Volume 1, No.

5, May 2013

Journal of Global Research in Mathematical Archives

RESEARCH PAPER

Available online at http://www.jgrma.info

MATHEMATICAL MODELLING IN BRUSSELATOR CHEMICAL DYNAMICS

SYSTEM USING HOMOTOPY ANALYSIS METHOD
A. Jayalakshmi$, K. Indira #, M, Prabha Devi#, L. Rajendran #
$ Department of Mathematics, Seethalakshmi Achi College for Women Pallathur - 630 107
#
Department of Mathematics, The Madura College, Madurai-625011, Tamilnadu, India.

Abstract:The Brusselator equations, originally studied as a model for chemical dynamics, exhibit a wide range of behavior. In this paper, a
powerful analytical method, called Homotopy analysis method (HAM) is used to solve the system of nonlinear differential equations.
Furthermore, in this work the numerical simulation of the problem is also reported using Scilab/Matlab program. Our analytical results are
compared with simulation results. A good agreement between analytical and numerical results is noted.

Keywords: Chemical dynamics; Mathematical modeling; Brusselator equation; Non-linear reaction- diffusion equation; Homotopy analysis
method.

1 INTRODUCTION

The Brusselator model is a famous model of chemical reactions with oscillations.It was proposed by Prigogine and Lefever in
1968[1, 2]. The reaction mechanism to be studied, commonly called the Brusselator, is an example of an autocatalytic, oscillating
chemical reaction [3]. The Brusselator equation was introduced by Prigogine and Lefever [4]. It describes activation and
depletionreaction is mechanism of a chemical reaction [5-8]. This chemical an auto-catalytic reaction in which one of the reactant
will generate itself as the reaction proceeds [9].The reaction mechanism to be studied, commonly called the Brusselator, is an
example of an autocatalytic, oscillating chemical reaction. An autocatalytic reaction is one in which a species acts to increase the
rate of its producing reaction. In many autocatalytic systems complex dynamics are seen, including multiple steady-states and
periodic orbits.The dynamics and chemistry of oscillating reactions has only been the subject of study for the last 50 years,
starting with the work of Belousov [2]. Belousov was studying the Kreb's cycle when he stumbled upon an oscillating system. He
witnessed a mixture of citric acid, bromate, and cerium catalyst in a sulfuric acid solution undergoing periodic color changes.
These changes indicated thecyclic formation and depletion of differently oxidized cerium species [10]. The scientific
communityof the time believed that oscillations in a chemical system were disallowed by thermodynamic laws, so Belousov's
work [2] remained unpublished for years.In 1961, ten years after Belousov's initial experiments, new work was initiated by
Zhabotinskii [2]. He quickly reproduced Belousov's results, and soon began working on a similar systems using malic or malonic
acids as reductants. The system oscillations were measured by observing the optical density and the electrical potential of the
solution as the oscillations occured. Zhabotinskii demonstrated that Ce (III) and Ce (IV) were the cycling species, and he

proposed a mechanism for how these cycles occurred. Equations (1) and (2) show the simplified mechanism.

Tel.: +91 0452 – 4208051; fax: +91 0452 – 2675238.

E – mail address: raj_sms@rediffmail.com. (L. Rajendran)
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Ce(III) Ce(IV ) (1)

Ce(IV ) + CHBr(COOH)2 Ce(III) + Br + otherproducts (2)

Equation (1) is autocatalyzed by BrO3 and strongly inhibited by Br ions. Therefore, as Ce (IV)
is produced in equation (1) the rate of equation (2) increases. This results in a high concentration

of Br which inhibits and slows equation (1). First Ce (IV) concentrations drop, then Br concentrations drop, and the cycle
begins again [3].

Robb [12] has derived an approximation to the solution of the non-linear brusselator equations governing the problem using time
integration method. In this paper we have derived an analytical expression for the dimensionless concentration of intermediates
variables T(x) and C(x) for all values of parameters using Homotopy analysis method.

