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A computational toolbox for molecular property prediction based on quantum mechanics and quantitative

《化学科学与工程前沿（英文）》 2022年第16卷第2期页码 152-167 doi: 10.1007/s11705-021-2060-z

摘要： Chemical industry is always seeking opportunities to efficiently and economically convert raw materials to commodity chemicals and higher value-added chemical-based products. The life cycles of chemical products involve the procedures of conceptual product designs, experimental investigations, sustainable manufactures through appropriate chemical processes and waste disposals. During these periods, one of the most important keys is the molecular property prediction models associating molecular structures with product properties. In this paper, a framework combining quantum mechanics and quantitative structure-property relationship is established for fast molecular property predictions, such as activity coefficient, and so forth. The workflow of framework consists of three steps. In the first step, a database is created for collections of basic molecular information; in the second step, quantum mechanics-based calculations are performed to predict quantum mechanics-based/derived molecular properties (pseudo experimental data), which are stored in a database and further provided for the developments of quantitative structure-property relationship methods for fast predictions of properties in the third step. The whole framework has been carried out within a molecular property prediction toolbox. Two case studies highlighting different aspects of the toolbox involving the predictions of heats of reaction and solid-liquid phase equilibriums are presented.

关键词： molecular property quantum mechanics quantitative structure-property relationship heat of reaction solid-liquid phase equilibrium

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Computational methods for fracture in rock: a review and recent advances

Ali JENABIDEHKORDI

《结构与土木工程前沿（英文）》 2019年第13卷第2期页码 273-287 doi: 10.1007/s11709-018-0459-5

摘要： We present an overview of the most popular state-of-the-art computational methods available for modelling fracture in rock. The summarized numerical methods can be classified into three categories: Continuum Based Methods, Discrete Crack Approaches, and Block-Based Methods. We will not only provide an extensive review of those methods which can be found elsewhere but particularly address their potential in modelling fracture in rock mechanics and geotechnical engineering. In this context, we will discuss their key applications, assumptions, and limitations. Furthermore, we also address ‘general’ difficulties that may arise for simulating fracture in rock and fractured rock. This review will conclude with some final remarks and future challenges.

关键词： numerical modelling method development rock mechanics fractured rock rock fracturing

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Particle swarm optimization model to predict scour depth around a bridge pier

Shahaboddin SHAMSHIRBAND, Amir MOSAVI, Timon RABCZUK

《结构与土木工程前沿（英文）》 2020年第14卷第4期页码 855-866 doi: 10.1007/s11709-020-0619-2

摘要： Scour depth around bridge piers plays a vital role in the safety and stability of the bridges. The former approaches used in the prediction of scour depth are based on regression models or black box models in which the first one lacks enough accuracy while the later one does not provide a clear mathematical expression to easily employ it for other situations or cases. Therefore, this paper aims to develop new equations using particle swarm optimization as a metaheuristic approach to predict scour depth around bridge piers. To improve the efficiency of the proposed model, individual equations are derived for laboratory and field data. Moreover, sensitivity analysis is conducted to achieve the most effective parameters in the estimation of scour depth for both experimental and filed data sets. Comparing the results of the proposed model with those of existing regression-based equations reveal the superiority of the proposed method in terms of accuracy and uncertainty. Moreover, the ratio of pier width to flow depth and ratio of 50 (mean particle diameter) to flow depth for the laboratory and field data were recognized as the most effective parameters, respectively. The derived equations can be used as a suitable proxy to estimate scour depth in both experimental and prototype scales.

关键词： scour depth bridge design and construction particle swarm optimization computational mechanics artificial intelligence bridge pier

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The smoothed finite element method (S-FEM): A framework for the design of numerical models for desired solutions

