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# ChE 301 Lecture Notes, Dept. of Chemical Engineering, Univ. of TN, Knoxville - D.

Keffer, 5/29/98 (updated 03/01)

Lecture 31-33 - Rootfinding Table of Contents 31.1 Why is it important to be able to find roots? 31.2 Iterative Solutions and Convergence 31.3 Successive Approximations Code for Successive Approximations in Matlab 31.4 Bisection Method of Rootfinding Code for Bisection Method in Matlab 31.5 Single Variable Newton-Raphson Method Code for Newton-Raphson Method in Matlab 31.6 Single Variable Newton-Raphson - Numerical Approximation to Derivatives Code for Newton-Raphson Method w/ Numerical Derivatives in Matlab 31.7 MATLAB fzero.m - Search and Interpolate 31.8 How Many Roots do nonlinear equations have and how do we find them? 31.9 Single Variable Rootfinding - MATLAB - rootfinder.m 31.10 Single Variable Rootfinding - MATLAB - GUIs Text: Supplementary notes from Instructor 31.1 Why is it important to be able to find roots? Chemical Engineering is a methodical practice. With the computational tools available today, the biggest difficulty in solving a problem should be properly posing the problem. The actual computations required to extract numeric answers should be trivial. There should be no blood, sweat, or tears required in the numerical solution. Perhaps, for many of you, this is not yet the case. At the end of the course, this should be the case. If you can properly pose the problem, you can solve it. This section of the course discusses the theoretical basis of some of these numerical techniques. We then apply the techniques to problems typically presented to the chemical engineer. Then we look at how to use a modern computational tool to solve them. Numerical methods for root-finding have undergone a lot of scrutiny and development with the advent of powerful computers. Computer scientists and mathematicians have teamed up to development powerful algorithms for efficient and accurate root-finding techniques. It is beyond the scope of this course to delve into these state-ofthe-art algorithms, used by such software as MATLAB. However, we will discuss some of the basic algorithms, so you understand the fundamental concepts at work. 31.2 Iterative Solutions and Convergence Our goal is to find the value of x that satisfies the following equation. 1 1 2 5 6 8 9 11 12 14 15 16 21 23

f (x) = 0

(31.1)

where f(x) is some nonlinear algebraic equation. The value of x that satisfies f(x)=0 is called a root of f(x). Therefore, the procedure used to find x is called root-finding. An example of a nonlinear algebraic equation is

f ( x ) = x − exp( − x ) = 0

1

ChE 301 Lecture Notes, Dept. of Chemical Engineering, Univ. of TN, Knoxville - D. Keffer, 5/29/98 (updated 03/01)

All root-finding techniques are iterative, meaning we make a guess and we keep updating our guess based on the value of f(x). We stop updating our guess when we meet some specified convergence criterion. The convergence criteria can be on x or on f(x).

errf ,i = f ( x i )

(31.2)

Since f(x) goes to zero at the root, the absolute value of f(x) is an indication of how close we are to the root. Alternatively we can specify a convergence criteria on x itself. In this case, there are two types of convergence criteria, absolute and relative. The absolute error is given by

errx,i = x i − x i −1
This error has units of x. If we want a relative error, then we use:

(31.3)

errx,i =

x i − x i −1 xi

(31.4)

This gives us a percent error based on our current value of x. This error will work unless the root is at zero. Regardless of what choice of error we use, we have to specify a tolerance. The tolerance tells us the maximum allowable error. We stop the iterations when the error is less than the tolerance. 31.3 Successive Approximations A primitive technique to solve for the roots of f(x) is called successive approximation. In successive approximation, we rearrange the equation so that we isolate x on left-hand side. So for the example f(x) given below

f ( x ) = x − exp( − x ) = 0
we rearrange as:

x = exp( − x )
We then make an initial guess for x, plug it into the right hand side and see if it equals our guess. If it does not, we take the new value of the right-hand side of the equation and use that for x. We continue until our guess gives us the same answer. Successive Approximations Example 1: Let’s find the root to the nonlinear algebraic equation given above using successive approximations. We will use an initial guess of 0.5. We will use a relative error on x as the criterion for convergence and we will set our tolerance at 10-6. iteration 1 2 3 4 5 6 7 x 0.5000000 0.6065307 0.5452392 0.5797031 0.5600646 0.5711721 0.5648629 exp(-x) 0.6065307 0.5452392 0.5797031 0.5600646 0.5711721 0.5648629 0.5684380 relative error 1.0000E+02 1.1241E-01 5.9451E-02 3.5065E-02 1.9447E-02 1.1169E-02 6.2893E-03

