated. The 0.07BaTiO33-0.93Pb（Zn1/3Nb2/3）O3 ceramic is synthesized using a combination of Zn3Nb2O8 B-site precursor and BaTiO33 perovskite phase stabilizer. Then, x-ray absorption spectroscopy and density functional theory are employed to calculate the local structure configuration and formation energy of the prepared samples. Ba2＋ is found to replace Pb2＋ in AA-site with Zn2＋ occupying BB-site in Pb（Zn1/3Nb2/3）O3, while in the neighboring structure, Ti4＋4＋ replaces Nb5＋5＋ in BB-site with Pb2＋2＋ occupying AA-site. With the substitution of BaTiO33 in Pb（Zn1/3Nb2/3）O3, the bond length between Zn2＋ and Pb2＋ is longer than that of the typical perovskite phase of Pb（Zn1/3Nb2/3）O3. This indicates the key role of BaTiO33 in decreasing the steric hindrance of Pb2＋ lone pair, and the mutual interactions between Pb2＋ lone pair and Zn2＋ and the formation energy is seen to decrease. This finding of the formation energy and local structure configuration relationship can further extend a fundamental understanding of the role of BaTiO33 in stabilizing the perovskite phase in PbZn13Nb23O3-based materials, which in turn will lead to an improved preparation technique for desired electrical properties.
文摘According to the hydraulic calculation principles of the orifice outflow, the discharge capacity of the columnar reversing gate under the partial opening condition was calculated and checked. Using ANSYS, a large finite element analysis software, the discharge process was simulated. The distribution rule of the velocities in the gate chamber and downstream channel was obtained. An FEM model of the columnar reversing gate was built, and the natural vibration properties of the gate were analyzed. Based on the Westergaard added mass method, the added mass caused by the fluid-structure coupling motion was taken into account, and the effects of the coupling interaction were discussed. The results show that the size of the small gates meets the demand for discharge capacity, the current in the gate chamber is quite turbulent, the trunnion and arms are obviously impacted by flow, and the effects of water on vibration characteristics are remarkable. The study provides a reference for the design and calculation of gates of the same type.
文摘A method of reliability analysis based on a direct strength calculation employing the von Mises stress failure criterion is presented here. The short term strain distributions of ship hull structural components are identified through the statistical analysis of the wave-induced strain history and the long term distributions by the weighted summation of the short term strain distributions. The wave-induced long term strain distribution is combined with the still water strain. The extreme strain distribution of the response strain is obtained by statistical analysis of the combined strains. The limit state function of the reliability analysis is based on the von Mises stress failure criterion, including the related uncertainties due to the quality of the material and model uncertainty. The reliability index is calculated using FORM and sensitivity analysis of each variable that has effects on the reliability is also discussed.
基金The support from the National Natural Science Foundation of China(No.22273009)Chongqing University。
文摘The ethoxycarbonyl isothiocyanate has been investigated by using supersonic jet Fourier transform microwave spectroscopy.Two sets of rotational spectra belonging to conformers TCC(with the backbone of C-C-O-C,C-O-C=O,and O-C(=O)-NCS being trans,cis,and cis arranged,respectively)and GCC(gauche,cis,and cis arrangement of the C-C-O-C,C-O-C=O,and O-C(=O)-NCS)have been measured and assigned.The measurements of13C,15N and34S mono-substituted species of the two conformers have also been performed.The comprehensive rotational spectroscopic investigations provide accurate values of rotational constants and14N quadrupole coupling constants,which lead to structural determinations of the two conformers of ethoxycarbonyl isothiocyanate.For conformer TCC,the values of Pcckeep constant upon isotopic substitution,indicating that the heavy atoms of TCC are effectively located in the ab plane.
文摘A DFT conformational and vibrational analysis of a single molecule of cisplatin (cis-[Pt(NH3)2Cl2]) was performed by means of PW91 functional and LANL08 ECP basis set for the Pt atom. 3-21G and 3-21G* Basis sets were used for the remaining atoms. All the initially chosen conformations were found to converge to the global minimum conformation of C2v symmetry with H atoms lying in the coordination plane and pointing to the Cl atoms. The computational results were compared with the newest experimental structural data and with the vibrational spectroscopic data for cisplatin, obtained by other workers. The chosen level of theory was found to describe satisfactory the molecular structure (r. m. s. of the relative deviations ≤ 6%) and the harmonic vibrational frequencies (r. m. s. of the relative deviations ≤ 5%) of cisplatin.