Gui-Rong Liu

《结构与土木工程前沿（英文）》 2019年第13卷第2期页码 456-477 doi: 10.1007/s11709-019-0519-5

摘要：

The smoothed finite element method (S-FEM) was originated by G R Liu by combining some meshfree techniques with the well-established standard finite element method (FEM). It has a family of models carefully designed with innovative types of smoothing domains. These models are found having a number of important and theoretically profound properties. This article first provides a concise and easy-to-follow presentation of key formulations used in the S-FEM. A number of important properties and unique features of S-FEM models are discussed in detail, including 1) theoretically proven softening effects; 2) upper-bound solutions; 3) accurate solutions and higher convergence rates; 4) insensitivity to mesh distortion; 5) Jacobian-free; 6) volumetric-locking-free; and most importantly 7) working well with triangular and tetrahedral meshes that can be automatically generated. The S-FEM is thus ideal for automation in computations and adaptive analyses, and hence has profound impact on AI-assisted modeling and simulation. Most importantly, one can now purposely design an S-FEM model to obtain solutions with special properties as wish, meaning that S-FEM offers a framework for design numerical models with desired properties. This novel concept of numerical model on-demand may drastically change the landscape of modeling and simulation. Future directions of research are also provided.

关键词： computational method finite element method smoothed finite element method strain smoothing technique smoothing domain weakened weak form solid mechanics softening effect upper bound solution

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Progressive failure analysis of notched composite plate by utilizing macro mechanics approach

《结构与土木工程前沿（英文）》 2021年第15卷第3期页码 623-642 doi: 10.1007/s11709-021-0726-8

摘要： In this study, gradual and sudden reduction methods were combined to simulate a progressive failure in notched composite plates using a macro mechanics approach. Using the presented method, a progressive failure is simulated based on a linear softening law prior to a catastrophic failure, and thereafter, sudden reduction methods are employed for modeling a progressive failure. This combination method significantly reduces the computational cost and is also capable of simultaneously predicting the first and last ply failures (LPFs) in composite plates. The proposed method is intended to predict the first ply failure (FPF), LPF, and dominant failure modes of carbon/epoxy and glass/epoxy notched composite plates. In addition, the effects of mechanical properties and different stacking sequences on the propagation of damage in notched composite plates were studied. The results of the presented method were compared with experimental data previously reported in the literature. By comparing the numerical and experimental data, it is revealed that the proposed method can accurately simulate the failure propagation in notched composite plates at a low computational cost.

关键词： progressive failure notched composite plate Hashin failure criterion macro mechanics approach finite element method

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航空航天技术与力学

陈士橹

《中国工程科学》 2003年第5卷第3期页码 25-26

摘要：

文章论述了航空航天技术发展与力学学科发展的依存关系，讨论了力学学科间的交叉及交叉学科的产生，重点介绍了飞行力学与空气动力学、结构力学、一般力学、自动控制等学科间的关系，进而讨论了飞行力学的分支——弹性飞行器动力学。

关键词：空气动力学结构力学一般力学自动控制飞行力学弹性飞行器动力学

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Creep life assessment of aero-engine recuperator based on continuum damage mechanics approach

《机械工程前沿（英文）》 2022年第17卷第4期 doi: 10.1007/s11465-022-0702-6

摘要： The creep life of an aeroengine recuperator is investigated in terms of continuum damage mechanics by using finite element simulations. The effects of the manifold wall thickness and creep properties of brazing filler metal on the operating life of the recuperator are analyzed. Results show that the crack initiates from the brazing filler metal located on the outer surface of the manifold with the wall thickness of 2 mm and propagates throughout the whole region of the brazing filler metal when the creep time reaches 34900 h. The creep life of the recuperator meets the requirement of 40000 h continuous operation when the wall thickness increases to 3.5 mm, but its total weight increases by 15%. Decreasing the minimum creep strain rate with the enhancement of the creep strength of the brazing filler metal presents an obvious effect on the creep life of the recuperator. At the same stress level, the creep rupture time of the recuperator is enhanced by 13 times if the mismatch between the minimum creep rate of the filler and base metal is reduced by 20%.