2

0037220 -0.9830E-06 3.2246E-07 So we have converged to a final answer of x = 0.5671447 0. Keffer.1710E-05 1.5671430 0.5675596 0.5675596 0.7121E+02 By iteration 5.2461E-06 1.5671434 3.2313E-05 6. Knoxville . f ( x ) = x + ln(x ) = 0 we rearrange as: x = − ln(x ) iteration 1 2 3 4 5 x 0. Since I have included a code.5671477 0.5664095 0. of TN.5671447 0.9119E-01 6.5671354 0. 3 .0000E+02 8.D. This illustrates several key points about successive approximations: Successive Approximation Advantages Disadvantages • • • • simple to understand and use no guarantee of convergence very slow convergence need a good initial guess for convergence My advice is to never use successive approximations.5671430 0.0982E-04 1.5671189 0. The program crashes.5671408 0.5671571 0. Univ.5672772 0. Successive Approximations Example 2: Now let’s try to solve an analogous problem. Use it at your own risk.5671408 0.5671354 0.0037146 -ln(x) 0.2739E-06 7.5684380 0.5815E-03 2.5671477 0.0037220 -0.5221E-04 3. of Chemical Engineering.5671438 0.5664095 0.5671864 0.5671189 0.1902E-04 6.3485E-01 2.5671571 0.9604E-06 2.5000000 0. Dept.3665129 1.7494E-05 3.0265E-03 1. This problem has the same root as the one we just solved.ChE 301 Lecture Notes. As a root-finding method it is completely unreliable.5669072 0.5670674 0.0037146 Does Not Exist relative error 1. a few comments are necessary.3665129 1.5671438 0.5671425 0.5670674 0.1508E-03 6.5669072 0.5671425 0. we see that we are trying to take the natural log of a negative number. which does not exist.567143. A Matlab code which implements successive approximation is given below. 5/29/98 (updated 03/01) 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.6931472 0.5672772 0.7005E-04 2.5671864 0.8280E-05 2. The only reason I present it here is to try to convince you that you should not use it.6931472 0.

In the code we first specify the maximum number of iterations (maxit). At each iteration. since it takes two iterations to generate a relative error. we evaluate xnew and the error. The right-hand side of the equation that we want to solve is given as the last line in the code. 4 . If the maximum number of iterations is exceeded. we do not calculate the error. Then we have a while-loop that executes as long as icount is less than the maximum number of iterations and the error is greater than the tolerance. On the first iteration.D. 5/29/98 (updated 03/01) The code is stored in a file called succ_app. it stores xnew as x0 and reports that value to the user. If the code converges. We initialize the iteration counter (icount) to zero. of Chemical Engineering. We initialize xold to our initial guess.m The code is executed by typing succ_app(x) where x is the numeric value of your initial guess. Knoxville . of TN.ChE 301 Lecture Notes. then we have not converged and the code let’s us know that. Keffer. Dept. the tolerance (tol). Univ. We initialize the error to a high value (err).

'Maybe you should try a better method because Successive Approximations is lame. of TN.err] = succ_app(x0). of Chemical Engineering. xold = xnew. fprintf(1. Keffer. end % x0 = xnew. if (icount >= maxit) % you ran out of iterations fprintf(1. end function x = funkeval(x0) x = exp(-x0).icount. if (icount > 1) err = abs((xnew . Dept. end fprintf(1. 5/29/98 (updated 03/01) % % successive approximations % function [x0. while (err > tol & icount <= maxit) icount = icount + 1. 5 .'The final value of x was %e \n'. maxit = 100. tol = 1.0e-6. Knoxville . fprintf(1.'Sorry.0. xold. icount = 0.\n'. xnew. xnew = funkeval(xold). err).maxit). \n'). You did not converge in %i iterations.xold)/xnew). Univ.D. x0). xold = x0.ChE 301 Lecture Notes. err = 100.'icount = %i xnew = %e xold = %e err = %e \n'.

