Machine Problem No.

2 PARAMETER ESTIMATION

Objective 1. To solve curve-fitting problems using MS Excel 2. To determine the best model for a given set of data

Problem Statement The experiment applied the use of the computing software in solving the following problems: 1. Ten data points were taken in an experiment in which the independent variable x is the mole percentage of a reactant and the dependent variable Y is the yield. Fit a model with these data. Show all iterations made.

Table 1.1. Experimental Data Points x 20 20 30 40 40 50 50 50 60 70

Y 73 78 85 90 91 87 86 91 75 65

2. Using the same data points in Problem No. 1, use a quadratic model to determine the value of x that maximizes the yield.

3. Consider a reactor operating at the reference state of 220 and 3 atm pressure. An experiment has been designed so that the coded values of the variable are 1, -1 and 0. Perturbations in the operating conditions of 20 for the temperature and 2 atm for the pressure. The x1 and x2, the coded variables, are calculated in terms of the actual operating conditions as follows. x1
( )

x2

Tangara, Neil Patrick P.

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Machine Problem No. 2 PARAMETER ESTIMATION

The following data were collected: Table 3.1. Yield at Various Encoded Variable Values Yield 20.500 60.141 58.890 67.712 77.870 78.933 70.100 Develop a model that best fits the data.

x1 -1 1 -1 1 0 0 0

x2 -1 -1 1 1 0 0 0

Results and Discussion Problem 1. Curve Fitting: Single Variable This problem requires determination of the model (linear, logarithmic, exponential, quadratic, higher order polynomial models) that best represents the given data. Opportunely, Microsoft Excel(R) is able to generate the aforementioned models easily thru the use of the pre-installed Trendline modeling functions.

The results of the iterations made during the determination of the best fit model for the experimental data given in problem #1 are summarized in Table 1.2 below. Table 1.2 Model Fitting via MS Excel Iteration Results Model Fitted Equation Linear Logarithmic ( ) Exponential Power Quadratic Cubic 4th Order Polynomial 5th Order Polynomial R2 0.0345 0.00003 0.0453 0.0011 0.9364 0.9402 0.9598 0.962

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Figure 1.1 below shows the best representation of the given exptl data achieved via fitting a quadratic model. 95

90
85 80 75 70 65 60 0 10 20 30 40 50 60 70 80 Y = 1E-06x5 - 0.0002x4 + 0.0172x3 - 0.6165x2 + 11.869x - 19 R = 0.962

Figure 1.1. 5th Order Polynomial Model: The Best Fit Model Figures 1.2 through 1.8 shows the rest of the iterations made during the development of the best fit model. 95 90 85 80 75 70 65 60 0 10 20 30 40 50 60 70 80 Y = -0.1008x + 86.436 R = 0.0345

Figure 1.2. Linear Model Fit

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Machine Problem No. 2 PARAMETER ESTIMATION

95 90 85 80 75 70 65 60 0 10 20 30 40 50 60 70 80 Y = -0.11ln(x) + 82.504 R = 3E-05

Figure 1.3. Logarithmic Model Fit

95 90 85 80 75 70 65 60 0 10 20 30 40 50 60 70 80 Y = 86.977e-0.001x R = 0.0453

Figure 1.4. Exponential Model Fit

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Machine Problem No. 2 PARAMETER ESTIMATION

95 90 85 80 75 70 65 60 0 10 20 30 40 50 60 70 80 Y = 84.274x-0.009 R = 0.0011

Figure 1.5. Power Model Fit

95 90 85 80 75 70 65 60 0 10 20 30 40 50 60 70 80 Y = -0.0319x2 + 2.6314x + 35.657 R = 0.9364

Figure 1.6. Quadratic Model Fit

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Machine Problem No. 2 PARAMETER ESTIMATION

95 90 85 80 75 70 65 60 0 10 20 30 40 50 60 70 80 Y = 0.0002x3 - 0.0556x2 + 3.599x + 24.008 R = 0.9402

Figure 1.7. Cubic Model Fit

95 90 85 80 75 70 65 60 Y = 4E-05x4 - 0.0065x3 + 0.3663x2 - 7.5482x + 125.8 R = 0.9598

10

20

30

40

50

60

70

80

Figure 1.8. 4th Order Polynomial Model Fit

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Machine Problem No. 2 PARAMETER ESTIMATION

Based from the coefficient of determination R2 of all the iterations made as summarized in Table 1.2, the best fit model to represent the given experimental data is the 5th order polynomial model since it has the R2 value closest to unity (i.e. best fit among others).