关键词： creep life assessment brazed joint continuum damage mechanics aeroengine recuperator

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Study of the mechanics of progressive collapse of FPB isolated beam-pier substructures

Jingcai ZHANG; Yong DING; Xinchun GUAN

《结构与土木工程前沿（英文）》 2022年第16卷第6期页码 718-728 doi: 10.1007/s11709-022-0815-3

摘要： The horizontal stiffness of the isolated layer is reduced substantially by a friction pendulum bearing (FPB) toprotectthe structure from potential damages caused by earthquakes. However, horizontal stiffness is essential to progressive collapse resistance of structures. This paper presents a simplified model to assess the progressive collapse response of beam-pier substructure isolated by FPB. Progressive collapse resistance by flexural action of the beam and additional resistance owing to the horizontal restraining force was achieved. The influences of the equivalent radius and friction coefficient of the FPB, the applied axial force on the FPB, and span-depth ratio of the beam on the additional resistance were investigated. Simulations were conducted to verify the proposed model. The results show that progressive collapse resistance provided by horizontal restraining can be reduced as large as 46% and 88% during compressive arching action (CAA) and catenary action (CA), respectively. The equivalent radius of the FPB shows limited effect on the progressive collapse response of FPB isolated structures, but friction coefficient and applied axial force, as well as depth ratio of the beam, show significant influences on the additional progressive collapse resistance capacity. Finite element method (FEM) results are in good agreement with the result obtained by the proposed method.

关键词： friction pendulum bearing progressive collapse horizontal stiffness compressive arching action catenary action

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Advances in structural mechanics of Chinese ancient architectures

YU Maohong, ODA Yoshiya, FANG Dongping, ZHAO Junhai

《结构与土木工程前沿（英文）》 2008年第2卷第1期页码 1-25 doi: 10.1007/s11709-008-0002-1

摘要： Chinese ancient architectures are valuable heritage of ancient culture of China. Many historical building have been preserved up to now. The researches on the structural mechanics of ancient architectures show the different aspects of structure and mechanics. Systematical studies on the structural mechanics of ancient architectures have been carried out at Xi’an Jiaotong University since 1982. It is related with the need of repair of some national preservation relics in Xi’an. These studies include: 1) Ancient wooden structures including three national preservation relics Arrow Tower at North City Gate, City Tower at East City Gate, and Baogao Temple in Ningbao, Zhejiang province. 2) Ancient tall masonry building, the Big Goose Pagoda and Small Goose Pagoda in Xi’an. 3) Mechanical characteristics of ancient soil under foundation and city wall; the influence of caves in and under the ancient City Wall on the stability of the wall. 4) The typical Chinese ancient building at the center of city: the Bell Tower and Drum tower. 5) The behavior of Dou-Gong and Joggle joint of Chinese ancient wooden structure. 6) The mechanical behavior of ancient soils under complex stress state. A new systematical strength theory, the unified strength theory, is used to analyze the stability of ancient city wall in Xi’an and foundation of tall pagoda built in Tang dynasty. These researches also concern differential settlements of Arrow Tower and resistance to earthquake of these historical architecture heritages. Some other studies are also introduced. This paper gives a summary of these researches. Preservation and research are nowadays an essential requirement for the famous monuments, buildings, towers and others. Our society is more and more conscious of this necessity, which involves increasing activities of restoration, and then sometimes also of repair, mechanical strengthening and seismic retrofitting. Many historical buildings have in fact problems of structural strength and stability; the need for further studies on structural mechanics and materials is definitely growing.

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广义塑性力学及其运用

郑颖人,孔亮

《中国工程科学》 2005年第7卷第11期页码 21-36

摘要：

分析了经典塑性力学用于岩土类材料的问题，它采用了3个不符合岩土材料变形机制的假设。从固体力学原理直接导出广义塑性位势理论，将经典塑性力学改造为更一般的塑性力学——广义塑性力学。广义塑性力学采用了塑性力学中的分量理论，能反映应力路径转折的影响，并避免了采用正交流动法则所引起的过大剪胀等不合理现象，也不会产生当前非关联流动法则中任意假定塑性势面引起的误差。给出了广义塑性力学的屈服面理论、硬化定律和应力-应变关系，并建立了考虑应力主轴旋转的广义塑性位势理论。屈服条件是状态参数，也是试验参数，只能由试验给出。应用表明，广义塑性力学可作为岩土材料的建模理论，还可应用于诸如极限分析等土力学的诸多领域，具有广阔的应用前景。

关键词：岩土塑性力学广义塑性力学塑性势屈服面本构模型

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Challenges of high dam construction to computational mechanics

