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参数估计 2

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Calculation on phase diagrams of polyetherimide/

Ming TAN,Gaohong HE,Yan DAI,Rujie WANG,Wenhua SHI

《化学科学与工程前沿(英文)》 2014年 第8卷 第3期   页码 312-319 doi: 10.1007/s11705-014-1434-x

摘要: The ternary phase diagrams of polyetherimide (PEI)/ , -dimethylacetamide (DMAc) with H O and BuOH as non-solvent were simulated using solubility parameter and Flory-Huggins theory. The phase diagrams show that 5.5% H O/BuOH system containing 5% BuOH and 0.5% H O, or 6.5% H O/BuOH system containing 6.2% BuOH and 0.3% H O is required to induce liquid-liquid demixing for 20 wt-% PEI/DMAc casting solution. Therefore, BuOH can enhance the phase separation of the PEI casting solution and hereby induce higher porosity of the membrane, and the diffusion of BuOH into the water coagulation bath causes larger pore size easily compared with DMAc. Our predictions that the membrane pure water flux first increases then decreases, and the rejection ratio of bovine serum albumin decreases with the increasing concentration of BuOH were validated by the experiments using the prepared membranes.

关键词: phase diagram     solubility parameter     interaction parameter     ultrafiltration     Flory-Huggins theory    

Machine learning-based solubility prediction and methodology evaluation of active pharmaceutical ingredients

《化学科学与工程前沿(英文)》 2022年 第16卷 第4期   页码 523-535 doi: 10.1007/s11705-021-2083-5

摘要: Solubility has been widely regarded as a fundamental property of small molecule drugs and drug candidates, as it has a profound impact on the crystallization process. Solubility prediction, as an alternative to experiments which can reduce waste and improve crystallization process efficiency, has attracted increasing attention. However, there are still many urgent challenges thus far. Herein we used seven descriptors based on understanding dissolution behavior to establish two solubility prediction models by machine learning algorithms. The solubility data of 120 active pharmaceutical ingredients (APIs) in ethanol were considered in the prediction models, which were constructed by random decision forests and artificial neural network with optimized data structure and model accuracy. Furthermore, a comparison with traditional prediction methods including the modified solubility equation and the quantitative structure-property relationships model was carried out. The highest accuracy shown by the testing set proves that the ML models have the best solubility prediction ability. Multiple linear regression and stepwise regression were used to further investigate the critical factor in determining solubility value. The results revealed that the API properties and the solute-solvent interaction both provide a nonnegligible contribution to the solubility value.

关键词: solubility prediction     machine learning     artificial neural network     random decision forests    

Predictive calculations of gas solubility and permeability in glassy polymeric membranes: An overview

Matteo Minelli, Maria Grazia De Angelis, Giulio C. Sarti

《化学科学与工程前沿(英文)》 2017年 第11卷 第3期   页码 405-413 doi: 10.1007/s11705-017-1615-5

摘要: The possibility to evaluate in a predictive way the relevant transport properties of low molecular weight species, both gases and vapors, in glassy polymeric membranes is inspected in detail, with particular attention to the methods recently developed based on solid thermodynamic basis. The solubility of pure and mixed gases, diffusivity and permeability of single gases in polymer glasses are examined, considering in particular poly(2,6-dimethyl-1,4-phenylene oxide) as a relevant test case. The procedure clearly indicates what are the relevant physical properties of the polymer matrix and of the penetrants required by the calculations, which can be obtained experimentally through independent measurements. For gas and vapor solubility, the comparison with direct experimental data for mixed gases points out also the ability to account for the significant variations that solubility-selectivity experiences upon variations of pressure and/or feed composition. For gas and vapor permeability, the comparison with direct experimental data shows the possibility to account for the various different trends observed experimentally as penetrant pressure is increased, including the so-called plasticization behavior. The procedure followed for permeability calculations leads also to clear correlations between permeability and physical properties of both polymer and penetrant, based on which pure predictive calculations are reliably made.

