TY - JOUR

T1 - Estimation of kinetic parameters for glycerol/alcohol dehydration reaction systems with incomplete chromatography data sets

AU - Chang, Jyh Shyong

AU - Deng, Jin Han

AU - Wang, Gow Bin

N1 - Publisher Copyright:
© 2015 Taiwan Institute of Chemical Engineers.

PY - 2016/3/1

Y1 - 2016/3/1

N2 - There is a shortage of pure ethers available for quantizing the gas chromatograph (GC) peaks that appear during the dehydration reactions of glycerol with alcohols. This problem can be overcome computationally by embedding the carbon-hydrogen-oxygen (CHO) balance optimization in the parameters estimation of the reaction system. A two-stage (TS) parameter estimation method was used to identify ordinary differential equation (ODE) models. This approach minimizes the squared residuals between the derivatives of the fitted values of available measurements and the rate changes of the states, used to estimate the unknown parameters. In this way, the problem of ill-conditioning, encountered in integrating the system equations, can be overcome. The resulting estimates are used as initial guesses for the next stage, in which the final estimated parameters are obtained by traditional minimization of the squared residuals between the estimated states and the measurements. Two examples were examined whose results confirmed the utility of the developed TS parameter estimation method and showed it to be easily implemented with a low requirement for computation time. The first example is a simulation (glycerol ether synthesis from glycerol with TBA) and the second example examines glycerol ether synthesis from glycerol with tert-butyl alcohol at elevated temperatures.

AB - There is a shortage of pure ethers available for quantizing the gas chromatograph (GC) peaks that appear during the dehydration reactions of glycerol with alcohols. This problem can be overcome computationally by embedding the carbon-hydrogen-oxygen (CHO) balance optimization in the parameters estimation of the reaction system. A two-stage (TS) parameter estimation method was used to identify ordinary differential equation (ODE) models. This approach minimizes the squared residuals between the derivatives of the fitted values of available measurements and the rate changes of the states, used to estimate the unknown parameters. In this way, the problem of ill-conditioning, encountered in integrating the system equations, can be overcome. The resulting estimates are used as initial guesses for the next stage, in which the final estimated parameters are obtained by traditional minimization of the squared residuals between the estimated states and the measurements. Two examples were examined whose results confirmed the utility of the developed TS parameter estimation method and showed it to be easily implemented with a low requirement for computation time. The first example is a simulation (glycerol ether synthesis from glycerol with TBA) and the second example examines glycerol ether synthesis from glycerol with tert-butyl alcohol at elevated temperatures.

KW - Dehydration reaction systems

KW - Incomplete chromatography data sets

KW - Ordinary differential equation models

KW - Parameter estimation

UR - http://www.scopus.com/inward/record.url?scp=84958757248&partnerID=8YFLogxK

U2 - 10.1016/j.jtice.2015.11.011

DO - 10.1016/j.jtice.2015.11.011

M3 - 文章

AN - SCOPUS:84958757248

SN - 1876-1070

VL - 60

SP - 185

EP - 198

JO - Journal of the Taiwan Institute of Chemical Engineers

JF - Journal of the Taiwan Institute of Chemical Engineers

ER -