872800E-04 1.675781E-01 5.640625E-01 5.227376E-03 -1.658203E-01 5. f ( x ) = x + ln(x ) = 0 We will take as our brackets. x + x− xmid = + 2 If f ( xmid ) > 0 .057872E-01 3.943195E-04 2. In the bisection method.000000E+00 7.527718E-03 -8. Bisection Method Example 1: Let’s solve the problem that the successive approximations problem could not solve. namely x − . After we have the brackets.0 > 0 How did we find these brackets? Trial and error or we plot f(x) vs x and get some ideas where the function is positive and negative.500000E-01 5.201251E-03 5. iteration 1 2 3 4 5 6 7 8 9 10 11 12 13 x− 5.201078E-01 2. we find the new midpoint and continue the procedure until we have reached the desired tolerance.675781E-01 5. then we replace x + with xmid .640625E-01 5.783700E-02 -4. where f ( x ) < 0 .500000E-01 2. With our new brackets.903226E-01 1.750000E-01 6.4 Bisection Method of Rootfinding Another primitive method for finding roots which we will never use in practice. Dept. of TN. These two values of x are called brackets. namely x + .0 where f ( x + ) = 1.201251E-03 1.671387E-01 5.097041E-03 1. in which case x − = xmid .675781E-01 5.527718E-03 -8.276207E-05 -1.015983E-02 1.907975E-04 error 4.500000E-01 5.783700E-02 -4. then we know that the value of x for which f ( x ) = 0 lies somewhere between the two brackets. The other possibility is that f ( xmid ) < 0 . namely x + = xmid . Univ.062500E-01 5.936775E-04 6 . If we have brackets.500000E-01 5. 5/29/98 (updated 03/01) 31.201251E-03 1.781250E-01 5. we first must find the brackets.783700E-02 -8.1) We do so by finding a value of x. we then find the value of x midway between the brackets.640625E-01 5.500000E-01 5.1 where f ( x − ) = −2. In the bisection method we still want to find the root to f (x) = 0 (31.194081E-03 3.671387E-01 5.276207E-05 -1.527718E-03 -3.672485E-01 f (x− ) -4.671387E-01 x+ 1.015983E-02 3.278351E-02 4.D.500000E-01 5.432432E-02 1.864865E-02 2.ChE 301 Lecture Notes.000000E+00 5.781250E-01 5. but which you should be exposed to once is called the bisection method.276207E-05 f (x+ ) 1.698113E-01 9.742602E-04 3.089185E-02 1.548520E-03 7.201251E-03 1. Keffer.658408E-03 -1.783700E-02 -4.783700E-02 -4. where f ( x ) > 0 and a second value of x. Knoxville . of Chemical Engineering.231190E-02 6.625000E-01 6.507653E-01 1. x − = 0.673584E-01 5.675781E-01 5.666992E-01 5.203 < 0 x + = 1. We will use a relative error on x as the criterion for convergence and we will set our tolerance at 10-6.710938E-01 5.

f(x).513385E-06 7.671438E-01 5.276207E-05 -3. You must give the code 2 arguments for it to run properly.671430E-01 5. these two values must be legitimate brackets. of Chemical Engineering. Dept.671455E-01 5.468118E-06 1. The equation. of TN.053521E-06 3. 5/29/98 (updated 03/01) 14 15 16 17 18 19 20 21 5.276207E-05 -1. This example illustrates several key points about successive approximations: Bisection Method Advantages Disadvantages • • • • simple to understand and use guaranteed convergence..275270E-06 -3.671387E-01 5. if you can find brackets must first find brackets (i.671936E-01 5. is given as the last line in the code.m The code is executed by typing bisection(xn.684813E-05 4.842641E-05 2. Univ.671524E-01 5.276207E-05 -1. The code is stored in a file called bisection.275270E-06 -9.210704E-05 6.671430E-01 5. 7 .421379E-05 1. Keffer. Since I have included a code.211497E-06 6.026770E-06 1.276207E-05 -1.035750E-07 -9.211497E-06 1.671387E-01 5.035750E-07 1. Knoxville .D. a few comments are necessary. See comments for that code.671421E-01 5.xp) where xn is the numeric value of x which gives a negative value of f(x) and xp is the numeric value of x which gives a positive value of f(x).671661E-01 5.671421E-01 5.671387E-01 5.567143.822717E-07 9.e.468118E-06 2.313133E-05 2.671387E-01 5.390224E-04 6.566930E-07 So we have converged to a final answer of x = 0.671438E-01 5. you need a good initial guess of where the solution is) very slow convergence A Matlab code which implements bisection method is given below.671434E-01 -1. Additionally.671455E-01 5.ChE 301 Lecture Notes.518492E-05 6. The code follows the same outline as the successive approximations code. that we want to find the roots for.

of TN.'icount = %i xn = %e xp = %e fn = %e fp = %e err = %e \n'.'Maybe you should try a better method because Bisection Method is slow as a dog.ChE 301 Lecture Notes.maxit). fp. fprintf(1. err). if (icount >= maxit) % you ran out of iterations fprintf(1.'Sorry. while (err > tol & icount <= maxit) icount = icount + 1. end function f = funkeval(x) f = x + log(x).'The final value of x was %e \n'.\n'. err = 100. xn = xmid. Dept. fn. xmid = (xn + xp)/2. fprintf(1. xn. Knoxville .xp).icount.0. fn = funkeval(xn). end % x0 = xmid.0e-6. x0). You did not converge in %i iterations. \n'). else fn = fmid. fprintf(1. fmid = funkeval(xmid).D. 8 . tol = 1. xp. xp = xmid. of Chemical Engineering. end err = abs((xp . if (fmid > 0) fp = fmid. 5/29/98 (updated 03/01) % % bisection method % function [x0. Univ. icount = 0. maxit = 100.err] = bisection(xn. Keffer.xn)/xp). fp = funkeval(xp).