2 Mathematical formulation and analysis of the problem

2.1 Mathematical formulation

The differential equations for the Brusselator equations are [12]

2
T
D1 ( 1)T T 2C 0, (3)
x2
2
C
D2 T T 2C 0, (4)
x2

The above equation can be written as follows:

d 2T T 2C
lT 0, (5)
dx 2 D1 D1

d 2C T 2C T
0, (6)
dx 2 D2 D2
1
where α ,β are the constant parameter and D1, D2 are the diffusion coefficients and l .The
D1
Transformed boundary conditions are
T(0,t)=T(1,t)=α, (7a)
C(0,t)=C(1,t)=m, (7b)
where m is the constant parameters.
3 MATHEMATICAL MODELING IN BRUSSELATOR CHEMICAL DYNAMICS SYSTEM USING HOMOTOPY
ANALYSIS METHOD

3.1 HOMOTOPY ANALYSIS METHOD

The Homotopy analysis method (HAM) [13-22] is a general analytic method to get series solutions of various types of nonlinear
equations, including ordinary differential equations, partial differential equations and coupled non-linear equations. The HAM

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provides an analytical solution in terms of an infinite power series. Unlike perturbation methods, the HAM is independent of
small/large physical parameters. More importantly, different from all perturbation and traditional non-perturbation methods, the
HAM provides us a simple way to ensure the convergence of solution series. Besides, different from all perturbation and previous
non-perturbation methods, the HAM provides us with great freedom to choose proper base functions to approximate a nonlinear
problem [14, 19]. Liao’s book [14] for the Homotopy analysis method was first published in 2003. Now, more and more
researchers have been successfully applying this method to various nonlinear problems in science and engineering. In this paper
we employ HAM to solve the nonlinear differential equations (Eqs.5 and 6). The basic concept of Homotopy analysis method is
given in Appendix A.

3.2 SOLUTION OF BOUNDARY VALUE PROBLEM USING THE HOMOTOPY ANALYSIS METHOD

Using (HAM) method (Appendix B). We obtained the analytical expression corresponding to the concentrations of intermediate
variables T(x) and C(x) as follows:

(1 2 ) lx l l l lx lx
(e 1)(e e ) (e 1)(e e )
( 1)
l 2 l
h (1 e ) (e 1) 2
Tx 2 l l l l
(e l x ) 1 e l
e 2 lx
e l 1 2x

( 1) (e e ) (e e )
(8)
l l
2 (1 e )(e 1) lx l l l lx lx
l l
(e 1)(e e ) (e 1)(e e )
( 1) (e e )
l
l l
(1 e )(e l x ) (e l
1)(e lx
) (e l
e l
)
( 1)(e e )

l
1 (1 e ) 2 (e 2 l x e 2 lx
) (e l
1) 2 (e 2 l
x e 2 lx

l l
h 2 2
m 4l (e e )2
C ( x) m
D2 ( 1) 2 (1 e l
)(e l
1) 1 (1 e l ) 2 (e l 1) 2
l l
(x2 x) (1 x)
(e e )2 4 (e ( l e l ) 2
2 l lx l lx
(1 e )e (e 1)e 2 m
l l
1
h l (e e ) ( 1)
(9)
D2 ( 1) 1 m 2 m
(x2 x)
2 1 l 1

4 NUMERICAL RESULTS AND DISCUSSION

4.1 Numerical simulation
In order to investigate the effect of reaction mechanism, the system of differential equations (Eqs. (5)-(6)) are also solved by
numerical methods. The function pdx in Scilab/Matlab software which is a function of solving PDE is used to solve these
nonlinear equations. The Scilab/Matlab program is also given in Appendix C. To show the efficiency of the reaction mechanism,

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our results are compared with the numerical solution (Scilab/Matlab program) in Fig. (1) and (2) by using Homotopy analysis
method.

4.2 DISCUSSION
Eqs. (5) and (6) are the new and simple analytical expressions of concentrations of the bursselator chemical dynamics using
Homotopy analysis method for the boundary conditions (7a) and (7b). From Fig. 1 it is inferred that concentration of intermediate
variable T(x) is maximum at x=0 and x=1 and it is touches the minimum value 0.5 to 0.6. The concentration of intermediate
variable T(x) increases when β decreases. From Fig. 2 represented the dimensionless distance x versus the concentration of
intermediate variable C(x) for various values of parameters from the figure observed that the concentration is minimum. The
maximum values of concentration of intermediate variable C(x) occurs at x=0.5. The concentration of intermediate variable C(x)
occurs when β increases. Fig. (3) and (4) represents the three dimensionless concentrations of intermediate variable T(x) and C(x)
for some fixed values of constant parameters.

