TABLE OF CONTENTS

LIST OF FIGURES......................................................................................................... i
1.

INTRODUCTION.................................................................................................... 1
1.1 AIM..................................................................................................................... 1
1.2 METHOD............................................................................................................. 1

2.

PRINCIPLE............................................................................................................ 2
2.1 PROPERTY ESTIMATION SIMULATION................................................................2

3.

RESULTS............................................................................................................... 4
3.1 INPUT FILES........................................................................................................ 4
3.1 OUTPUT FILES.................................................................................................... 6

4.

DISCUSSSION........................................................................................................ 9

5.

CONCLUSION..................................................................................................... 10

6.

REFERENCES...................................................................................................... 11

LIST OF FIGURES

1. INTRODUCTION
1.1 AIM
The aim of this analysis is to go through the procedure of estimating properties for non-databank
components. ADD MORE AND REFERENCES

1.2 METHOD
A component Thiazole in water is used to demonstrate how the physical properties of a non-databank
component are estimated using Aspen Plus. Some of the important physical properties of Thiazole are not
found in the Aspen Plus databank of properties. A databank is a collection of related data which has been
organized for convenient access when needed, generally in a computer. These missing properties may be
used for calculating fundamental properties such as liquid, vapor, and solid enthalpy
and density. Aspen Plus is then used for estimating these unknown properties. Other known properties
will be used as a starting point for estimating other physical properties of this component
The first step will be to define the component and also to construct the molecular structure for the
component using the Molecule Editor. The molecular structure will be used by Aspen for estimating the
properties. The following step is to add known component properties from theory or from experiments.
The boiling point and molecular weight of Thiazole is known and is entered into the estimation
environment. Antoine Vapour Pressure Coefficients are also entered to be used for the estimation of
physical properties. A Property Constant Estimation is then run. Results of the Property Constant
Estimation can now be viewed. All the missing physical properties of Thiazole can now be seen from the
results and now can be used for any simulation using Aspen Plus.

2. PRINCIPLE
Process simulators such as Aspen Plus are used in industry for a variety of simulations for academic and
industry purposes. Aspen Plus is used to simulate chemical processes. There are mathematical models for
many process units such as reactors, distillation columns, heat exchangers, pumps and compressors etc.,
there are also different numerical methods for solving process models. A property database for many
chemicals is available in Aspen Plus. Thermodynamic models for predicting properties of chemical
mixtures are also being utilized in simulations using Aspen. (gade pandu rangaish, chemical process
retrofitting and revamping : techniques and applications)

2.1 PROPERTY ESTIMATION SIMULATION

A simulation has the following procedure. A process flow sheet diagram must be constructed, units to be
used are chosen, whether metric or English, components to be used in the simulation are defined, a
thermodynamic method to be used is chosen and finally process unit and stream data is supplied. The
above requirements are for simulating any chemical process. (estimating pots). Other properties required
for a component are not found in the Aspen property databank and therefore they can be estimated using
Aspen Plus. Missing or inadequate physical properties can reduce the accuracy of a simulation model and
can even prevent a simulation from being done.
When a simulation is built, it is imperative to ensure that the properties of pure components and mixtures
are being estimated appropriately. A proper method for estimating properties is an important step that will
affect the rest of the simulation. A property method is a collection of estimation methods to calculate
several thermodynamic (fugacity, enthalpy, entropy, Gibbs free energy, and volume) and transport
(viscosity, thermal conductivity, diffusion coefficient, and surface tension). Aspen Plus stores a large
database of interaction parameters that are used to estimate properties. Aspen Plus can contain values for
certain parameters for components that do not fit will with experimental data or are sometimes not
known.
Aspen Plus has a large databank of components covering a wide range of gas, oil, petrochemical, and
chemical applications. Sometimes a component is not present in the database. The principle is to define
this new component and let Aspen Plus predict its properties based on some characteristic properties and
chemical structure. The properties can be either entered directly, estimated using property estimation
techniques, or regressed from experimental data. Property estimation relies mainly on the group
2

contribution methods. These methods look at the chemical structures and see what chemical groups
present, then use a formula to estimate certain thermodynamic and physical properties. Other properties,
such as freezing point, critical temperature, pressure, and volume, heat of formation, heat capacity, and
others. Some of these properties are then used to calculate other properties. For example, the acentric
factor used in the equations of estimate can be estimated using the critical temperature and pressure and
the vapor pressure of the compound.

3. RESULTS
3.1 INPUT FILES

Figure 3.1

Figure 3.2

Figure 3.3

Figure 3.4

3.1 OUTPUT FILES

FIGURE 3.5

FIGURE 3.6

FIGURE 3.7

4. DISCUSSSION
This study was to estimate unknown physical properties of Thiazole. The physical properties ca be used
to calculate or estimate densities and enthalpies. These physical properties include critical temperature,
critical pressure, ideal gas heat capacity coefficients, heat of formation, Watson heat of vaporization
coefficients, Gibbs free energy formation, critical volume and critical compressibility factor.
A Property Constant Estimation study was done for the component, Thiazole for which, results for the
physical properties were estimated and were produced.

5. CONCLUSION
There are many ways of using physical properties in Aspen Plus for a simulation.
Properties can be entered manually but can also be estimated for a non-data bank
component. The known properties will be the starting point for the estimation. The
molecular structure for a component is also useful in estimating unknown physical
properties of a non-databank component. Thiazole can now be used in a simulation
using Aspen Plus as now it has been added to the databank.

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6. REFERENCES

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