the Newton-Raphson method fails. Keffer.ChE 301 Lecture Notes. x 2 = x1 − f ( x1) − f ( x 2 ) f ′( x1 ) (31. Dept. Univ.1) where f ( x ) can be any function. a second iteration. we don’t know the roots of f ( x ) . of TN. Therefore. This is a weakness of the method. However because we go to the trouble to give the Newton-Raphson method the extra information about the function contained in the derivative. we see from the equation above that when the derivative is zero. Let’s say our initial guess is x1 . initially. f ′( x1) . f ( x1 ) x 2 = x1 − f ′( x1 ) (31.3) Now. if x 2 is a solution to f ( x ) = 0 . Based on the x1 . Sometimes this is a hassle. Of course. we repeat these iteration using the formula f (xi ) x i+1 = x i − f ′( x i ) until the difference between xi+1 and x i is small enough to satisfy us. 5/29/98 (updated 03/01) 31. The root will not actually be at x 2 .5) The Newton-Raphson method requires you to calculate the first derivative of the equation. Additionally. we can do the Newton-Raphson Method again. The basis of the Newton-Raphson method lies in the fact that we can approximate the derivative of f ( x ) numerically. The NewtonRaphson technique allows you to find solutions to a problem of the form: f (x) = 0 (31. of Chemical Engineering. as with any root-finding method. Let’s say that we want x 2 to be a solution to f ( x ) = 0 .5) In fact.Theory One of the most useful root-finding techniques is called the Newton-Raphson method. the Newton-Raphson method requires a good initial guess of the root.5 Single Variable Newton-Raphson . f ( x1) . it will converge must faster than the previous methods. we estimate the root to be at x 2 . 9 .D. (31. this is just an estimate. We will see this demonstrated in the following example. because we divide by the derivative. Let’s rearrange the equation to solve for x 2 . then f ( x 2 ) = 0 and the equation becomes: This is the Newton-Raphson Method. f ′( x ) . f ′( x1) = df ( x1) f ( x1) − f ( x 2 ) ≈ dx x1 − x 2 (31. Finally. Knoxville .4) x3 = x2 − f (x2 ) f ′( x 2 ) (31.2) Now.

586591E-06 1.5671433 in only four iterations. f ( x ) = x + ln(x ) = 0 The derivative is f ′( x ) = 1 + 1 x We will use an initial guess of 0.D. near the root have to calculate analytical form of derivative blows up when derivative is zero.771848E+00 2.763236E+00 2.877842E-11 f’(xold) 3. Dept. The code follows the same outline as the successive approximations code.763223E+00 xnew 5. Keffer.32 2 −6 2 err3 7.188933E-05 -2.643824E-01 5. The ratio ought to be on the order of 1. Univ. The code is stored in a file called newraph.931472E-01 -7. By that we mean erri+1 ≈ erri2 or erri+1 erri2 ≈1 Quadratic convergence is a rule of thumb.836358E-11 So we converged to 0.000000E+02 4.000000E+00 2. The equations for f(x) and dfdx(x) are given near the bottom of the code. of Chemical Engineering. 5/29/98 (updated 03/01) Newton Raphson Example 1: Let’s solve the problem that the successive approximations problem could not solve.000000E-01 5.83 ⋅ 10−11 = = 0. need a good initial guess for convergence A Matlab code which implements Newton-Raphson method is given below.6 ⋅ 10 err4 ( ) This example illustrates several key points about successive approximations: Newton-Raphson Method Advantages Disadvantages • • • • • simple to understand and use quadratic (fast) convergence.671433E-01 error 1.860527E-03 7.6 ⋅ 10−6 = = 0.32 2 −3 2 err2 4.640861E-03 -1.643824E-01 5.ChE 301 Lecture Notes.671433E-01 f(xold) -1. We will use a relative error on x as the criterion for convergence and we will set our tolerance at 10-6.5.671390E-01 5. Since I have included a code. 7. iteration 1 2 3 4 xold 5.m The code is executed by typing newraph(x) where x is the numeric value of your initial guess of x. We see that for the last three iterations.9 ⋅ 10 err3 ( ) and 1.671390E-01 5. 10 .671433E-01 5. See comments for that code. a few comments are necessary. of TN. Knoxville . the error dropped quadratically.

Dept.err] = newraph(x0).ChE 301 Lecture Notes.'The final value of x was %e \n'. function df = dfunkeval(x) df = 1 + 1/x. if (icount > 1) err = abs((xnew . if (icount >= maxit) % you ran out of iterations fprintf(1. err = 100. df. tol = 1. xold = xnew.D. Knoxville . xold =x0.xold)/xnew). xold. end fprintf(1.'icount = %i xold = %e f = %e df = %e xnew = %e err = %e \n'.maxit). xnew.f/df.0.icount. fprintf(1. while (err > tol & icount <= maxit) icount = icount + 1. f. icount = 0.0e-6. end function f = funkeval(x) f = x + log(x). f = funkeval(xold). end % x0 = xnew. 5/29/98 (updated 03/01) % % Newton-Raphson method % function [x0. x0). of Chemical Engineering. err). Univ. You did not converge in %i iterations. Keffer.\n'.'Sorry. maxit = 100. df = dfunkeval(xold). of TN. 11 . xnew = xold .