Such models eliminate the need to derive the specific rate constant, orders of reactions, and thus the rate law in totality in the course of optimizing the yield of different chemical processes. Once the model is developed, optimization of the yield Y may be carried out by employing a control system that is a function of the mole percentage of one reactant x alone instead of several factors involved in the chemical kinetics of the system, thus, simplifying the design of the control system by minimizing its controlled parameters.

Problem 2. Yield Optimization This problem requires the generation of the quadratic model for the given experimental data and optimization of the parameter Y thru mathematical optimization of the quadratic function derived. Fortunately, Microsoft Excel(R) is able to return the quadratic model. The yield Y is maximized thru the minima-maxima technique done by setting the derivative of the quadratic function equal to zero and obtaining the roots of the equation (i.e. the maximum value of x).

Using the quadratic model shown in Figure 1.6, the yield is maximized with respect to the concentration x by employing the minima-maxima technique. The model is given by equation (1) below. (1) Maximization of the yield Y is carried out by setting its derivative with respect to the concentration x equal to zero. The process of maximization is shown in equation (2).

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(2) The value of x that maximizes Y obtained by solving equation (2) is 41.24451.

The problem demonstrated the benefits of computerized model fitting in the engineering of chemical reactions. It has been shown that the process of optimization becomes relatively easy once the model is developed thru a computing program such as MS Excel. Optimization was in fact carried out in a minimum number of steps.

Problem 3. Multiple Regression Analysis This problem involves the development of a model that is dependent on two variables x1 and x2. In generating such, the multiple regression analysis is used. Opportunely, MS Excel has regression analysis functions that are able to determine regression coefficients.

The results from the multiple regression analysis done on the experimental data from Table 3.1 via MS Excel are summarized in Table 3.2 below. Table 3.2. Regression Statistics Parameter Multiple R R Square Adjusted R Square Standard Error Observations Value 0.685669122 0.470142145 0.205213218 17.72657818 7

Based from the coefficient of determination R2, the relationship between the yield and one or both of the two xs may not be linear. To make it linear, determine the model of the non-linear relationship (i.e. plot the scatter of yield vs. x1 and yield vs. x2) and use a suitable transformation to linearize it. Computer Applications in ChE Page 8

Machine Problem No. 2 PARAMETER ESTIMATION

The resulting regression coefficients from the multiple regression analysis are summarized in Table 3.3 below. Table 3.3. Regression Coefficients Parameter Intercept X Variable 1 X Variable 2 Coefficients 62.02085714 12.11575 11.49025 Standard Error 6.700016781 8.863289092 8.863289092

Based from Table 3.3, the best fit model for the experimental data shown in Table 3.1 is given by equation (3). (3) Such a model allows simple performance evaluation of various chemical engineering equipment (e.g. reactor at a reference state) by considering the actual operating condition parameters (e.g. operating temperature and pressure) thru the use of coded variables x1 and x2. Instead of using complex models, a relatively simple model that is assumed to be linear in two variables is generated, thus, simplifying the quantitative evaluation of the system. However, it must be noted that the derived model does not represent the experimental data very well although it is the best fit for a linear in two variables model. Further use of algebraic transformations must be carried out to ensure linearity amongst the values of yield versus the coded variables x1 and x2.

Conclusion Data representation in every engineering field is carried out through modelling of equations of various forms involving some related parameters and undetermined coefficients which must be derived from experimental data. However, determination of these coefficients, if done by-hand (e.g. applying numerical techniques), often requires long and tedious solutions. Thus, a computing software is desirable in performing parameter estimation in order to minimize and simplify the calculations involved. The machine problem applied the curve fitting

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functions of MS Excel in developing best fit models that represent experimental data that are useful in the chemical engineering aspects of process modelling, optimization, and control.

References A. Choudhury (2009). Multiple Regression Analysis. Retrieved [November 6, 2011] from Experiment Resources:http://www.experiment-resources.com/multiple-regression-analysis.html

M.L. Orlov (1996). Multiple Linear Regression Analysis Using Microsoft Excel. Retrieved [November 6,2011] from Oregon State University Website: http://www.chem.orst.edu/courses/ch361-464/ch464/RegrssnFnl.pdf

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