Process Modelling

and Simulation
(CH-18334)
DR . AN A N D MOHA N V E R MA
A S S ISTANT P ROF ESSOR
DE PA RTMENT OF CHE M I CA L E N G INEERI NG
M N N IT A L L A HA BA D, P R AYAGRA J – 2 1 1 004, I N DI A
Introduction to modelling and simulation:
Balance Equations:
The emphasis in an introductory material and energy balances textbook is on steady-state balance equations that have the
following form:

However, we are interested in dynamic balances that have the form:

• The rate of mass accumulation in a system has the form dM/dt, where M is the total mass in the system.
• Similarly, the rate of energy accumulation has the form dE/dt, where E is the total energy in a system.
• If Ni is used to represent the moles of component i in a system, then dNi/dt represents the molar rate of accumulation of
component i in the system.

Note:
• It is important to specify what is meant by system. In some cases, the system may be microscopic in nature (a differential
element, for example), while in other cases it may be macroscopic in nature (the liquid content of a mixing tank, for
example).
• Also, when developing a dynamic model, we can take one of two general viewpoints.
• One viewpoint is based on an Integral balance, while the other is based on an Instantaneous balance.
• Integral balances are particularly useful when developing models for distributed parameter systems, which result in
partial differential equations.
• Another viewpoint is the instantaneous balance where the time rate of change is written directly.
Introduction to modelling and simulation:
Integral Balances:
An integral balance is developed by viewing a system at two different snapshots in time.
• Consider a finite time interval, Δt, and perform material balance over that time interval.

• Mean-value theorems of integral and differential calculus are then used to reduce the equations to differential equations.
• For example, consider the system shown below, where one boundary represents the mass in the system at time t, while the
other boundary represents the mass in the system at t + Δt.
• An integral balance on the total mass in the system is written in the form:
Introduction to modelling and simulation:

where M represents the total mass in the system, while ṁin and ṁout represent the mass rates entering and leaving the system,
respectively. We can write the righthand side of (2.4), using the mean value theorem of integral calculus, as:
Introduction to modelling and simulation:
Introduction to modelling and simulation:
Instantaneous Balances:
Here we write the dynamic balance equations directly, based on an instantaneous rate-of-change:

which is the same result obtained using an integral balance.

• Although the integral balance takes longer to arrive at the same result as the instantaneous balance method, the
integral balance method is probably clearer when developing distributed parameter (partial differential equation-
based) models.
Introduction to modelling and simulation:
Material Balances:
The simplest modeling problems consist of material balances. In this section we use several process examples to
illustrate the modeling techniques used:
Ex. 1: Liquid Surge Tank (Surge tanks are often used to "smooth" flowrate fluctuations in liquid streams flowing
between chemical processes)
Consider a liquid surge tank with one inlet (flowing from process I) and one outlet stream (flowing to process II).
Assume that the density is constant. Find how the volume of the tank varies as a function of time, if the inlet and
outlet flowrates vary. List the state variables, parameters, as well as the input and output variables. Give the necessary
information to complete the quantitative solution to this problem.

The system is the liquid in the tank, the liquid surface is the top
boundary of the system. The following notation is used in the
modeling equations:
Introduction to modelling and simulation:
Integral Method
Consider a finite time interval, Δt. Performing a material balance over that time interval,
Introduction to modelling and simulation:
Instantaneous Method
Here we write the balance equations based on an instantaneous rate of-change:

The total mass of water in the tank is Vρ, the rate of change is d(Vρ)/dt, and the density of the outlet stream is equal to the tank
contents:

which is exactly what we derived using the integral method.

• Given the same set of assumptions the two methods should yield the same model. You should use the approach (integral or
instantaneous) that makes the most sense to you. Instantaneous approach requires the fewest number of steps.
• Notice the implicit assumption that the density of water in the tank does not depend upon position (the perfect mixing
assumption). This assumption allows an ordinary differential equation (ODE) formulation. We refer to any system that can be
modeled by ODEs as lumped parameter systems.
• Also notice that the outlet stream density must be equal to the density of water in the tank.
• This knowledge also allows us to say that the density terms in (2.16) are equal. This equation is then reduced to:

In equation (2.17) we refer to V as a state variable,

Equation (2.17) is a linear ordinary differential equation (ODE), which is and Fi and F as input variables (even though F is an
trivial to solve if we know the inlet and outlet flowrates as a function of outlet stream flowrate). If density remained in the
time, and if we know all initial condition for the volume in the tank. equation, we would refer to it as a parameter.
Introduction to modelling and simulation:
Ex. 2: An Isothermal Chemical Reactor
Assume that two chemical species, A and B, are in a solvent feedstream entering a Iiquid-phase chemical reactor that
is maintained at a constant temperature. The two species react irreversibly to form a third species, P. Find the reactor
concentration of each species as a function of time.
Introduction to modelling and simulation:

where rA, rB, and rP represent the rate of

generation of species A, B, and P per unit
volume, and CAi and CBi represent the
inlet concentrations of species A and B.

Assume that the rate of reaction of A per unit volume is second-order and a function of where k is the reaction rate constant and
the concentration of both A and B. The reaction rate can be written
the minus sign indicates that A is
consumed in the reaction.
Each mole of A reacts with two moles of of B (from the stoichiometric equation) and
produces one mote of P), so the rates of generation of B and P (per unit volume) are:

This model consists of four differential equations

(2.23, 2.31, 2.32, 2.33) and, therefore, four
state variables (V, CA, CB. and CP).
Introduction to modelling and simulation:
Ex. 3: Gas Surge Drum
Surge drums are often used as intermediate storage capacity for gas streams that are transferred between chemical
process units. Consider a drum, where (qi is the inlet molar flowrate and q is the outlet molar flowrate. Here we
develop a model that describes how the pressure in the tank varies with time.
Introduction to modelling and simulation:
Constitutive Relationships: Quick Review
1. Gas Law

2. Chemical Reactions
The rate of reaction per unit volume (mol/volume*time) is usually a function of the concentration of the reacting species. For
example, consider the reaction A + 2B --> C + 3D. If the rate of the reaction of A is first-order in both A and B, we use the
following expression:
Introduction to modelling and simulation:
Reaction rates are normally expressed in terms of generation of a species. The minus sign indicates that A is consumed in the
reaction. It is good practice to associate the units with all parameters in a model. For consistency in the units for rA, we find that
k has units of (vol/mol B* time). Notice that 2 mols of B react for each mol of A. Then we can write:
Introduction to modelling and simulation:
Constitutive Relationships
3. Equilibrium Relationships
Introduction to modelling and simulation:
Constitutive Relationships
4. Heat Transfer

5. Flow-through Valves