5 CONCLUSIONS

Non-linear partial differential equations in brusselator problem have been solved analytically. Analytical expression is derived by
using Homotopy analysis method. The concentrations for chemical reaction for all values are also derived using Homotopy
analysis method. This method is an extremely simple method and it is also a promising method to solve other non-linear
equations. This analytical result will be useful to steady state the behavior of chemical dynamics system and adjust the length of
the constant parameter values. It gives the good agreement with simulation results.

Acknowledgements
This work was supported by the University Grants Commission (F. No. 39-58/2010(SR)), New Delhi, India. The authors are
thankful to The Principal, The Madura College, Madurai and The Secretary, Madura College Board, Madurai for their
encouragement.

Appendix A
BASIC IDEA OF LIAO’S HOMOTOPY ANALYSIS METHOD

Consider the following differential equation [23]:

N[u(t )] 0 (A.1)
where, Ν is a nonlinear operator, t denotes an independent variable, u(t) is an unknown function. For simplicity, we ignore all
boundary or initial conditions, which can be treated in the similar way. By means of generalizing the conventional Homotopy
method, Liao constructed the so-called zero-order deformation equation as:
(1 p) L[ (t; p) u 0 (t )] phH (t ) N [ (t; p)] (A.2)

where p [0,1] is the embedding parameter, h ≠ 0 is a nonzero auxiliary parameter, H(t) ≠ 0 is an auxiliary function, L is an
auxiliary linear operator, u 0 (t) is an initial guess of u(t) and (t : p) is an unknown function. It is important, that one has great
freedom to choose auxiliary unknowns in HAM. Obviously, when p 0 and p 1 , it holds:
(t ;0) u 0 (t ) and (t;1) u (t ) (A.3)

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respectively. Thus, as p increases from 0 to 1, the solution (t; p) varies from the initial guess u0 (t ) to the solution u(t).
Expanding (t; p) in Taylor series with respect to p, we
have:

(t; p) u0 (t ) u m (t ) p m (A.4)
m 1

where
m
1 (t; p)
u m (t ) (A.5)
m! pm p 0

If the auxiliary linear operator, the initial guess, the auxiliary parameter h, and the auxiliary function are so properly chosen, the
series (A.4) converges at p =1 then we have:

u(t ) u0 (t ) u m (t ) . (A.6)
m 1

Define the vector

un {u 0 , u1 ,..., u n } (A.7)
Differentiating Eq. (A.2) for m times with respect to the embedding parameter p, and then setting
p = 0 and finally dividing them by m!, we will have the so-called mth-order deformation equation as:

L[u m mum 1 ] hH (t ) m (u m 1) (A.8)

where
m 1
1 N[ (t; p)]
m (u m 1) |p 0 (A.9)
(m 1)! pm 1
and
0, m 1,
m (A.10)
1, m 1.
1
Applying L on both side of Eq. (A.8), we get

u m (t ) m u m 1 (t ) hL 1[ H (t ) m (u m 1 )] (A.11)

In this way, it is easily to obtain u m for m 1, at M th order, we have

M
u (t ) u m (t )
m 0

When M , we get an accurate approximation of the original Eq. (A.1). For the convergence of the above method we refer
the reader to Liao [14]. If Eq. (A.1) admits unique solution, then this method will produce the unique solution. If Eq. (A.1) does
not possess unique solution, the HAM will give a solution among many other (possible) solutions.

Appendix B

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Analytical solutions of non-linear Eqs. (5) and (6)

In order to solve Eqs. (5), (6) by means of the HAM, we first construct the equation as follows:

d 2T ( 1) d 2T ( 1)
(1 p) T ph T T 2C (B.1)
dx 2 D1 D1 dx 2 D1 D1

d 2C d 2C T 2C T
(1 p) ph (B.2)
dx 2 dx 2 D2 D2
The approximate solutions of Eqs. (B.1)-(B.2) are as follows

T x T0 pT1 p 2T2 ...

