Harare Institute of Technology (HIT)

COMPUTATIONAL MATERIALS MODELLING

Lecture 1: Introduction to modelling and simulation

 LECTURE OBJECTIVES

▪ To know the fundamentals and basic applications of modelling and

simulation.
▪ To appreciate the purpose and goal of modelling and simulation.
▪ To understand the uses of process modelling and simulation.
▪ To understand what a model is.
▪ To know the various types of models used for modelling and simulation.
▪ To understand the various steps involved in modelling (modelling
procedure).
▪ To appreciate the various types of softwares used in modelling and
simulation.
▪
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 INTRODUCTION TO MODELLING AND SIMULATION

▪ Modelling and simulation is a discipline for developing a level of

understanding of the interactions or behaviour of the parts of a system,
and of the system as a whole.

▪ Scientists and engineers have long used models to better understand

the systems that they study, for analysis and quantification,
performance prediction and design.

▪ Modeling is a strategy to represent the important structures of

problems so they can more easily be explored and solved.
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Modeling:
▪ Is the process of generating abstract, conceptual, graphical and/or
mathematical models.
▪ Refers to the development of a mathematical (> graphical) representation of
a physical situation.
▪ also infers to finding relations between systems and models.
Simulation:
▪ Refers to the procedure of solving the equations that resulted from model
development.
▪ Imitation of a system (real-world process) over time.
▪ Is the manipulation of a model in such a way that it operates on time or
space to compress it, thus enabling one to perceive interactions that would
not otherwise be apparent because of their separation in time or space.
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Simulation:
▪ A simulation is a technique for representing a dynamic real world system by a
model and experimenting with the model in order to gain information about
the system and therefore take appropriate decision.
▪ Simulation can be done by hand or by a computer.
▪ Simulations are generally iterative in their development.
▪ One develops a model (modelling), simulates it, learns from the result,
revises the model, and continues the iterations until an adequate level of
understanding is attained.
▪ Skill and talent in developing models and performing simulations is only
developed through the building of models and simulating them.
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Goal of modeling and simulation:
▪ To investigate a wide variety of “what if” questions about real systems.

▪ Potential changes to a system can be simulated and predicted and impact

known beforehand.

▪ Determine adequate parameters before full implementation of changes to

a system.

▪ Hence simulation can be an analysis tool for predicting the effect of

changes to a system or it can be a

▪ Design tool to predict performance of a new system.

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Applications of modeling and simulation:
▪ Machining ▪ Tape-winding
▪ Spray-forming ▪ Plasma deposition
▪ Friction welding ▪ Nitriding
▪ Laser surface treatment ▪ Screen-printing
▪ Sheet-metal forming ▪ Solder paste
▪ Firing pottery ▪ Making ketchup and ice cream
▪ Paper-making
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Process modeling and simulation:
▪ Is used for:
▪ designing, For Covid vaccines, what do you think played
an important role in the discovery,
▪ developing, development and their use.
▪ analyzing and
▪ optimization of technical processes.

▪ For example in power stations, biological processes, environmental

systems, mineral processes, manufacturing processes, heat treatment
processes, metallurgy, pharmaceuticals, etc….
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Process modeling and simulation:
▪ Is used for:
▪ designing,
▪ developing, Why?
▪ analyzing and
▪ Optimization (and process control) of technical processes.

▪ Need and overview of material balance eg mass balance, heat balance.

▪ Locate unused capacity, understanding variations, instilling more efficient
control strategies etc…
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Process modeling and simulation:
▪ Process design:

▪ Feasibility studies of novel designs and greenfield projects,

▪ Carrying out technical, economic, and environmental assessments,
▪ Optimizing structural and parametric possible changes,
▪ Effects of changes of process parameters (reagents, conditions) on
performance,
▪ Determining options for minimization of waste at design stage.
4…….2
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Process modeling and simulation:
▪ Process control:

▪ Determining control strategies for operations,

▪ Analyzing dynamics for set point changes or disturbances,
▪ Examining operations within regulatory strategies,
▪ Optimize start up and shutdown policies.
▪ Analyzing and optimization (process control) of technical processes.
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Process modeling and simulation:
▪ Troubleshooting:
▪ Determining causes for quality deviations.
▪ Investigating changes in expected outputs.
▪ Estimation of losses, spillages from accidental events.

▪ Environmental impact:
▪ Determining emission rates for different designs
▪ Predicting dispersion predictions for air and water releases.
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Process modeling and simulation:
▪ Can eliminate risks in processes.

▪ Can improve projects

▪ Can improve and optimize processes

▪ Can reduce operating costs

▪ Can eliminate bottlenecks

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Process modeling and simulation:
▪ Can outlay system performance estimates - Dynamic, animated simulation
models create an ideal test bed of the real situation.
▪ Can evaluate the effects of changes - proposed changes can be
implemented inside simulation models and their impact on system
performance can be measured

▪ However accuracy of simulation results is dependent

on the model and the quality of data input.
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Process modeling and simulation:
▪ Simulation results can be difficult to interpret

▪ Simulation modelling and analysis is time consuming

▪ Simulation software packages are quite expensive.

▪ Requires training.
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Process modeling and simulation:
▪ Types of simulators

▪ Steady state - a system that does not change its state without external
excitation. It uses equations defining the relationships between elements
of the modelled system and attempt to find a state in which the system is
in equilibrium.

▪ Such models are often used in simulating physical systems, as a simpler

modelling case before dynamic simulation is attempted.

▪ Dynamic - model changes in a system in response to (usually changing)

input signals.
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Process modeling and simulation:
▪ Types of simulators
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