ZHANG Chuhan

《结构与土木工程前沿（英文）》 2007年第1卷第1期页码 12-33 doi: 10.1007/s11709-007-0002-6

摘要： The current situations and growing prospects of China s hydro-power development and high dam construction are reviewed, giving emphasis to key issues for safety evaluation of large dams and hydro-power plants, especially those associated with application of state-of-the-art computational mechanics. These include but are not limited to: stress and stability analysis of dam foundations under external loads; earthquake behavior of dam-foundation-reservoir systems, mechanical properties of mass concrete for dams, high velocity flow and energy dissipation for high dams, scientific and technical problems of hydro-power plants and underground structures, and newly developed types of dam-Roll Com pacted Concrete (RCC) dams and Concrete Face Rock-fill (CFR) dams. Some examples demonstrating successful utilizations of computational mechanics in high dam engineering are given, including seismic nonlinear analysis for arch dam foundations, nonlinear fracture analysis of arch dams under reservoir loads, and failure analysis of arch dam-foundations. To make more use of the computational mechanics in high dam engineering, it is pointed out that much research including different computational methods, numerical models and solution schemes, and verifications through experimental tests and filed measurements is necessary in the future.

关键词： reservoir engineering hydro-power development state-of-the-art computational earthquake

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钱学森与力学

谈庆明

《中国工程科学》 2001年第3卷第10期页码 1-6

摘要：

介绍了钱学森先生在近代力学和技术科学发展中的贡献，特别是介绍了他为实现超声速飞行和火箭技术在一系列关键问题上所做的贡献。在研究过程中他不断开创出工程控制论、物理力学和喷气推进学等新的技术科学，从而促进了航空航天技术的飞跃发展。我们要学习体现在他身上的超前意识和务实精神，学习、理解并大力开展他所倡导的技术科学的研究工作。

关键词：钱学森力学技术科学

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Analysis of actuating mechanics characteristics for a flexible miniature robot system

YU Lianzhi, YAN Guozheng, MA Guanying, ZAN Peng

《机械工程前沿（英文）》 2008年第3卷第1期页码 66-70 doi: 10.1007/s11465-008-0006-5

摘要： Based on the inchworm movement, a miniature endoscope inspection robot system with a flexible structure is designed. The system is actuated by a pneumatic rubber actuator with three degrees of freedom, and it holds its position by air chambers. The actuating mechanics characteristics of the robot are analyzed. An electro-pneumatic pressure system is designed to control the motion of the robot. Results of the calculation and experiments are consistent, and the robot system can move smoothly in a soft tube.

关键词： calculation consistent endoscope inspection electro-pneumatic miniature endoscope

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Investigation of carbon dioxide photoreduction process in a laboratory-scale photoreactor by computational

《化学科学与工程前沿（英文）》 2022年第16卷第7期页码 1149-1163 doi: 10.1007/s11705-021-2096-0

摘要： The production of solar fuels via the photoreduction of carbon dioxide to methane by titanium oxide is a promising process to control greenhouse gas emissions and provide alternative renewable fuels. Although several reaction mechanisms have been proposed, the detailed steps are still ambiguous, and the limiting factors are not well defined. To improve our understanding of the mechanisms of carbon dioxide photoreduction, a multiphysics model was developed using COMSOL. The novelty of this work is the computational fluid dynamic model combined with the novel carbon dioxide photoreduction intrinsic reaction kinetic model, which was built based on three-steps, namely gas adsorption, surface reactions and desorption, while the ultraviolet light intensity distribution was simulated by the Gaussian distribution model and Beer-Lambert model. The carbon dioxide photoreduction process conducted in a laboratory-scale reactor under different carbon dioxide and water moisture partial pressures was then modeled based on the intrinsic kinetic model. It was found that the simulation results for methane, carbon monoxide and hydrogen yield match the experiments in the concentration range of 10⁻⁴ mol·m^–3 at the low carbon dioxide and water moisture partial pressure. Finally, the factors of adsorption site concentration, adsorption equilibrium constant, ultraviolet light intensity and temperature were evaluated.

关键词： carbon dioxide photoreduction computational fluid dynamic simulation kinetic model Langmuir adsorption