Since I have included a code. except we never to have to evaluate the derivative.0.644827E-03 -1. of Chemical Engineering.771912E+00 2.6 Single Variable Newton-Raphson .000000E+02 4. We will use a relative error on x as the criterion for convergence and we will set our tolerance at 10-6.ChE 301 Lecture Notes. Knoxville .862939E-03 7.206407E-05 -2.643810E-01 5.5671433 in only four iterations. This example illustrates several key points about successive approximations: Newton-Raphson with Numerical Approximation of the Derivative Method Advantages Disadvantages • • • • simple to understand and use quadratic (fast) convergence.763282E+00 xnew 5.Numerical Approximation to Derivatives People don’t like to take derivatives. x i +1 = x i − f(xi ) f ′( x i ) (31. Generally I define h as h = min( 0.01) This is just a rule of thumb that I made up that seems to work 95% of the time. of TN.643810E-01 5. Dept. if we are one of those people. we can approximate the derivative at x i using a centered finite difference formula: f ′( x i ) = f (x i + h) − f (x i − h ) 2h where h is some small number. need a good initial guess for convergence A Matlab code which implements Newton-Raphson method is given below.931472E-01 -7. 5/29/98 (updated 03/01) 31.671433E-01 error 1.671433E-01 5.m The code is executed by typing newraph_nd(x) where x is the numeric value of your initial guess of x.5.671433E-01 f(xold) -1. they don’t want to use the NewtonRaphson method.671389E-01 5. just as it did in the rigorous Newton-Raphson method.763295E+00 2. we execute the Newton-Raphson algorithm in precisely the same way.01⋅ x i .671389E-01 5. The code is stored in a file called newraph_nd.5) So. Newton Raphson with Numerical Approximation to the Derivative Example 1: Let’s solve the problem that the successive approximations problem could not solve. 12 .862443E-10 f’(xold) 3. near the root blows up when derivative is zero. Univ.000067E+00 2. a few comments are necessary. f ( x ) = x + ln(x ) = 0 We will use an initial guess of 0.000000E-01 5. Because they don’t like to.697929E-06 1. Using this approximation. Keffer.826496E-10 So we converged to 0.D. iteration 1 2 3 4 xold 5.

The equations for f(x) and dfdx(x) are given near the bottom of the code. See comments for that code. of Chemical Engineering. 13 .D.ChE 301 Lecture Notes. Dept. Knoxville . Univ. Keffer. 5/29/98 (updated 03/01) The code follows the same outline as the Newton Raphson code. of TN.

err = 100. xold. h = min(0. 14 . xold = xnew.01*xold.'The final value of x was %e \n'.0.\n'. if (icount > 1) err = abs((xnew .0. end % x0 = xnew.xold)/xnew).D. err). xold. df = (fp . end function f = funkeval(x) f = x + log(x). You did not converge in %i iterations. f. fprintf(1. 5/29/98 (updated 03/01) % % Newton-Raphson method with numerical approximations to the derivative. xold =x0.fn)/(2*h). Keffer. err).h) fp = funkeval(x+h).'%i %e %e %e %e %e \n'. df. Univ. if (icount >= maxit) % you ran out of iterations fprintf(1. xnew. f = funkeval(xold). end fprintf(1.ChE 301 Lecture Notes. Dept.err] = newraph_nd(x0). fn = funkeval(x-h). icount = 0. of TN.maxit).icount.icount. xnew = xold .0e-6. df = dfunkeval(xold. of Chemical Engineering. function df = dfunkeval(x.'icount = %i xold = %e f = %e df = %e xnew = %e err = %e \n'. %fprintf(1. maxit = 100.01). tol = 1. % function [x0.h). df. f. Knoxville .f/df. while (err > tol & icount <= maxit) icount = icount + 1. x0).'Sorry. xnew.

or an infinite number. 1. 2 and an infinite number of roots.5 2 x 2.5 4 0 -1 -1 -2 0 -2 0 0. Keffer. 16 .5 1 1. you will only find one root at a time.ChE 301 Lecture Notes.5 4 4 4 y=sin(x) y=0 3 y=(x-2) . A nonlinear equation can have 0.5 1 1.D.8 How Many Roots do nonlinear equations have and how do we find them? When dealing with linear algebraic equations. 1. Dept. Knoxville .5 3 3.1 y=0 2 2 3 2 1 1 y 0 y 0. 1.5 1 1. Here are a few examples of nonlinear equations with 0. 2… up through an infinite number of roots. we have no such theory.5 3 3. Which root you locate depends upon your choice of method and the initial guess.5 2 x 2.5 2 x 2. of Chemical Engineering. of TN. 4 4 3 y=(x-2) + 1 y=0 2 3 y=(x-2)2 y=0 2 2 1 1 y 0 y 0. Univ. 5/29/98 (updated 03/01) 31.5 4 0 -1 -1 -2 0 -2 0 5 10 15 20 x 25 30 35 40 When you use any of the numerical root-finding techniques described above. When dealing with nonlinear equations.5 3 3. we could determine how many roots were possible and there were always 0. There is no sure way to tell except by plotting it out.

