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Synergistic optimization framework for the process synthesis and design of biorefineries

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 251-273 doi: 10.1007/s11705-021-2071-9

摘要： The conceptual process design of novel bioprocesses in biorefinery setups is an important task, which remains yet challenging due to several limitations. We propose a novel framework incorporating superstructure optimization and simulation-based optimization synergistically. In this context, several approaches for superstructure optimization based on different surrogate models can be deployed. By means of a case study, the framework is introduced and validated, and the different superstructure optimization approaches are benchmarked. The results indicate that even though surrogate-based optimization approaches alleviate the underlying computational issues, there remains a potential issue regarding their validation. The development of appropriate surrogate models, comprising the selection of surrogate type, sampling type, and size for training and cross-validation sets, are essential factors. Regarding this aspect, satisfactory validation metrics do not ensure a successful outcome from its embedded use in an optimization problem. Furthermore, the framework’s synergistic effects by sequentially performing superstructure optimization to determine candidate process topologies and simulation-based optimization to consolidate the process design under uncertainty offer an alternative and promising approach. These findings invite for a critical assessment of surrogate-based optimization approaches and point out the necessity of benchmarking to ensure consistency and quality of optimized solutions.

关键词： biotechnology     surrogate modelling     superstructure optimization     simulation-based optimization     process design    

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Design and synthesis of ZnCoO/CdS for substantially improved photocatalytic hydrogen production

《化学科学与工程前沿（英文）》 2023年 第17卷 第5期   页码 606-616 doi: 10.1007/s11705-022-2233-4

摘要： In this study, the hydrogen evolution performance of CdS nanorods is improved using ZnCo2O4. ZnCo2O4 nanospheres are synthesized using the hydrothermal and calcination methods, and CdS nanorods are synthesized using the solvothermal method. From the perspective of morphology, numerous CdS nanorods are anchored on the ZnCo2O4 microspheres. According to the experimental results of photocatalytic hydrogen evolution, the final hydrogen evolution capacity of 7417.5 μmol∙g–1∙h–1 is slightly more than two times that of the single CdS, which proves the feasibility of our study. Through various characterization methods, it is proved that the composite sample has suitable optoelectronic properties. In addition, ZnCo2O4 itself exhibits good conductivity and low impedance, which shortens the charge-transfer path. Overall, the introduction of ZnCo2O4 expands the adsorption range of light and improves the performance of photocatalytic hydrogen evolution. This design can provide reference for developing high-efficiency photocatalysts.

关键词： ZnCo2O4 nanosphere     CdS nanorods     photocatalytic hydrogen evolution    

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Dimensional synthesis of a novel 5-DOF reconfigurable hybrid perfusion manipulator for large-scale spherical

Hui YANG, Hairong FANG, Yuefa FANG, Xiangyun LI

《机械工程前沿（英文）》 2021年 第16卷 第1期   页码 46-60 doi: 10.1007/s11465-020-0606-2

摘要： A novel hybrid perfusion manipulator (HPM) with five degrees of freedom (DOFs) is introduced by combining the 5PUS-PRPU (P, R, U and S represent prismatic, revolute, universal and spherical joint, respectively) parallel mechanism with the 5PRR reconfigurable base to enhance the perfusion efficiency of the large-scale spherical honeycomb thermal protection layer. This study mainly presents the dimensional synthesis of the proposed HPM. First, the inverse kinematics, including the analytic expression of the rotation angles of the U joint in the PUS limb, is obtained, and mobility analysis is conducted based on screw theory. The Jacobian matrix of 5PUS-PRPU is also determined with screw theory and used for the establishment of the objective function. Second, a global and comprehensive objective function (GCOF) is proposed to represent the Jacobian matrix’s condition number. With the genetic algorithm, dimensional synthesis is conducted by minimizing GCOF subject to the given variable constraints. The values of the designed variables corresponding to different configurations of the reconfigurable base are then obtained. Lastly, the optimal structure parameters of the proposed 5-DOF HPM are determined. Results show that the HPM with the optimized parameters has an enlarged orientation workspace, and the maximum angle of the reconfigurable base is decreased, which is conducive to improving the overall stiffness of HPM.