基金Project supported by the Major State Basic Research Development Program (No. 2003CB214606) the National Natural Science Foundation ofChina (No. 20371039) and the Key Laboratory Research and Establish Program of Shaanxi Education Section (No. 03JS006)
文摘A novel one-dimensional chain complex [Zn(dafo)2(H2O)2](NO3)2 was obtained when we tried synthesizing a mixed ligand supramolecular compound of Zinc(II) with dafo and o-phthalic acid. Its structure was determined by single-crystal X-ray diffraction analysis. The crystal belongs to triclinic system, P-1 space group. The crystallo- graphic data: a=0.6989(4) nm, b=0.8281(5) nm, c=1.0231(5) nm, α=94.934(5)°, β=91.366(7)°, γ=99.820(7)°, V=0.5809(5) nm3, Z=1, F(000)=300, Mr=589.78, Dc=1.686 g/cm3, μ(Mo Kα)=1.130 mm-1, R1=0.0521, wR2 =0.1096. The analysis of the crystal structure indicates that the compound has a one-dimensional chain structure which is formed by hydrogen bonds. The constitutes of the title complex were proved by elemental analysis, IR spectra and thermal analysis. On the basis of the experimentation, the complex was calculated by DFT-B3LYP/LANL2DZ in Gaussian-98w also.
基金Project supported by the National Natural Postdoctor Scientific Foundation (No.2005037347)973 Project of China (No.2003CB716207).
文摘A number of critical problems of topology optimization concerning the thermostructural coupling field axe studied at length. The governing equations and topology optimization model for the thermal-structural coupling field axe derived, with an adjoint method for sensitivity analysis of the thermo-structural coupling field proposed. The optimization algorithm for coupling field topology optimization is investigated and a flowchart of coupling field topology optimization presented. The theory and algorithms axe implemented and verified by two numerical examples.
文摘在装配整体式剪力墙结构中,由于套筒灌浆连接的质量具有一定的随机性,势必影响结构的竖向连接性能和结构抗震性能。根据不同缺陷程度的套筒灌浆拉拔试验,建立了一套等效套筒灌浆缺陷连接承载力模型,并基于某实际工程结构,建立了装配整体式剪力墙结构有限元模型。通过考虑灌浆缺陷的随机性,赋予连接接头相应缺陷程度的力学连接性能,来反映套筒灌浆中可能存在的缺陷。通过非线性有限元分析并结合概率密度演化方法(probability density evolution method,PDEM)进行了结构随机非线性反应分析和可靠度评估。结果表明:在动力作用下,结构非线性与随机性具有明显的耦合效应;缺陷的随机性会随着时间的推移,逐渐放大对结构响应的影响;在不同的安全域内,结构的整体可靠度将存在较大的差异。
文摘This paper delves into the critical aspects of sheet pile walls in civil engineering, highlighting their versatility in soil protection, retention, and waterproofing, all while emphasizing sustainability and efficient construction practices. The paper explores two fundamental approaches to sheet pile design: limit equilibrium methods and numerical techniques, with a particular focus on finite element analysis. Utilizing the robust PLAXIS 2016 calculation code based on the finite element method and employing a simplified elastoplastic model (Mohr-Coulomb), this study meticulously models the interaction between sheet pile walls and surrounding soil. The research offers valuable insights into settlement and deformation patterns that adjacent buildings may experience during various construction phases. The central objective of this paper is to present the study’s findings and recommend potential mitigation measures for settlement effects on nearby structures. By unraveling the intricate interplay between sheet pile wall construction and neighboring buildings, the paper equips engineers and practitioners to make informed decisions that ensure the safety and integrity of the built environment. In the context of the Cotonou East Corniche development, the study addresses the limitations of existing software, such as RIDO, in predicting settlements and deformations affecting nearby buildings due to the substantial load supported by sheet pile walls. This information gap necessitates a comprehensive study to assess potential impacts on adjacent structures and propose suitable mitigation measures. The research underscores the intricate dynamics between sheet pile wall construction and its influence on the local environment. It emphasizes the critical importance of proactive engineering and vigilant monitoring in managing and mitigating potential hazards to nearby buildings. To mitigate these risks, the paper recommends measures such as deep foundations, ground improvement techniques, and retrofitting. The findings presented in this study contribute significantly to the field of civil engineering and offer invaluable insights into the multifaceted dynamics of construction-induced settlement. The study underscores the importance of continuous evaluation and coordination between construction teams and building owners to effectively manage the impacts of sheet pile wall construction on adjacent structures.
