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Equilibrium Thermodynamics

UNIFAC MODEL
Since it is development in 1975 by
Abrams and Prauznitz, a number of
different versions of the UNIFAC
group-contribution method for the
estimation of liquid phase activity
coefficients have been developed.

Advantages

What is it?
UNIFAC is a method based on a
group contribution approach for
activity coefficient in liquid phase
of a component i in a solution with
one or more components and is
calculated as the sum of the
contributions of all groups within
the mixture. It depends only on
temperature and composition.
General model equations

Image1.Group-contribution
method.
The main feature of all UNIFAC
method is based on a group
contribution approach where in
activity coefficient in liquid phase
of a component i in solution with
one or more components is
calculated as the sum of the
contributions of all groups within
the mixture.
On the intensives variables, the
UNIFAC method is dependent only
on temperature and composition
but not pressure.

Deviation from ideality


equilibrium:
GE
=Gcomb+ Gresidual
RT

in

the

Where Gcomb corresponds to the


energy due to molecular size and
shape and Gresidual corresponds to
the residual energy caused by
molecular interactions.
Equation
of
the
coefficient
ln i=( ln i ) comb+ ( ln i )residual

1. Flexibility: founded basis for


establishing group sizes and
shapes.
2. Simplicity: Parameters are
independent of temperature for the
temperature range considered
here.
3. Large range of applicability:
available for number of different
functional groups.
4. Fast and accurate.
Disadvantages
1. All components must be
condensable.
2. The
temperature
range
considered is typically 30125C.
3. UNIFAC method does not
presently apply to mixtures
containing polymers.
4. It should rarely be applied to
mixtures
containing
components with more than
ten functional groups.

activity

Advantages and Disadvantages


of UNIFAC

Some Applications:

Calculate vapour-liquid
equilibria.
L-L equilibria.

Equilibrium Thermodynamics

S-L equilibria.
For estimation of excess
enthalpies.
For determining solubilitys of
gases.

UNIQUAC MODEL
What is it?
The UNIQUAC model or the excess
Gibbs energy, consists in: a
combinatorial, entropic contribution
(accounts the molecules size and
shape effects) and a residual,
enthalpic contribution (accounts for
the energy interaction effects).
Main advantage: it is a good
representation
of
vapour-liquid
equilibrium
and
liquid-liquid
equilibrium and can be obtained for
a large range of non-electrolyte
mixtures.

General model equations

Definition of the activity


coefficient

Applications
Binary systems
Multicomponent systems
Azeotropic systems
Liquid-liquid equilibria
Dilute systems
Self-associating systems
Polymers
Extrapolation
References
1. Kontogeorgis, G. & Gani, R. (2004).
Computer Aided Property
Estimation for Process and Product
Design. November 2, 2015, de
Elsevier B.V Sitio web:
https://books.google.es/books?
id=mE1R5Q-s48C&pg=PA60&dq=what+is+the+
model+unifac&hl=es&sa=X&ved=
0CCUQ6AEwAWoVChMIuZ_D9NryyA
IViHECh1LMApr#v=onepage&q&f=false
2. Behera, M. (2010). VAPOUR LIQUID
EQUILLIBRIUM MODELING USING
UNIFAC GROUP CONTRIBUTION

METHOD AND ITS APPLICATION IN


DISTILLATION COLUMN DESIGN
AND STEADY STATE SIMULATION.
November 2, 2015, de Department
of Chemical Engineering National
Institute of Technology, Rourkela
Sitio web:
http://ethesis.nitrkl.ac.in/1975/1/uni
fac.pdf
3. Rilvia S, Geormenny R, Martn A.
(2009) UNIQUAC correlation of
liquidliquid equilibrium in systems
involving ionic liquids: The DFT
PCM approach. 02/11/15 From Web
site:http://www.sarecfiq.edu.ni/pmciq/che570/pdf/articul
o.pdf
4. Trent, G. (2010) UNIQUAC equation
and activity coefficients. 02/11/15
from web site:
http://www.trentfguidry.net/post/20
10/02/21/UNIQUAC-equationactivity-coefficients.aspx

Activity Coefficient Predictive


Models:

Equilibrium Thermodynamics

UNIFAC AND UNIQUAC

Team members:
Lenia Snchez
A01374086

Jessica Moctezuma
A01168698
Mara Jos Morales
Mariana Muoz
A01373313
Ana Patricia Botello
A01372773

A01373878

Equilibrium thermodynamics
Dr. Yara Almanza
Group:2
November 3, 2015