关键词： 5-DOF hybrid manipulator     reconfigurable base     large workspace     dimensional synthesis     optimal design    

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Structural synthesis of ancient Chinese foot-operated silk-reeling mechanism

Kuohung HSIAO, Yuhsun CHEN, Hongsen YAN,

《机械工程前沿（英文）》 2010年 第5卷 第3期   页码 279-288 doi: 10.1007/s11465-010-0101-2

摘要： This work synthesizes the structures of the foot-operated silk-reeling mechanism, which was vaguely depicted in many literatures in ancient China. Based on the analysis of the mechanism, the structural characteristics and design constraints of the mechanism with indeterminate links and joints are concluded. Then, according to the concepts of generalization and specialization subject to the concluded design constraints, all feasible structures of the mechanism that met the technological standards of the subject’s time period are reconstructed. This reconstruction process provides a logical foundation to better understanding, clarification, and suggestions for the issue of ancient mechanical drawings with indeterminate links and joints.

关键词： silk-reeling mechanism     structure of mechanism     reconstruction design     history of machinery    

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Process synthesis with simultaneous consideration of inherent safety-inherent risk footprint

Andreja Nemet, Jiří J. Klemeš, Zdravko Kravanja

《化学科学与工程前沿（英文）》 2018年 第12卷 第4期   页码 745-762 doi: 10.1007/s11705-018-1779-7

摘要：

Process plants should be designed to be economically viable and environmentally friendly, while also being operable and maintainable during process implementation. The safety of processes is among the most important considerations in obtaining results that are more acceptably realistic, as it is linked to the availability and reliability of the process. Inherent safety can effectively be enhanced in the early stages of the design, when the main decisions on process design are made. The aim of this study is to enhance and select the appropriate risk assessment method and to incorporate it into process synthesis, using a mathematical programming approach. A mixed-integer, nonlinear programming (MINLP) model was used for the synthesis of a methanol production process, considering risk assessment during the synthesis. Risk assessment is performed simultaneously with the MINLP process synthesis, where the risk is determined either for the whole process as overall risk, or on a per unit-of-a-product basis. For the latter, a new measurement is proposed: the inherent risk footprint. The results of a case study led to two main conclusions: (i) Significantly safer designs can be obtained at negligible economic expense, and (ii) at higher production capacities, a lower inherent risk footprint can be achieved. The results also indicate that designs obtained using this method can have significantly increased inherent safety, while remaining economically viable.

关键词： inherent safety     process design     simultaneous risk assessment     risk footprint     methanol process    

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Design of a novel side-mounted leg mechanism with high flexibility for a multi-mission quadruped earth

《机械工程前沿（英文）》 2023年 第18卷 第2期 doi: 10.1007/s11465-022-0740-0

摘要： Earth rover is a class of emerging wheeled-leg robots for nature exploration. At present, few methods for these robots’ leg design utilize a side-mounted spatial parallel mechanism. Thus, this paper presents a complete design process of a novel 5-degree-of-freedom (5-DOF) hybrid leg mechanism for our quadruped earth rover BJTUBOT. First, a general approach is proposed for constructing the novel leg mechanism. Subsequently, by evaluating the basic locomotion task (LT) of the rover based on screw theory, we determine the desired motion characteristic of the side-mounted leg and carry out its two feasible configurations. With regard to the synthesis method of the parallel mechanism, a family of concise hybrid leg mechanisms using the 6-DOF limbs and an L1F1C limb (which can provide a constraint force and a couple) is designed. In verifying the motion characteristics of this kind of leg, we select a typical (3-UPRU&RRRR)&R mechanism and then analyze its kinematic model, singularities, velocity mapping, workspace, dexterity, statics, and kinetostatic performance. Furthermore, the virtual quadruped rover equipped with this innovative leg mechanism is built. Various basic and specific LTs of the rover are demonstrated by simulation, which indicates that the flexibility of the legs can help the rover achieve multitasking.