关键词: solubility     permeability     glassy polymers     NELF model     diffusion    

The solubility of cefquinome sulfate in pure and mixed solvents

Rongbao Qi,Jingkang Wang,Junxiao Ye,Hongxun Hao,Ying Bao

《化学科学与工程前沿(英文)》 2016年 第10卷 第2期   页码 245-254 doi: 10.1007/s11705-016-1569-z

摘要: Solid-liquid equilibrium data of cefquinome sulfate is important to develop industrial crystallization processes for cefquinome sulfate. The solubilities of cefquinome sulfate in five pure solvents (methanol, ethanol, ethylene glycol, acetic acid and water) from 277.15 to 305.15 K and in a binary acetone-water solvent from 278.15 to 293.15 K were measured at atmospheric pressure. The pure-solvent solubility data was correlated to the modified Apelblat and Van’t Hoff equations whereas the mixed-solvent system data was correlated to the modified Apelblat, Van’t Hoff, CNIBS/R-K and Jouyban-Acree models. It was found that the solubilities of cefquinome sulfate in all tested solvents decreased with the increasing of temperature. In addition, the thermodynamic properties of the dissolution processes, including standard Gibbs free energy, enthalpy and entropy changes, were calculated using the Van’t Hoff equation. It was found that the dissolution of cefquinome sulfate is exothermic.

关键词: cefquinome sulfate     solubility     thermodynamic properties    

Solubility and diffusivity of CO

Guilan Chen, Xingfu Song, Shuying Sun, Yanxia Xu, Jianguo Yu

《化学科学与工程前沿(英文)》 2016年 第10卷 第4期   页码 480-489 doi: 10.1007/s11705-016-1603-1

摘要: The absorption of CO in insoluble organic amine is crucial for understanding the mechanism of coupled reaction-extraction-crystallization process between aqueous chloride and CO . In this study, the solubility and diffusivity of CO in -butanol+ N235 system were measured and reported. The absorption of CO in the system is a physical absorption behavior and the solubility of CO decreases with the increase of the mass fraction of N235. The diffusivity of CO increases firstly and then decreases with the increase in the mass fraction of N235. Moreover, the absorption mechanism of CO in the coupled reaction-extraction-crystallization process was investigated and identified by experiments. The results indicated that in the coupled reaction-extraction-crystallization process, CO is absorbed by the aqueous phase rather than by the organic phase and further transferred into the aqueous phase.

关键词: carbon dioxide     N235     solubility     diffusivity     coupled process    

Processing parameter optimization of fiber laser beam welding using an ensemble of metamodels and MOABC

《机械工程前沿(英文)》 2022年 第17卷 第4期 doi: 10.1007/s11465-022-0703-5

摘要: In fiber laser beam welding (LBW), the selection of optimal processing parameters is challenging and plays a key role in improving the bead geometry and welding quality. This study proposes a multi-objective optimization framework by combining an ensemble of metamodels (EMs) with the multi-objective artificial bee colony algorithm (MOABC) to identify the optimal welding parameters. An inverse proportional weighting method that considers the leave-one-out prediction error is presented to construct EM, which incorporates the competitive strengths of three metamodels. EM constructs the correlation between processing parameters (laser power, welding speed, and distance defocus) and bead geometries (bead width, depth of penetration, neck width, and neck depth) with average errors of 10.95%, 7.04%, 7.63%, and 8.62%, respectively. On the basis of EM, MOABC is employed to approximate the Pareto front, and verification experiments show that the relative errors are less than 14.67%. Furthermore, the main effect and the interaction effect of processing parameters on bead geometries are studied. Results demonstrate that the proposed EM-MOABC is effective in guiding actual fiber LBW applications.

关键词: laser beam welding     parameter optimization     metamodel     multi-objective    

Determination of effective stress parameter of unsaturated soils: A Gaussian process regression approach

Pijush Samui, Jagan J

《结构与土木工程前沿(英文)》 2013年 第7卷 第2期   页码 133-136 doi: 10.1007/s11709-013-0202-1

摘要: This article examines the capability of Gaussian process regression (GPR) for prediction of effective stress parameter ( ) of unsaturated soil. GPR method proceeds by parameterising a covariance function, and then infers the parameters given the data set. Input variables of GPR are net confining pressure ( ), saturated volumetric water content ( ), residual water content ( ), bubbling pressure ( ), suction ( ) and fitting parameter ( ). A comparative study has been carried out between the developed GPR and Artificial Neural Network (ANN) models. A sensitivity analysis has been done to determine the effect of each input parameter on . The developed GPR gives the variance of predicted . The results show that the developed GPR is reliable model for prediction of of unsaturated soil.

