OPTIMIZATION IN ORGANIC SYNTHESIS.AN APPROACH TO OBTAINING KINETIC INFORMATION BY SEQUENTIAL RESPONSE SURFACE MODELLING.OUTLINE OF THE PRINCIPLES     

ROLF CARLSON  ANNA-KARIN AXELSSON  AKE NORDAHL Department of Organic Chemistry  University of Ume  S- Ume  Sweden  TANJA BARTH Chemical Institute  University of Bergen  Allégt  N- Bergen  Norway 《地理学报(英文版)》1993,(5)

A method is presented by which it is possible to estimate the initial rate of chemical reactions when theexperimental conditions are varied according to a response surface design.The method is intended as acomplementary method for analysing data obtained from experiments in synthetic chemistry when theobjective is to optimize the yield of the reaction.Data obtained by simulations have been used to develop the method.From the simulated reactions itis shown that sequential analysis of the chemical yield of the reaction makes it possible to estimate modelswhich describe how the parameters of the response surface of the yield vary over time.The derivativesof these time functions of the response surface parameters can be used to define a rate function whichdescribes how the variations in the experimental conditions influence the rate of the reaction.It is shown how such rate functions can be used to afford reasonable estimates of the initial rates ofthe reaction.The initial reaction rates thus estimated can be used to determine the kinetic order of thereactants and also to provide estimates of the activation energy of the reaction.A thorough discussion of how canonical analysis of the rate function may assist in the elucidation ofreaction mechanisms is given.  相似文献   

Intelligent modelling of clay compressibility using hybrid meta-heuristic and machine learning algorithms     

Pin Zhang  Zhen-Yu Yin  Yin-Fu Jin  Tommy HTChan  Fu-Ping Gao 《地学前缘(英文版)》2021,12(1):441-452

Compression index Ccis an essential parameter in geotechnical design for which the effectiveness of correlation is still a challenge.This paper suggests a novel modelling approach using machine learning(ML)technique.The performance of five commonly used machine learning(ML)algorithms,i.e.back-propagation neural network(BPNN),extreme learning machine(ELM),support vector machine(SVM),random forest(RF)and evolutionary polynomial regression(EPR)in predicting Cc is comprehensively investigated.A database with a total number of 311 datasets including three input variables,i.e.initial void ratio e0,liquid limit water content wL,plasticity index Ip,and one output variable Cc is first established.Genetic algorithm(GA)is used to optimize the hyper-parameters in five ML algorithms,and the average prediction error for the 10-fold cross-validation(CV)sets is set as thefitness function in the GA for enhancing the robustness of ML models.The results indicate that ML models outperform empirical prediction formulations with lower prediction error.RF yields the lowest error followed by BPNN,ELM,EPR and SVM.If the ranges of input variables in the database are large enough,BPNN and RF models are recommended to predict Cc.Furthermore,if the distribution of input variables is continuous,RF model is the best one.Otherwise,EPR model is recommended if the ranges of input variables are small.The predicted correlations between input and output variables using five ML models show great agreement with the physical explanation.  相似文献   

利用温度全局优化法探测堤坝多重集中渗漏   总被引：1，自引：0，他引：1  

王新建  朱大林  潘纪顺 《工程地质学报》2015,23(2):335-343

利用地温探测堤坝工程中的多重集中渗漏通道位置是一种反问题,为取得全局最优解及突破现有方法的局限性,采用不同优化算法相互配合的温度全局最优化方法,以达到有效准确探测显著集中渗漏通道的位置。结合各算法优势及目标函数不连续性等特点,选用全局搜索(GS)、多初始点(MS)及遗传算法(GA)3种方法联合补充优化。首先利用GS搜索局部最优点; 然后结合目标函数不连续点及上述局部最优点,人工增加MS优化起始点进行多初始点优化; 最后依据上述局部解,利用GA混合算法优化,从而有效提高全局最优化的概率。根据堤坝工程集中渗漏通道低温补给的特点,对优化目标函数进行了具有特定物理意义的修正; 为减少每次迭代的优化参数,基于温度测试精度提出分步优化方法,根据温度或修正目标函数残差吸引盆特征确定某步优化的集中渗漏数量; 由修正残差与温度测量精度相对大小确定优化是否终止,对应修正残差最小的优化结果为集中渗漏通道位置的真实解。结合工程实例,计算了某水库左坝肩的多重集中渗漏通道位置,分步优化了两个主要的集中渗漏位置,直接法优化3个集中渗漏位置。文献及工程实践证明了该法的正确性及有效性,为了堤坝等水利工程岩土体的集中渗漏整治提供了科学依据。  相似文献   