关键词： design synthesis     parallel mechanism     hybrid leg mechanism     screw theory     quadruped robot    

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Design, synthesis and HIV-RT inhibitory activity of novel thiazolidin-4-one derivatives

Hua CHEN, Zaihong GUO, Qingmei YIN, Xiaoxu DUAN, Yunjing GU, Xiaoliu LI

《化学科学与工程前沿（英文）》 2011年 第5卷 第2期   页码 231-237 doi: 10.1007/s11705-010-1022-7

摘要： A series of 2-aryl-3-(4,5,6-trimethylpyrimidin-2-yl) thiazolidin-4-ones ( – ) and their derivatives bearing a lipophilic substituent, like acetoxy group ( – ), propionyloxy group ( – ), methyl ( and ) at C-5 on thiazolidin-4-one ring were designed, synthesized and evaluated for their HIV-RT inhibitory activity. Using self-catalyzed Pummerer reaction, compounds – and – were obtained in good yield (63.1% 75.2%). Preliminary anti-HIV-RT test of these derivatives indicated that compounds – , (propionyloxy group at C-5) showed moderate HIV-RT inhibitory activity and compounds and with methyl at C-5 showed a weak HIV-RT inhibitory activity. Structure activity relationship analysis suggested that the substituted groups on C-5 would be unfavorable to anti-HIV-RT activity and that the steric effect might play a critical role in the anti-HIV RT activity.

关键词： 5-subsituted thiazolidin-4-ones     Pummerer reaction     anti-HIV-RT activity     SARs    

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Design and analysis of the gripper mechanism based on generalized parallel mechanisms with configurable

《机械工程前沿（英文）》 2021年 第16卷 第4期   页码 765-781 doi: 10.1007/s11465-021-0655-1

摘要： Generalized parallel mechanisms with a configurable moving platform have become popular in the research field of parallel mechanism. This type of gripper mechanism can be applied to grasp large or heavy objects in different environments that are dangerous and complex for humans. This study proposes a family of novel (5 + 1) degrees of freedom (three translations and two rotations plus an additional grasping motion) gripper mechanisms based on the generalized parallel mechanisms with a configurable moving platform. First, the configurable moving platform, which is a closed loop, is designed for grasping manipulation. The hybrid topological arrangement is determined to improve the stiffness of the manipulator and realize high load-to-weight ratios. A sufficient rule based on Lie group theory is proposed to synthesize the mechanism. The hybrid limb structure is also enumerated. A family of novel gripper mechanisms can be assembled through the hybrid limbs by satisfying the rule. Two examples of the gripper mechanisms with and without parallelogram pairs are shown in this study. A kinematic analysis of the example mechanism is presented. The workspace shows that the mechanism possesses high rotational capability. In addition, a stiffness analysis is performed.

关键词： generalized parallel mechanism     configurable moving platform     gripper mechanism     type synthesis     kinematic analysis    

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Design, synthesis, and antiviral properties of 2-aryl-1H-benzimidazole-4-carboxamide derivatives

Xianjin LUO, Zhonglü ZHANG, Yutian YANG, Fei XUE, Naiyun XIU, Yuanbin SHE

《化学科学与工程前沿（英文）》 2009年 第3卷 第3期   页码 305-309 doi: 10.1007/s11705-009-0021-z

摘要： A series of new benzimidazole derivatives were designed and synthesized. Their chemical structures were testified by H NMR, infrared spectroscopy (IR), mass spectrography (MS), and elemental analysis. Their potent antiviral properties indicated the prospect of new drugs. Compound , , , , , , and were identified as novel antivirus with much better selective activity and inhibitory activity than the comparable ribavirin against Coxsackie virus B in VERO cells.

关键词： benzimidazole     coxsackie virus B3     antiviral properties    

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Design, synthesis, biological activity and density function theory study of pyrazole derivatives containing

Xiaoming Ding, Zhiwen Zhai, Luping Lv, Zhaohui Sun, Xinghai Liu

《化学科学与工程前沿（英文）》 2017年 第11卷 第3期   页码 379-386 doi: 10.1007/s11705-017-1634-2

摘要： A variety of pyrazole derivatives containing 1,3,4-thiadiazole moiety were synthesized under microwave irradiation, and their structures were confirmed by H NMR and HRMS. They were evaluated for herbicidal and antifungal activities, and the results indicated that two compounds with a phenyl group ( ) and 4- -butylphenyl group ( ) possess good herbicidal activity for dicotyledon and with the inhibition of 90% for root and 80%–90% for stalk at 100 ppm respectively. The structure-activity relationship of compounds and was also studied by density function theory method.

