Simulation and Modeling: Simulation of Chemical Reaction Using C:

St.Xavier's College

Maitighar, Kathmandu

Nepal

                      

Simulation and Modeling

LAB REPORT -03

                     

 SUBMITTED BY:

VK Pandey

07BScIT043

Theory:

Chemical reaction exhibits dynamic equilibrium. Combination reaction is accomplished by decomposition reaction.

            At steady state condition rate of forward reaction and backward reaction is same.

CH₁+CH₂=CH₃

Let us consider

Amount of CH1=c₁

Amount of CH2=c₂

Amount of CH3=c₃

Rate of increase of c₁,c₂ and c₃ can be expressed as

-dc₁(t)/dt=k₁C₁C₂

-dc₂(t)/dt=k₁C₁C₂

-dc₃/dt=k₂C₁C₂

At time (t)

dc₁(t)/dt=k₂c₃(t) – k₁c₁(t)c₂(t)

dc₂(t)/dt=k₂c₃(t)-k₁c₁(t)c₂(t)

dc₃(t)/dt=-[k₂c₃(t)-k₁c₁(t) +k₂c₃(t)-k₁c₁(t)c₂(t)]

                  =2k₁c₁(t)c₂(t)-2k₂c₃(t)

At time (t+∆t)

c₁(t+∆t)=c₁(t)+[dc1/dt](∆t).

            = c₁(t)+[k₂c₃(∆t)-k₁c₁(∆t).c₂(∆t)]

c₂(t+∆t)=c₂(t)+[k₂c₃(∆t)-k₁c₁(∆t).c₂(∆t)].

c₃(t+∆t)= c₃(t)+[2.k₁.c₁(∆t).c₂(∆t )-2.k₂.c₃(∆t)].