0 -1.00189 0.40429 0.000477 -0.115942 -0. one of the roots of [ ] ei (31.86789 -2.336356 -0.0 is about -10.312 -10.007479 -0.02145 -0.0 0.001*((x-5)3 * sin (x + 4) -x 2 + 3) The derivative of this function is f(x) = 0.86475 -2.85159 -2.0 Our iterations will be logged in the following table.3179 -10.865 -2.0 -3. let’s start with the one near x = -10.0 (31. Dept. 17 .001(x-5)3 cos (x + 4) + 3(x-5)2 sin (x + 4)-2x In an attempt to find all four roots.86401 -2. iteration 1 2 3 4 5 6 7 8 9 Therefore.312.08439 0.3119 -10.10) xi -10 -10. 5/29/98 (updated 03/01) Example: Let’s find the four roots in the range -12.0 x f(x) = 0.0 -8.86482 -2.04E-05 f(x) in the range between -12.0 for the function depicted in the plot below. Univ. of Chemical Engineering.90107 -2.57246 -2.9) f ′(x) = 0.00012 3.001366 -0.D.0 -6.3105 -10.0 f(x) 1.02959 0.0 -2.2E-05 f ′( x i ) -2.3124 -10.0 f(x) = 0 3.0 and 0. 5.0 -5. Keffer. of TN.0 -10.0 -12. Knoxville .312 f ( xi ) -1.4043 -10.71E-05 -2.8648 -0.ChE 301 Lecture Notes.0 to 0.00034 8.04003 0.2884 -10.00541 0. using the NewtonRaphson method.001*((x-5)3*sin(x+4) -x2 +3) -4.

looks like it’s about -4.108919 0.4814 -0.478 -0.27534 0.04008 0.06781 0. looks like it’s about -7.6E-05 Let’s use the same procedure to find that The third root in the plot of root.02039 -4.00025 0.48172 -0.0726 -0. of TN.114292 0.3051 0.09101 0.15254 0.003739 -0.021133 -0.002132 -0.288929 -0.59976 -0.01783 -0.00068 0.351671 1.463676 -0.0355 0.00016 5.00725 0.01569 0.11361 -7.197855 -0.110616 0.006786 -0.0317 0.1148 f ′( x i ) 0.025059 -0. iteration 1 2 3 4 5 6 7 8 9 Therefore. f ( xi ) -4 -4.01384 -0.06271 0.080009 ei 0.43468 0.405353 -0.359008 -0.346601 1.083121 0.365912 1.0 is about -7.0.00674 0.089963 0.0 and 0.8E-05 2.01783.1148.004981 -0.48292 -0.0272 -4.0272 0.00093 0.04575 0.037139 -0.69022 -1.0 is about -4.05299 0.63824 -1.03E-05 f(x) in the range between -12.001801 -0.261496 -0. Univ.50211 0.01314 -4.000995 -0.0 and 0.01858 -4.15254 -7.087257 0.48105 -0.15E-05 1.041736 -0.34016 0.111654 0.320948 -0. Dept. one of the roots of xi f ′( x i ) -0.116009 0.014052 -0.10192 -0.38238 0.088733 0.013 0.48126 ei -0.11519 -7.02848 0.540601 18 .48122 -0. f ( xi ) -1 -0.ChE 301 Lecture Notes.11485 -7.29703 1.0.000265 f(x) in the range between -12.01665 -4.353041 1.351512 ei -0.08544 0.11859 -7.000214 -6.00348 0. f(x) .351532 1. one of the roots of f(x) .11469 -7.351468 1.66724 -1.0005 -0.70906 -1.033365 -0. iteration 1 2 3 4 5 6 7 8 9 Therefore.35103 1.48042 -0.049648 -0. 5/29/98 (updated 03/01) The second root in the plot of root. looks like it’s about -1.00051 0.00193 0.112862 0.48131 -0. f(x) .000127 -6.0.03001 -0.109713 0.14036 -0. of Chemical Engineering.7385 -1.1029 -7. f ( xi ) Let’s use the same procedure to find that xi -7 -7.047553 Let’s use the same procedure to find that The fourth root in the plot of root.04923 -0.030184 -0.00158 0.000479 -0. iteration 1 2 3 4 5 6 7 8 9 10 11 12 13 14 xi f ′( x i ) 0.D. Keffer.72492 -1.01758 -4.027447 -0. Knoxville .0181 -4.