Harmonic by harmonic removal technique for improving vibroseis data quality     

Abd El‐Aziz Khairy Abd El‐Aal 《Geophysical Prospecting》2011,59(2):279-294

In this paper, an improved method is presented to reduce vibrator harmonic distortion, one harmonic at a time and the method is illustrated with both simulated and field data. This method improves on the previous method that treated all the harmonics at once. The significant contribution in this procedure is a considerable reduction for the harmonics without any alteration for the weakest signals possibly present in positive and negative times. The core of the proposed technique depends on an accurate simulation for all the harmonics one by one existing in the positive and negative times of the data after cross‐correlation with the fundamental sweep and then subtracting the simulated harmonics from the original data using an optimization procedure. The steps and mathematical equations of the procedure are explained in detail in the body of the article in the section titled ‘harmonic by harmonic attenuation procedure’. Accordingly, a well‐developed procedure for enhancing the vibroseis data quality in both down‐ and up‐sweep data is illustrated. The procedure was tested on both synthetic and field data sets.  相似文献   

长江三角洲地区深基坑降水与地面沉降模拟预测耦合模型研究          下载免费PDF全文

戴根宝  杨民 《江苏地质》2011,35(1):45-49

长江三角洲地区深基坑降水复杂,且极易引起地面沉降地质灾害问题,传统的基于地下水动力学原理的解析解模型(Theis公式或Dupuit公式)已难以满足降水设计模拟计算的需要,尤其是无法预测降水引起的地面沉降问题,深基坑降水与地面沉降耦合模型将地下水渗流模型和土体应力-应变模型耦合起来,可根据基坑地下水位的控制要求,同时模拟计算出降水井的布局、各井的开采量和地面沉降量。据此确定出的基坑降水方案既能满足地下水位的控制要求,又能对降水引起的地面沉降进行最优化控制。  相似文献   

基于PSO的地震盲反褶积方法     

蔡连芳  田学民 《地球物理学进展》2012,27(3):1116-1122

本文基于地层反射系数非高斯的统计特性,在反褶积输出单位方差约束下,将反褶积输出的负熵表示为非多项式函数,作为盲反褶积的目标函数,然后采用粒子群算法优化目标函数寻找最佳反褶积算子,实现地震信号的盲反褶积.数值模拟和实际资料处理结果表明,与传统反褶积方法相比,本文方法同时适应于最小相位子波及混合相位子波的反褶积,能够更好地从地震数据中估计反射系数,有效拓宽地震资料的频谱,得到高分辨率的地震资料.  相似文献   

核磁共振共轭梯度解谱方法研究   总被引：1，自引：1，他引：0       下载免费PDF全文

李鹏举  宋延杰  俞军  田宏娟  仲从存 《地球物理学进展》2010,25(2):590-595

核磁共振（NMR）解谱技术是核磁共振资料应用的基础和关键.本文将核磁共振解谱的混定线性反演问题转化为求目标函数极小值的最优化问题,然后利用共轭梯度算法具有二次终止性、收敛速度快的特点解决上述最优化问题.将该方法应用于无噪声和不同信噪比的理论数据解谱以及岩心NMR实验解谱并与真谱及实验室国外软件解谱结果对比表明：在信噪比SNR≥5时解谱结果和真谱符合得很好,谱线光滑连续;随着信噪比的降低对初始点的要求随之提高;两块岩心解谱结果与实验室结果符合得很好,利用解谱结果计算的核磁孔隙度与实验室氦孔隙度绝对误差分别为0.78%和0.57%.因此,本文方法有效、实用,具有较强的抗噪能力,对初始点的要求不高,能够应用于生产和科研实践中.  相似文献   

天津地区地震地下流体观测网调整与优化的思考   总被引：2，自引：0，他引：2  

邵永新  马建英  王建国  吴强 《地震研究》2009,32(2)

从天津地区地震地下流体观测网映震能力的角度出发,讨论了其发展问题.在天津地区地下流体观测网映震效果不理想的条件下,2007年又发生了王3井断流、王4井井压加速下降情况,因此,应对天津流体观测网的观测进行调整:在数最上应以水物理参量的观测为主,水化学观测为辅;在观测井孔的深度上,采取浅井(咸水井)、中深井和深井相结合的方式,建设一个立体型的观测网,尤其应注意对咸水层的利用;采取与相关单位合作联合观测的方式,资料共享.  相似文献   

青海省地震局网络优化及技术应用     

孙凯 《高原地震》2008,20(3):60-64

通过对青海省地震局已建成的互联网络中存在的若干问题,提出对现有网络进行优化和改造的思路,旨在提高网络的传输性能和工作效率。  相似文献   

干旱地区灌溉生产函数与经济用水灌溉定额的确定方法探讨   总被引：2，自引：0，他引：2  

张巨俭  郭忠 《中国沙漠》1995,15(4):362-367

本文利用最优化计算方法,分析了干旱地区作物产量与灌溉定额之间的关系,论证了灌溉生产函数的求解与经济用水灌溉定额的确定方法,为灌区计划用水提供科学根据。  相似文献