(B.3) C x C0 pC1 p 2 C 2 ... (B.4)

Substituting (B.3) in Eq. (B.1) and (B.4) in Eq.(B.2) equating the like powers of p we get

d 2T0
p0 : lT0 0 (B.5)
dx 2 D1
2
1 d 2T0 d 2T hT0 C0
p : lT1 lT0 h 20 h hlT0 0 (B.6)
dx 2 D1 dx D1 D1

d 2 C0
p0 : 0 (B.7)
dx 2
2
d 2C1 d 2 C0 d 2 C0 hT0 C0 h T0
p1 : h 0 (B.8)
dx 2 dx 2 dx 2 D2 D2
The boundary conditions Eq.(5) becomes
T0 , C0 m when x=0 (B.9)

T1 0, C1 0 when x=0 (B.10)

From Eqs.(B.5), (B.7) and from the boundary conditions (B.9) we get,

l lx l lx l l
T0 x l l
(1 e )( e ) (e 1)( e ) (e e ) (B.11)
( 1)( e e )

C0 x m (B.12)

Substituting the values of T0 , C0 in Eqs. (B.6), (B.8) and solving the equations using the boundary conditions (B.10) we obtain

the following results:

(1 2 ) lx l l l lx lx
(e 1)(e e ) (e 1)(e e )
( 1)
l 2 l
h (1 e ) (e 1) 2
T1 x 2 l l l l
(e l x ) 1 e l
e 2 lx
e l 1 2x
(B.13)
( 1) (e e ) (e e )
l l
2 (1 e )(e 1) lx l l l lx lx
l l
(e 1)(e e ) (e 1)(e e )
( 1) (e e )
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l
1 (1 e ) 2 (e 2 l x e 2 lx
) (e l
1) 2 (e 2 l
x e 2 lx

l l
h 2 2
m 4l (e e )2
C1 x ( B.14)
D2 ( 1) 2 (1 e l
)(e l
1) 1 (1 e l ) 2 (e l 1) 2
l l 2
(x 2 x) (1 x)
(e e ) 4 (e ( l e l ) 2
2 l lx l lx
(1 e )e (e 1)e 2 m
l l
1
h l (e e ) ( 1)
D2 ( 1) 1 m 2 m
(x 2 x)
2 1 l 1

Adding Eqs. (B.11) and (B.13), we get Eq. (8) in the text. Similarly we get Eq. (9) in the text.
Appendix C
Scilab/Matlab program to find the numerical solution of nonlinear Eqs. (5) and (6):
function pdex4
m = 0;
x =linspace(0,1);
t=linspace(0,100000);
sol = pdepe(m,@pdex4pde,@pdex4ic,@pdex4bc,x,t);
u1 = sol(:,:,1);
%u2 = sol(:,:,2);
figure
plot(x,u1(end,:))
title('u1(x,t)')
xlabel('Distance x')
ylabel('u1(x,2)')
%------------------------------------------------------------------
figure
plot(x,u2(end,:))
title('u2(x,t)')
xlabel('Distance x')
ylabel('u2(x,2)')
% --------------------------------------------------------------
function [c,f,s] = pdex4pde(x,t,u,DuDx)
c = [1; 1];
f = [1; 1] .* DuDx;
a=0.25;
b=0.65;
d1=0.01;
d2=0.02;
F=(a/d1)-(((b+1)/d1)*u(1))+(((u(1)^2)*u(2))/d1);
F1=((b*u(1))/d2)-((u(1)^2*u(2))/d2);
s=[F; F1];
% --------------------------------------------------------------
function u0 = pdex4ic(x);
u0 = [1; 1];
% --------------------------------------------------------------
function [pl,ql,pr,qr]=pdex4bc(xl,ul,xr,ur,t)
pl = [ul(1)-0.25;ul(2)-2];
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ql = [0; 0];
pr = [ur(1)-0.25;ur(2)-2];
qr = [0; 0];

APPENDIX D
Nomenclature
Symbols:
T concentration of intermediate variable
C concentration of intermediate variable
x dimensionless distance
D diffusion coefficients
D2 diffusion coefficients
α constant parameter
β constant parameter
m constant parameter