0179 -0. Knoxville . This scheme is based on the 19 .8695 MATLAB is using a different technique than Newton-Raphson.1148 -4. Keffer. if we look at the plot of f ′(x) . and the tolerance.1) Func evals x f(x) Procedure 1 -10 -1.1148 -7.3120 -7.10396 search 4 -9.04003 initial 2 -9. This method can find the root near -1.1148 -7.001*((x-5)^3*sin(x+4) .x^2 + 3)'.292 -0.118096 -0.1.e-6) x = -10.07671 0.80091 search 3 -10. x = fzero('0. we see that there is a root at about x = 1.3120 Changing only the second input.x^2 + 3)'.6 -2.1.D. MATLAB uses an iterative interpolation scheme to find the solution. We can get an idea for what sort of algorithm MATLAB is using by including a fourth input in the fzero function. of TN. 5/29/98 (updated 03/01) 15 -1.ChE 301 Lecture Notes.e-6. Why is this the case? Well. from the plot of f(x) . Examples using the above function: x = fzero('0.35963e-005 interpolation interpolation interpolation interpolation x = -10. sometimes they don’t.0179 -4. you can use the fzero function.4 0. However.312 -7. we can arrive at the data in this table: initial guess -11 -10 -9 -8 -7 -6 -5 -4 -3 -2 -1 0 final answer -10.001*((x-5)^3*sin(x+4) . Dept.0713853 -10. we see that the derivative is close to zero there. the initial guess. Since the derivative is close to zero at that root. -10.8695 -0.320508 search Looking for a zero in the interval [-9.0. of Chemical Engineering. sometimes things work.3120 -10.0179 -4. That’s life.59435 Very quickly we see this doesn’t work.3120 MATLAB scans the local area around our initial guess until it finds a change in sign for f(x) . the Newton-Raphson Method cannot find it.3117 -0.-10.05375 search 5 -10.71716 -1.0.-10.4] 6 7 8 9 -10. Once it finds that change in sign. We can repeat this problem in MATLAB. It has shot us off to some other root.1941 -0.8695 -0. the initial guess.3120 -10. f(x) . The three inputs are the function.312 4.04806e-007 -10.00106494 -10. Univ. This gives us a trace of the fzero solution path.2828 -0.6.

Then f(x) = 0 . If the equation is linear. Knoxville . 5/29/98 (updated 03/01) method of bisection which works if you have an upper and lower bound for the solution. the equation was non-linear.0 ). iteration 1 2 3 The first value of iteration.D. of Chemical Engineering.12) xi 0 -0. of TN. In the above example. the NRM takes one iteration to converge to the exact solution.66667 f ( xi ) 2 0 0 f ′( x i ) 3 3 3 ei -0. The NRM solves linear equations exactly in one 20 . For example. Keffer. f ( x) = 3x + 2 = 0 f ′( x ) = 3 Let’s have an initial guess of 0.66667 -0. = 10.11) (31. (31.4 ) and negative at another point ( x = 10. which you do when. Univ.66667 0 x after our initial guess is the exact answer. Dept. you have f(x) positive at one point ( x somewhere between them.ChE 301 Lecture Notes. One more thing about the Newton Raphson Method.

at the end. Univ. We can get an initial guess for this value from the ideal gas law. Keffer at UTK.m On the website. then the program chooses some (perhaps unhelpful) default limits. % Pa f = R*T/(x-b)-a/x^2 . given the initial estimate.m file is given above. The description for how to use the file can be obtained by opening MATLAB.9 Single Variable Rootfinding . V RT 8. The equation to be solved by rootfinder must be located in the file fnctn. This code will combine the rootfinding techniques of the intrinsic MATLAB function. liquid. there is a code called rootfinder. The fnctn. you give the value of the function of interest. such as finding the roots of the van der Waal’s equation of state. with the plotting capabilities of MATLAB.rootfinder. Or. % K P = 101325. It doesn’t matter how complicated the fnctn. 1998 So. the file fnctn. An example: Let’s find the three roots (the vapor.ChE 301 Lecture Notes.314.D.xstart.m.MATLAB .184*10^-5.10) this would find the root nearest your initial guess of 1 and then plot the function from 0 to 10. Dept. function f = fnctn(x) % van der Waal's equation of state a=0. putting markers at the point of your initial guess as well as at the converged root. fzero. It will plot the function in the range xstart to xend. Keffer. First we find the vapor root. % J/mol/K T=98. of Chemical Engineering.00804 n P 101325 21 . written by Dr. Knoxville . at the MATLAB command line interface. Author: David Keffer Date: October 22. of TN. xo.001*((x/4-5)^3*sin(x/4+4) . rootfinder(1. and typing help rootfinder This yields: rootfinder(xo.m file is so long as.1381. If you omit the limits of plotting.P. if you entered. The function must be given in the file fnctn.m file.xend) rootfinder will find the root of a single non-linear algebraic equation. for example.m Any and all of the arguments to rootfinder are optional. % m^3/mol R=8.(x^2)/16 + 3)*exp(-x/40).m.0. % m^6/mol^2 b=3.314 ⋅ 98 = = = 0. moving to the directory where you have downloaded the rootfinder. and intermediate molar volume) of the van der Waal’s equation of state. It can be as simple as: function f = fnctn(x) f = 0. 5/29/98 (updated 03/01) 31.m can be more complicated.