关键词: unsaturated soil     effective stress parameter     Gaussian process regression (GPR)     artificial neural network (ANN)     variance    

1000 MW ultra-supercritical turbine steam parameter optimization

FENG Weizhong

《能源前沿(英文)》 2008年 第2卷 第2期   页码 187-193 doi: 10.1007/s11708-008-0030-5

摘要: The 2 × 1000 MW ultra-supercritical steam turbine of Shanghai Waigaoqiao Phase III project, which uses grid frequency regulation and overload control through an overload valve, is manufactured by Shanghai Turbine Company using Siemens technology. Through optimization, the steam pressure is regarded as the criterion between constant pressure and sliding pressure operation. At high circulating water temperature, the turbine overload valve is kept closed when the unit load is lower than 1000 MW while at other circulating water temperatures the turbine can run in sliding pressure operation when the unit load is higher than 1000 MW and the pressure is lower than 27 MPa This increases the unit operation efficiency. The 3D bending technology in the critical piping helps to reduce the project investment and minimize the reheat system pressure drop which improves the unit operation efficiency and safety. By choosing lower circulating water design temperature and by setting the individual Boiler Feedwater Turbine condenser to reduce the exhaust steam flow and the heat load to the main condenser, the unit average back pressure and the terminal temperature difference are minimized. Therefore, the unit heat efficiency is increased.

Structural parameter design method for a fast-steering mirror based on a closed-loop bandwidth

Guozhen CHEN, Pinkuan LIU, Han DING

《机械工程前沿(英文)》 2020年 第15卷 第1期   页码 55-65 doi: 10.1007/s11465-019-0545-y

摘要: When a fast-steering mirror (FSM) system is designed, satisfying the performance requirements before fabrication and assembly is vital. This study proposes a structural parameter design approach for an FSM system based on the quantitative analysis of the required closed-loop bandwidth. First, the open-loop transfer function of the FSM system is derived. In accordance with the transfer function, the notch filter and proportional-integral (PI) feedback controller are designed as a closed-loop controller. The gains of the PI controller are determined by maximizing the closed-loop bandwidth while ensuring the robustness of the system. Then, the two unknown variables of rotational radius and stiffness in the open-loop transfer function are optimized, considering the bandwidth as a constraint condition. Finally, the structural parameters of the stage are determined on the basis of the optimized results of rotational radius and stiffness. Simulations are conducted to verify the theoretical analysis. A prototype of the FSM system is fabricated, and corresponding experimental tests are conducted. Experimental results indicate that the bandwidth of the proposed FSM system is 117.6 Hz, which satisfies the minimum bandwidth requirement of 100 Hz.

关键词: fast-steering mirror     structural parameter     PI controller     bandwidth     notch filter    

Energy efficient cutting parameter optimization

Xingzheng CHEN, Congbo LI, Ying TANG, Li LI, Hongcheng LI

《机械工程前沿(英文)》 2021年 第16卷 第2期   页码 221-248 doi: 10.1007/s11465-020-0627-x

摘要: Mechanical manufacturing industry consumes substantial energy with low energy efficiency. Increasing pressures from energy price and environmental directive force mechanical manufacturing industries to implement energy efficient technologies for reducing energy consumption and improving energy efficiency of their machining processes. In a practical machining process, cutting parameters are vital variables set by manufacturers in accordance with machining requirements of workpiece and machining condition. Proper selection of cutting parameters with energy consideration can effectively reduce energy consumption and improve energy efficiency of the machining process. Over the past 10 years, many researchers have been engaged in energy efficient cutting parameter optimization, and a large amount of literature have been published. This paper conducts a comprehensive literature review of current studies on energy efficient cutting parameter optimization to fully understand the recent advances in this research area. The energy consumption characteristics of machining process are analyzed by decomposing total energy consumption into electrical energy consumption of machine tool and embodied energy of cutting tool and cutting fluid. Current studies on energy efficient cutting parameter optimization by using experimental design method and energy models are reviewed in a comprehensive manner. Combined with the current status, future research directions of energy efficient cutting parameter optimization are presented.