REFERENCES
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[2] J.J. Tyson, The Belousov-Zhabotinskii reaction, Lecture notes in biomathematics 10, Springer-Verlag, Heidelbeg, (1976).
[3] Shaun Ault, Erik Holmgreen, Dynamics of the brusselator, march 16, (2003).
[4] I.Prigogine, R. Lefever, Summary-breaking instabilities in dissipative systems, J. Chem. Phys. 48 (4) (1968) 1695-1700.
[5] A. M. Turing, The chemical basis of morphogenesis, Phil. Trans. R. Soc. London B 237 (641) (1952) 37-72.
[6] K.J.Brown, F.A. Davidson, Global bifurcation in the brusselator system, Non-linear Anal.-Theor. Meth. App. 24 (12)
(1995) 1713-1725.
[7] T. Erneux, E. Reiss, brusselator isolas, SIAM J. Appl. Math. 43 (1983) 1240-1246.
[8] T. Kolokolinkov, T. Erneuxa, J. weib. Mesa-type patterns in the one-dimensional brusselator and theis stability, Physica D.
214 (1) (2006) 63-77.
[9] G.Meinhardt, Models of biological pattern formation, London academic press, (1982).
[10] Strogatz, H.Steven, Non-linear dynamics and chaos, West view press, (1994).
[11] Janpou Nee, A note for the solution of the brusselator equation, General education center, ChienKuo technology
university, Changhua, 500, R.O.C.
[12] D. L. Ropp et al. Studies of the accuracy of time integration methods for reaction-diffusion equations, J. Comput. Phys. 194
(2004) 544-574.
[13] S. J. Liao, The proposed Homotopy analysis technique for the solution of nonlinear Problems, (1992).
[14] S. J. Liao, Beyond perturbation: Introduction to the Homotopy analysis method. Boca Ranton, Chapman and Hall/CRC
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[15] S.J. Liao, Int. J. Nonlinear. Mech., 32 (1997) 815 - 822.

[16] S.J. Liao, Int. J. Nonlinear. Mech., 34(4) (1999) 759 - 778.

[17] S.J. Liao, J. Fluid Mech., 385 (1999) 101 - 128.

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[18] S.J. Liao, Appl. Math. Comput., 147 (2004) 499 - 513.

[19] S.J. Liao, Y. Tan, Stud. Appl. Math., 119 (2007) 297 - 355.

[20] S.J. Liao, Beyond perturbation: a review on the basic ideas of the Homotophy analysis method and its
applications. Adv. Mech., 38(1) (2008) 1 - 34.

[21] S.J. Liao, Homotopy analysis method in nonlinear differential equations, Springer and Higher Education Press, Heidelberg
& Beijing, (2012).

[22] K. Indira, L. Rajendran, ISRN Physical Chemistry, 2013, (2013), 1- 12.

[23] G. Domairry,M. Fazeli, Commun. Nonlinear Sci. Numer. Simul., 14 (2009) 489-499.

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 A. Jayalakshmi et. al., Journal of Global Research in Mathematical Archives, 1(5), May2013, 31-43

Figures

Fig.1

Fig. 1 The concentration of intermediate variable T(x) versus dimensionless distance x for the various values of parameters . Key
to the graph: ( ) represents the analytical solution of the Eqs. (5) and (…) represents the numerical simulation.

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 A. Jayalakshmi et. al., Journal of Global Research in Mathematical Archives, 1(5), May2013, 31-43

Fig.2

Fig. 2 concentration of intermediate variable C(x) versus dimensionless distance x for the various values of parameters. Key to the
graph: ( ) represents the analytical solution of the Eq. (6) and (…) represents the numerical simulation.

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 A. Jayalakshmi et. al., Journal of Global Research in Mathematical Archives, 1(5), May2013, 31-43

Fig. 3

Fig .3 plot of three dimensionless concentration of intermediate variable T(x) is calculated using Eqs. (5) for some fixed values of

constant parameters.

Fig. 4

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 A. Jayalakshmi et. al., Journal of Global Research in Mathematical Archives, 1(5), May2013, 31-43

Fig .4 plot of three dimensionless concentration of intermediate variable C(x) is calculated using Eqs. (6) for some fixed values of

constant parameters.

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