A PC-Based Chromatography Simulation Package with Graphical User Interface
for the Modeling and Scale-Up of Various Forms of Liquid Chromatography.

Xueliang Fang, and Zhiguo Su, The State Key Laboratory of Biochemical
Engineering, Institute of Chemical Metallurgy, Chinese Academy of Sciences,
Beijing 100080, China

Tingyue Gu, Dept. of Chemical Engineering, Ohio University, Athens, Ohio
45701, USA


    A series of five chromatography simulators with windows graphic user
interface have recently been developed. The simulators are based on the
comprehensive rate models considering various mass transfer effects
including axial dispersion, interfacial film mass transfer and intraparticle
diffusion. The simulators are able to cope with various mass transfer
effects in large low-pressure columns. They can be used to simulate various
chromatographic operations including adsorption, ion-exchange, hydrophobic
interaction, size-exclusion and affinity chromatography. Gradient elution
and radial flow chromatography can also be simulated. The minimum hardware
requirement for these simulators is a Pentium-based PC with 16 MB of RAM.
These simulators require no proprietary third party software other than the
Windows operating system. The simulators are optimized such that it takes
only a few seconds or less to run a small simulation such as a relatively
non-stiff binary elution. More complicated simulations take minutes. A
windows screen is provided for input of simulation parameters. The
calculated chromatogram is returned on screen after simulation is executed.
The user can adjust one or more parameters to get a new chromatogram which
may be shown on top of the previous chromatogram. This conveniently shows
the effect of the changes in parameters on the chromatogram. Examples will
be given to show how these simulators can be used to scale-up a column in
gradient reversed-phase, gradient hydrophobic-interaction, affinity and
size-exclusion chromatography. Information will be given on experimental
procedures and the use of existing mass transfer correlations for parameter
estimation. Usually a few simple experiments using a small column are needed
to calculate some parameters such as bed voidage, particle porosity and
binding parameters. The simulators are then able to provide a priori
predictions for larger columns packed with the same stationary phase as the
small column.

     The software package can be used for practical applications and for
classroom teaching of the understanding of various mass transfer and
thermodynamic effects in liquid chromatography. The software is available
free of charge to academic researchers.