1.

Process and Model

1.1 Concepts of process and model
Process
A process is any operation or series of operations by which a particular
objective is accomplished (Felder and Rousseau, 2005).
A chemical process involves transformation of raw materials and input
energy into a desired product.







Why we need do modelling???

Considerations in Chemical Processing
Synthesis: What sequence of of units (mixers, heaters, reactors, separators)?
Design: What type and size of equipment?
Operation: What operating conditions will optimize product yield?
Control: How to maintain a measured process variable at a desired value ?
Safety: What if a process unit fails?
Environmental: How can we operate the system to minimize pollutants ?

Answer the above questions via trial-and-error?
- Expensive, time-consuming, dangerous, limitation of the results

So we answer the above questions via process models.

Understand the Process via understanding the model

1. Process and Model
Using process model to simulate/predict process behavior under
different conditions without doing real physical experiments.
For a reliable and effective simulation/prediction, we must ensure
that
(1) The process model consists of correct equations;
(2) We can solve the model (equations) correctly.

There is difference between model and PROCESS MODEL

Model
A mathematical or physical system obeying certain specified
conditions, whose behavior is used to understand a physical,
biological, or social system to which it is analogous to.

Process Model
A process model is a set of equations (including necessary input data
to solve the equations) that allows us to predict the behavior of a
chemical process system.




1.2 Classification of models and processes
1.2.1 Classification of Mathematical Models: Fundamental vs. Empirical

1. Process and Model
Fundamental Model (First-Principle Model)
-These models are based on known physical-chemical relationships
Conservation laws
Material balance
Energy balance
Momentum balance
Constitutive Relationships
Ideal gas law
Reaction kinetics or rate law
Heat transfer rate
Empirical Model
These models are usually employed when the processes are too complex
or poorly understood
Least-square fit of experimental data



1.2.2 Lumped parameter system and distributed parameter system
Lumped Parameter System
A system wherein variables of interest are spatially homogeneous,
i.e., each variable has same value at different locations (but it may
vary over time).

Distributed Parameter System
A system wherein variables of interest are spatially heterogeneous,
i.e., each variable has different values at different locations (and it
may vary over time as well).

Counterflow heat exchanger (perfectly insulated with jacket)



1.2.3 Steady-state model and dynamic model
Steady-State Model
Model for the process at a steady state
Steady state is the state of the process at which the process variables (e.g.,
temperature, flow rate, concentration) are unchanged over time.

Dynamic Model
Model for a process at any time instant, no matter at a steady state or at a
transient state.
A steady-state model represents a special case of a dynamic model
Some processes do not have steady states! (e.g., batch processes for
polymer productions)




*we only consider fundamental (first-principle) steady-state and dynamic models for lumped parameter
systems, which consist of algebraic equations and ordinary differential equations, respectively.









2. FORMULATING FUNDAMENTAL MODELS
2.1 Equations based on conservation laws
2.1.1 General balance equation

A Time Dependent Form Integral Balance

Integral Balance Mathematical Representation

INPUT + GENERATION OUTPUT CONSUMPTION = ACCUMULATION




From Integral Balance to Differential Balance

Conservation Laws Differential Balance at Steady State
Differential Balance as General Form of Balance Equations



2.1.2 Material Balance



2.1.3 Energy Balance
Energy Balance Quantity of Interest is Energy


We are restricting our discussion here to one inlet flow and one outlet flow.

Energy Balance An enthalpy Form With Assumption 1
(Kinetic energy, potential energy, and shaft work are not considered in this course.)

Assumption 1: Energy change of a system equals to enthalpy change of the system.

Therefore, the energy balance can be written as follows:



Assumption 2: The system is a lumped parameter system.
With Assumptions 1 and 2, the energy balance becomes

Assumption 3: No phase changes take place in the system, and the input and output materials have the
same constant specific heat capacity Cp

Summary:





2.2 Equations based on constitutive relationships
Constitutive Relationships Ideal Gas Law
Ideal Gas Law
PV = nRT Note: P is absolute pressure, T is in Kelvin.



Objective: To develop a model describing how drum pressure P changes with time.
40
Constitutive Relationships Heat Transfer
Rate of Heat Transfer for conduction and convection



Constitutive Relationships Chemical Reaction Kinetics
Chemical Reaction Kinetics - How fast the reaction is? Reaction A + B = 2C






2.3 General form of dynamic models (states, inputs, parameters)
Nonisothermal Continuous Stirred Tank Reactor (CSTR)


General Form of Dynamic Models States, Inputs, Parameters