Modeling & Simulation in

Chemical Engineering
Prerequisite: CHE 232
Lecture(4)
 2- Energy equation
Required :Mathematical model

In an open system, energy can enter and leave with mass flowing in and
out, in addition to the usual energy transfer mechanisms of heat
transfer and work. Also, the energy stored inside the system can change
due to an increase or decrease of mass in addition to changes due to
changing state (for example, an increase or decrease in temperature.)
Of course, overall energy is still conserved.
Basis: “Energy Balance equation”

Flow of internal , kinetic and Flow of internal , kinetic and

potential energy into system potential energy out system
by convection and diffusion by convection and diffusion

Important

Heat added to the system by Work done by system on

conduction , radiation and surroundings
reaction

Each term in equation has this

Time rate of change of unit
internal, kinetic and potential BTU, J
energy inside system (energy/time)
 Notes:
In case of energy balance equation we must define the nature of the flow :
• Mass flow rate or volume flow rate
• Liquid or vapor phase
For liquid system → volume flow rate

Liquid (F₀) → Macroscopic system → Liquid (F)

[F ρ Cp T]in – [ F ρ Cp T] out + Q + QG = d (ρ V Cp T)/ dt

❖ Cp : heat capacity at constant pressure

❖ QG : heat of reaction
QG
For non For
reactive reactive
system system
=0.0 ≠0.0
• for endothermic reaction, QG = k CR V ʎ
• for exothermic reaction, QG = - k CR V ʎ
• CR : concentration of the reactant
❖ Q : any form of energy except heat of reaction, may be includes :
Convection (U A ΔT), Conduction and Radiation.

For liquid system → mass flow rate

Liquid (m) → Macroscopic system → Liquid (m)

[mCp T]in – [ mCp T] out + Q + QG = d (ρ V Cp T)/ dt

 For liquid & vapor system → volume flow rate

Liquid → Macroscopic system → Vapor

F ρ Cpliq T]in – F ρ (Cpvap T + ʎvap]out + Q + QG = d (ρ V (Cpvap T + ʎvap))/ dt

OR
mCpliq T]in – m(Cpvap T + ʎvap]out + Q + QG = d (ρ V (Cpvap T + ʎvap))/ dt

❖ ʎvap : average heat of vaporization

For vapor & liquid system → volume flow rate

Vapor → Macroscopic system → Liquid

[Fρ (Cpvap T+ ʎvap)]in – [ FρCpliq T] out + Q + QG = d (ρ V Cp T)/ dt

❖ Cpliq: heat capacity at constant pressure for vapor

❖ Cpvap : heat capacity at constant pressure for liquid

For liquid & vapor - liquid system → volume flow rate

→ Vapor
Liquid → Macroscopic system
→ Liquid

[F ρ Cpliq T]in – [F ρ Cpliq T]out – [F ρ (Cpvap T + ʎvap]out + Q + QG =

d (ρ V (Cpvap T + ʎvap)+ ρ V Cpliq T)/ dt
 Assumptions:

1. Cp is constant
2. Neglect shaft work
3. Neglect kinetic energy
4. Neglect potential energy
5. If phase doesn’t definite, assume it liquid phase
6. DON’T use isothermal in energy equation basis

Example(1):

The CSTR system of example 2.3 in previous lecture will be consider again,
this time with a cooling coil inside the tank that can remove the exothermic
heat of reaction ʎ(Btu/lb. mole of A reacted or cal/g. mole of A reacted).
We use the normal convection that ʎ is negative for an exothermic reaction
and positive for an endothermic reaction. The rate of heat generation(
energy/time) due to reaction is the rate of consumption of A times ʎ.

QG = k CR V ʎ

The rate of heat removal from the reaction mass to the cooling coil is – Q
(energy per time). The temperature of feed stream is T₀ and the
temperature in the reactor is T( °R or K).

F0, CA0 , ρ₀, T₀

V, CA , T, ρ

-Q
F, CA , ρ ,T
Required:

Write energy equation for this system

 Solution
Basis:
Energy balance equation

Assumption:
1. Perfect mixing
2. Liquid phase (volume flow rate)
3. First order reaction
4. Cp is constant
5. Neglect shaft work( there isn’t any movable metal parts in the system.
6. Neglect kinetic energy ( inlet and outlet velocity is very slow)
7. Neglect potential energy (inlet &outlet have the same elevation)

Mathematical model:

Flow of internal , kinetic and Flow of internal , kinetic and

potential energy into system potential energy out system
by convection and diffusion by convection and diffusion

Heat added to the system by Work done by system on

conduction , radiation and surroundings
reaction

Time rate of change of

internal, kinetic and potential
energy inside system

[F ρ Cp T]in – [ F ρ Cp T] out + Q + QG = d (ρ V Cp T)/ dt →①

❖ Reactive system & exothermic
QG = - k CR V ʎ →②
[F₀ ρ₀ Cp T₀]in – [ F ρ Cp T] out + Q - k CR V ʎ
= d (ρ V Cp T)/ dt
Solution of model equation : matlab equation form
Example (2):

To show what form the energy equation takes for a two phase system,
consider the CSTR process shown in Figure. 2. both a liquid product
stream F and a vapor product stream Fv (volumetric flow) are
withdrawn from the vessel. The pressure in the reactor is P. Vapor and
liquid volumes are Vv and VL . The density and temperature of the
vapor phase are ρv and Tv. The mole fraction of A in the vapor is y. if
the phases are in thermal equilibrium, the vapor and liquid
temperatures are equal( T= Tv ). If the phases are in phase equilibrium ,
the liquid and vapor compositions are related by Raoult’s law, a relative
volatility relationship or some other vapor – liquid equilibrium
relationship. The enthalpy of the vapor phase H( Btu/lbm or cal/g)is a
function of composition y, temperature Tv , and pressure Pv, neglecting
kinetic energy and potential energy terms and the work term.

Fv, y, ρv, Tv
V ,P, y, ρv, Tv
vapor

VL, CA, ρ, T
F₀, CA₀, ρ₀, T₀
Liquid

F, CA, ρ

Required: Figure 2. two phases CSTR with heat removal

Write the energy equation for this system and mention the type of system?

Solution

Basis:
Energy equation
System:
Macroscopic system
Assumptions:
1. Neglect kinetic energy, potential energy and work
2. First order reaction
3. Cp is constant
4. Neglect shaft work
5. Volume flow rate
Mathematical model:

[F₀ ρ₀ Cpliq T₀]in – [F ρ CpL T]out – [Fv ρv (Cpv Tv + ʎv]out + Q + QG =

d (ρv Vv (CpvT + ʎvap)+ ρ V CpL T)/ dt

❖ Reactive system & exothermic

QG = - k CR V ʎ
[F₀ ρ₀ Cpliq T₀]in – [F ρ CpL T]out – [Fv ρv (Cpv Tv + ʎv]out + Q QG = - k CR V ʎ
=
d (ρv Vv (CpvT + ʎvap)+ ρ V CpL T)/ dt