关键词: energy efficiency     cutting parameter     optimization     machining process    

Hierarchical parameter estimation of DFIG and drive train system in a wind turbine generator

Xueping PAN, Ping JU, Feng WU, Yuqing JIN

《机械工程前沿(英文)》 2017年 第12卷 第3期   页码 367-376 doi: 10.1007/s11465-017-0429-y

摘要:

A new hierarchical parameter estimation method for doubly fed induction generator (DFIG) and drive train system in a wind turbine generator (WTG) is proposed in this paper. Firstly, the parameters of the DFIG and the drive train are estimated locally under different types of disturbances. Secondly, a coordination estimation method is further applied to identify the parameters of the DFIG and the drive train simultaneously with the purpose of attaining the global optimal estimation results. The main benefit of the proposed scheme is the improved estimation accuracy. Estimation results confirm the applicability of the proposed estimation technique.

关键词: wind turbine generator     DFIG     drive train system     hierarchical parameter estimation method     trajectory sensitivity technique    

Variational mode decomposition based modal parameter identification in civil engineering

Mingjie ZHANG, Fuyou XU

《结构与土木工程前沿(英文)》 2019年 第13卷 第5期   页码 1082-1094 doi: 10.1007/s11709-019-0537-3

摘要: An out-put only modal parameter identification method based on variational mode decomposition (VMD) is developed for civil structure identifications. The recently developed VMD technique is utilized to decompose the free decay response (FDR) of a structure into to modal responses. A novel procedure is developed to calculate the instantaneous modal frequencies and instantaneous modal damping ratios. The proposed identification method can straightforwardly extract the mode shape vectors using the modal responses extracted from the FDRs at all available sensors on the structure. A series of numerical and experimental case studies are conducted to demonstrate the efficiency and highlight the superiority of the proposed method in modal parameter identification using both free vibration and ambient vibration data. The results of the present method are compared with those of the empirical mode decomposition-based method, and the superiorities of the present method are verified. The proposed method is proved to be efficient and accurate in modal parameter identification for both linear and nonlinear civil structures, including structures with closely spaced modes, sudden modal parameter variation, and amplitude-dependent modal parameters, etc.

关键词: modal parameter identification     variational mode decomposition     civil structure     nonlinear system     closely spaced modes    

Shallow foundation response variability due to soil and model parameter uncertainty

Prishati RAYCHOWDHURY,Sumit JINDAL

《结构与土木工程前沿(英文)》 2014年 第8卷 第3期   页码 237-251 doi: 10.1007/s11709-014-0242-1

摘要: Geotechnical uncertainties may play crucial role in response prediction of a structure with substantial soil-foundation-structure-interaction (SFSI) effects. Since the behavior of a soil-foundation system may significantly alter the response of the structure supported by it, and consequently several design decisions, it is extremely important to identify and characterize the relevant parameters. Moreover, the modeling approach and the parameters required for the modeling are also critically important for the response prediction. The present work intends to investigate the effect of soil and model parameter uncertainty on the response of shallow foundation-structure systems resting on dry dense sand. The SFSI is modeled using a beam-on-nonlinear-winkler-foundation (BNWF) concept, where soil beneath the foundation is assumed to be an assembly of discrete, nonlinear elements composed of springs, dashpots and gap elements. The sensitivity of both soil and model input parameters on shallow foundation responses are investigated using first-order second-moment (FOSM) analysis and Monte Carlo simulation through Latin hypercube sampling technique. It has been observed that the degree of accuracy in predicting the responses of the shallow foundation is highly sensitive soil parameters, such as friction angle, Poisson’s ratio and shear modulus, rather than model parameters, such as stiffness intensity ratio and spring spacing; indicating the importance of proper characterization of soil parameters for reliable soil-foundation response analysis.

