Modeling Chemical Reaction Networks

Devvi Sarwinda
Kimia Komputasi – FMIPA
2019
 Contents

1. A Reaction Network
2. Closed and Open Networks
3. Dynamic Behaviour of Reaction Networks
4. Simple Networks
5. Irreversible and Reversible conversions
A Reaction Network
Chemical Reaction Networks
 Closed and Open Networks

◼ These reactions are assumed to be irreversible

Closed Networks Open Networks

 Closed and Open Networks

◼ “Closed” networks: there are no reactions whose product or reactants

lie outside of the network
◼ “Open” networks: reverse
 Dynamic Behaviour of Reactions Network

◼ To predict the time varying changes in species concentration, we need

to know the rates at which reactions occurred.
◼ The rate of reactions depends on the concentration of the reactants and
other conditions
◼ Reactions rate are usually describe under two assumptions
◼ Assumptions 1: please tell it
◼ Assumptions 2 : please tell it
 Reactions Rate

1. The Reactions volume is well stirred

2. Many molecules of each species presents, so we may describe
molecular abundance by concentrations that varies continously .
Law of mass action

◼ The rate of a chemical reaction is proportional to the

product of the concentrations of the reactants

The rate concentration is k[X].

 Simple Networks

Let, a(t) = concentrations of [A] at the time t

Examples 1. Decay

◼ Rate of change [A] = -(rate of reaction)

◼ Using differential equations, we get

◼ This behaviour is referred to exponential decay

 Irreversible Conversion

This reaction is irreversible; molecules of B cannot be

converted back to A. Because no material is exchanged
with the external environment, the system is closed.

◼ Each reaction event consumes a molecule of A and

produces a molecule of B, so we have
rate of change of [A] = −(rate of reaction)
rate of change of [B] = rate of reaction.
 Irreversible Conversion

Let, a(t) = concentration [A] at time t

b(t) = concentration [B] at time t

The reaction system can then be modelled by

In this case it says that a(t) + b(t) = T (constant) for all time t
 Irreversible Conversions

We can write,

confirming that the total concentration a(t) + b(t) does not change with
time.
 Reversible Conversions

Applying the law of mass action we find that

Deteministic Model
 Exercise
1. For instance, consider the set chemicals of reactions

Find rate of changes of each molecules

2. For instance, consider the set chemicals of reactions

Find rate of changes of each molecules