1 0 -1 0 4 5 6 7 x 8 9 10 11 x 10 -5 x 10 1.00790121184303 Here the second and third arguments are just lower and upper limits on the x-axis of the plot. let’s find the intermediate roots.02 0.1*b.08 0.07 0.0e-1) ans = 0.5 -1 -1.5 -2 1 2 3 4 5 x 6 7 8 9 10 x 10 -4 22 . Keffer. Dept.1.1. let’s find the liquid root.06 0. 5/29/98 (updated 03/01) >> rootfinder(0.01 0.05 x 0. of TN.1.0e-3) ans = 1.0e-3. Second. In the plot. which is somewhere between the two roots we have already found.ChE 301 Lecture Notes.246507385109214e-005 Last.0e-4) ans = 4.D.1.2*b. of Chemical Engineering. which is probably about 20% larger than the parameter b » b = 3. >> rootfinder(1. Knoxville . » rootfinder(1.008.1.09 0.0e-3.184*10^-5.0e-4.1.5 6 1 0.5 0 f(x) -0.04 0. Univ.03 0.293375218680640e-004 x 10 7 5 x 10 16 14 12 10 7 6 5 4 8 f(x) 3 f(x) 6 2 4 1 2 0 -2 3 0. the blue square is the initial guess and the red star is the root.

of Chemical Engineering. Univ.D. Keffer. 23 .ChE 301 Lecture Notes. Dept. 5/29/98 (updated 03/01) Having the plots available helps us locate good initial guesses for the three roots to van der Waal’s equation of state. of TN. Knoxville .

not a root-finding technique. A root-finding technique solves f (x) = 0 A minimization technique simply finds a local minima of f(x). This GUI. located at: http://clausius. try an initial guess. Dept. A minimization routine uses the absolute value of the function to find the smallest value of the function. of Chemical Engineering. Root-finding techniques use the function itself to find the root. you type: >>aesolver1_gui at the command line prompt to start the GUI. Then. 5/29/98 (updated 03/01) 31. There is a GUI for rootfinding.10 Single Variable Rootfinding . developed by Dr. If one of the methods doesn’t work. The purpose of the GUI is to be self-explanatory.engr. A minimization routine can be used to find the root of a function. you can read about it in their book. they are bracketing routines (like Bisection) that search for the lowest value of f(x) that they can find. titled aesolver1_gui. which makes using codes simpler.ulib. Knoxville . Keffer.org/webRoot/Books/Numerical_Recipes/ . the best existing resource for numerical methods. The GUI offers multiple methods because each method has strengths and weaknesses. Keffer. which in a root-finding problem is always zero. You can choose one of four methods to find the root • • • • fzero. Generally we think of a local minima as being defined as the x where f ′( x ) = 0 However in these minimization methods. when you are in the directory where you extracted the files. of TN.ChE 301 Lecture Notes. You have to download and unzip the GUI. if you take the absolute value of the function. Univ.MATLAB . I just make a few comments here. This book happens to be available on-line for free at http://www. If none of them work.edu/webresource/index.utk. 24 .m (search and interpolate) Newton Raphson with Numerical Approximations to the Derivative Brent’s Line Minimization without derivatives Brent’s Line Minimization with derivatives These last two methods are taken from Numerical Recipes. try another one. If you are interested about Brent’s line minimization. The equation to be solved can either be into this GUI directly. solves 1 algebraic equation and provides a plot.GUIs A GUI (pronounced gooey) is a graphical user interface. Brent’s Line Minimization is a minimization routine. An example: Consider the function f ( x ) = x + ln(x ) The function and its absolute value are plotted below.html .D.

5 -1 -1 -1.5 x 0.5 -0.7 0.8 0.567154 25 .1 -2 0. Knoxville .5 1.5 x 0.8 0.2 0.9 1 f(x) = x+ ln(x) f(x) = |x+ ln(x)| Root-finding on the plot on the left or minimization of the plot on the right.5 -2 0. Dept. Keffer.3 0. of TN.6 0.7 0.D. Univ. of Chemical Engineering. yields the same result. namely the root is located at 0.4 0. 5/29/98 (updated 03/01) 2 2 1.6 0.9 1 x + ln(x) 0.3 0.2 0.5 1 1 0.ChE 301 Lecture Notes.5 -1.5 |x + ln(x)| 0.1 0.5 0 0 -0.4 0.