关键词： pyrazole     1     3     4-thiadiazole     antifungal activity     herbicidal activity     density function theory    

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Parametric study on the mixed solvent synthesis of ZIF-8 nano- and micro-particles for CO adsorption:

Alireza Hadi, Javad Karimi-Sabet, Abolfazl Dastbaz

《化学科学与工程前沿（英文）》 2020年 第14卷 第4期   页码 579-594 doi: 10.1007/s11705-018-1770-3

摘要： The room temperature synthesis of ZIF-8 micro- and nano-particles was investigated using a mixed methanol-water solvent system. ZIF-8 particles of good quality and high crystallinity were obtained. Response surface methodology was used to determine the effect of the synthesis conditions on the ZIF-8 yield, particle size distribution, and mean particle size. The ligand/metal salt molar ratio followed by the amount of sodium formate (the deprotonating agent) and then the amount of water (i.e., the composition of the mixed solvent) respectively had the largest effects on both the ZIF-8 yield and particle size. Results showed that mixing of solvents with different strengths in producing ZIF-8 crystals is a practical method to size-controlled synthesis of ZIF-8 particles. This method is more favorable for industrial-scale ZIF-8 synthesis than using excess amounts of ligands or chemical additives (like sodium formate). In addition, ZIF-8 samples with different mean particle sizes (100, 500, and 1000 nm) were used for CO adsorption and the mid-sized ZIF-8 particles had the highest adsorption capacity.

关键词： metal organic frameworks     zeolitic imidazolate frameworks     ZIF-8     response surface methodology     Box Behnken design     CO adsorption    

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Automated synthesis of steady-state continuous processes using reinforcement learning

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 288-302 doi: 10.1007/s11705-021-2055-9

摘要： Automated flowsheet synthesis is an important field in computer-aided process engineering. The present work demonstrates how reinforcement learning can be used for automated flowsheet synthesis without any heuristics or prior knowledge of conceptual design. The environment consists of a steady-state flowsheet simulator that contains all physical knowledge. An agent is trained to take discrete actions and sequentially build up flowsheets that solve a given process problem. A novel method named SynGameZero is developed to ensure good exploration schemes in the complex problem. Therein, flowsheet synthesis is modelled as a game of two competing players. The agent plays this game against itself during training and consists of an artificial neural network and a tree search for forward planning. The method is applied successfully to a reaction-distillation process in a quaternary system.

关键词： automated process synthesis     flowsheet synthesis     artificial intelligence     machine learning     reinforcement learning    

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An efficient technique for improving methanol yield using dual CO

Yang Su, Liping Lü, Weifeng Shen, Shun’an Wei

《化学科学与工程前沿（英文）》 2020年 第14卷 第4期   页码 614-628 doi: 10.1007/s11705-019-1849-5

摘要： Abstract Steam methane reforming (SMR)-based methanol synthesis plants utilizing a single CO2 feed represent one of the predominant technologies for improving methanol yield and CO2 utilization. However, SMR alone cannot achieve full CO2 utilization, and a high water content accumulates if CO2 is only fed into the methanol reactor. In this study, a process integrating SMR with dry methane reforming to improve the conversion of both methane and CO2 is proposed. We also propose an innovative methanol production approach in which captured CO2 is introduced into both the SMR process and the recycle gas of the methanol synthesis loop. This dual CO2 feed approach aims to optimize the stoichiometric ratio of the reactants. Comparative evaluations are carried out from a techno-economic point of view, and the proposed process is demonstrated to be more efficient in terms of both methanol productivity and CO2 utilization than the existing stand-alone natural gas-based methanol process.

关键词： methanol synthesis     CO2 utilization     dry methane reforming     steam methane reforming     process design    

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含硫醚和砜亚结构的新型芳香酰胺类衍生物的设计、合成及生物活性 Article

华学文, 刘南南, 周沙, 张蕾蕾, 殷昊, 王桂清, 范志金, 马翼

《工程（英文）》 2020年 第6卷 第5期   页码 553-559 doi: 10.1016/j.eng.2019.09.011

摘要：

近年来，土壤线虫危害日趋严重，然而市场上应用的杀线虫剂品种匮乏且结构单一。氟吡菌酰胺（fluopyram）是德国拜耳公司开发的琥珀酸脱氢酶抑制剂（SDHI）类杀菌剂，因其高效和作用机制新颖被广泛用于土壤线虫的防治。本文以杀菌、杀线虫剂氟吡菌酰胺为分子骨架，通过引入硫醚和砜亚结构，设计合成了两个系列的结构新颖的目标化合物，并经核磁共振氢谱（1H NMR）、核磁共振碳谱（13C NMR）和高分辨质谱（HRMS）表征新结构。经生物活性测试发现，与对照药氟吡菌酰胺相比，大多数目标化合物在200 μg·mL−1浓度下显示出优异的杀线虫活性，而当浓度降低为100 μg·mL−1时，线虫死亡率大大降低，其中，化合物I-11、II-6除外。在杀菌活性方面，化合物I-9具有优异的抑菌率，其分子对接结果将为高活性杀菌先导化合物的设计和探索提供重要的理论指导。