关键词: shallow foun dation     sensitivity analysis     centrifuge data     first-order-second-moment (FOSM) method     parameter uncertainty    

Purification of artemisinin from quercetin by anti-solvent crystallization

Chandrakant R. MALWADE, Haiyan QU, Ben-Guang RONG, Lars P. CHRISTENSEN

《化学科学与工程前沿(英文)》 2013年 第7卷 第1期   页码 72-78 doi: 10.1007/s11705-013-1305-x

摘要: In the present work, anti-solvent crystallization of artemisinin from four different organic solvents (methanol, ethanol, acetonitrile, and acetone) was studied. Water was used as anti-solvent. The effect of an impurity (quercetin) on the performance of anti-solvent crystallization of artemisinin was investigated. The fundamental process data such as solubility of artemisinin in pure organic solvents and their binary mixtures with varying composition water were measured at room temperature. The solubility of quercetin was measured only in pure organic solvents at room temperature. Anti-solvent crystallization experiments were designed based on the fundamental process data determined. Firstly, the anti-solvent crystallization of artemisinin without impurity was performed from all four organic solvents and then the experiments were repeated with addition of an impurity (quercetin) while keeping all other process parameters constant. Two different concentrations of impurity, i.e., 10% and 50% of its solubility, in the respective organic solvents at room temperature were used. The effect of impurity on performance of anti-solvent crystallization was evaluated by comparing the yield and purity of the artemisinin obtained with those in the absence of impurity. Results of the present work demonstrated that the presence of quercetin in the solution does not affect the final yield of artemisinin from the solution of each of four organic solvents used. However, the purity of artemisinin crystals were reduced when quercetin concentration was 50% of its solubility in all solvents studied.

关键词: anti-solvent crystallization     artemisinin     quercetin     solubility     Artemisia annua    

Parameter studies on impact in a lap joint

Amir M. RAHMANI,Elizabeth K. ERVIN

《机械工程前沿(英文)》 2015年 第10卷 第1期   页码 64-77 doi: 10.1007/s11465-014-0322-x

摘要:

To represent a loose lap joint, a beam impacting four springs with gaps is modeled. Modal analysis with base excitation is solved, and time histories of contact points are closely monitored. Using the impulse during steady state response, six influential parameters are studied: damping ratio, contact stiffness, intermediate contact position, gap, excitation amplitude and beam height. For all parameters, the system response is highly controlled by modes with two contacting springs. Each parameter’s effect on system response is presented including unstable regions, unique trend behaviours result. Recommendations for structural designers are also noted.

关键词: impact mechanics     contact     joint behaviour     modal analysis     parameter study    

标题 作者 时间 类型 操作

Calculation on phase diagrams of polyetherimide/

Ming TAN,Gaohong HE,Yan DAI,Rujie WANG,Wenhua SHI

期刊论文

Machine learning-based solubility prediction and methodology evaluation of active pharmaceutical ingredients

期刊论文

Predictive calculations of gas solubility and permeability in glassy polymeric membranes: An overview

Matteo Minelli, Maria Grazia De Angelis, Giulio C. Sarti

期刊论文

The solubility of cefquinome sulfate in pure and mixed solvents

Rongbao Qi,Jingkang Wang,Junxiao Ye,Hongxun Hao,Ying Bao

期刊论文

Solubility and diffusivity of CO

Guilan Chen, Xingfu Song, Shuying Sun, Yanxia Xu, Jianguo Yu

期刊论文

Processing parameter optimization of fiber laser beam welding using an ensemble of metamodels and MOABC

期刊论文

Determination of effective stress parameter of unsaturated soils: A Gaussian process regression approach

Pijush Samui, Jagan J

期刊论文

1000 MW ultra-supercritical turbine steam parameter optimization

FENG Weizhong

期刊论文

Structural parameter design method for a fast-steering mirror based on a closed-loop bandwidth

Guozhen CHEN, Pinkuan LIU, Han DING

期刊论文

Energy efficient cutting parameter optimization

Xingzheng CHEN, Congbo LI, Ying TANG, Li LI, Hongcheng LI

期刊论文

Hierarchical parameter estimation of DFIG and drive train system in a wind turbine generator

Xueping PAN, Ping JU, Feng WU, Yuqing JIN

期刊论文

Variational mode decomposition based modal parameter identification in civil engineering

Mingjie ZHANG, Fuyou XU

期刊论文

Shallow foundation response variability due to soil and model parameter uncertainty

Prishati RAYCHOWDHURY,Sumit JINDAL

期刊论文

Purification of artemisinin from quercetin by anti-solvent crystallization

Chandrakant R. MALWADE, Haiyan QU, Ben-Guang RONG, Lars P. CHRISTENSEN

期刊论文

Parameter studies on impact in a lap joint

Amir M. RAHMANI,Elizabeth K. ERVIN

期刊论文