关键词： 合成     杀线虫活性     杀菌活性     分子对接    

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Effect of potassium carbonate on catalytic synthesis of calcium carbide at moderate temperature

Dejun SHI, Ke QIAO, Zifeng YAN

《化学科学与工程前沿（英文）》 2011年 第5卷 第3期   页码 372-375 doi: 10.1007/s11705-010-0570-1

摘要： Calcium carbide was successfully synthesized by carbothermal reduction of lime with coke at 1973 K for 1.5 h. The effect of potassium carbonate as additive on the composition and morphology of the product was investigated using X-ray diffraction and scanning electron microscope. Addition of potassium carbonate increased the yield of calcium carbide. The sample in the presence of potassium carbonate generated acetylene gas of 168.3 L/kg, which was 10% higher than that in the absence of potassium carbonate. This result confirmed the catalytic effect of potassium carbonate on the synthesis of calcium carbide. A possible mechanism of the above effects was that the additive, which was melted at the reduction temperature, dissolved CaO and so promoted the contact between CaO and carbon, which was essential for the solid-solid reaction to form calcium carbide.

关键词： calcium carbide     synthesis     catalysis    

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标题 作者 时间 类型 操作

Synergistic optimization framework for the process synthesis and design of biorefineries

期刊论文

Design and synthesis of ZnCoO/CdS for substantially improved photocatalytic hydrogen production

期刊论文

Dimensional synthesis of a novel 5-DOF reconfigurable hybrid perfusion manipulator for large-scale spherical

Hui YANG, Hairong FANG, Yuefa FANG, Xiangyun LI

期刊论文

Structural synthesis of ancient Chinese foot-operated silk-reeling mechanism

Kuohung HSIAO, Yuhsun CHEN, Hongsen YAN,

期刊论文

Process synthesis with simultaneous consideration of inherent safety-inherent risk footprint

Andreja Nemet, Jiří J. Klemeš, Zdravko Kravanja

期刊论文

Design of a novel side-mounted leg mechanism with high flexibility for a multi-mission quadruped earth

期刊论文

Design, synthesis and HIV-RT inhibitory activity of novel thiazolidin-4-one derivatives

Hua CHEN, Zaihong GUO, Qingmei YIN, Xiaoxu DUAN, Yunjing GU, Xiaoliu LI

期刊论文

Design and analysis of the gripper mechanism based on generalized parallel mechanisms with configurable

期刊论文

Design, synthesis, and antiviral properties of 2-aryl-1H-benzimidazole-4-carboxamide derivatives

Xianjin LUO, Zhonglü ZHANG, Yutian YANG, Fei XUE, Naiyun XIU, Yuanbin SHE

期刊论文

Design, synthesis, biological activity and density function theory study of pyrazole derivatives containing

Xiaoming Ding, Zhiwen Zhai, Luping Lv, Zhaohui Sun, Xinghai Liu

期刊论文

Parametric study on the mixed solvent synthesis of ZIF-8 nano- and micro-particles for CO adsorption:

Alireza Hadi, Javad Karimi-Sabet, Abolfazl Dastbaz

期刊论文

Automated synthesis of steady-state continuous processes using reinforcement learning

期刊论文

An efficient technique for improving methanol yield using dual CO

Yang Su, Liping Lü, Weifeng Shen, Shun’an Wei

期刊论文

含硫醚和砜亚结构的新型芳香酰胺类衍生物的设计、合成及生物活性

华学文, 刘南南, 周沙, 张蕾蕾, 殷昊, 王桂清, 范志金, 马翼

期刊论文

Effect of potassium carbonate on catalytic synthesis of calcium carbide at moderate temperature

Dejun SHI, Ke QIAO, Zifeng YAN

期刊论文