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Thrust Group 4:
Molecular and Process Modeling / Optimization
 The
numerical and theoretical modeling capabilities are consolidated
in TG4. The team has been selected to facilitate a true multiscale
approach. They will construct realistic and reliable theoretical
and computational models of catalytic reaction systems on multiple
scales (nanoscopic, microscopic, meso-scopic and macroscopic),
using state-of-the-art techniques for computational chemistry,
reactor simulation and process modeling. The integration of
macroscopic numerical modeling techniques for reactor simulation
and process optimization with traditional nanoscopic molecular
modeling and design within TG4 provides a multiscale approach
to process design that will interact with rest of CEBC at all
levels.
TG4 deliverables:
- Prediction of molecular structure, energetics and spectra
of proposed reactive species and pathways through the use
of state-of-the-art methods for quantum mechanical (QM)
electronic structure calculations, molecular mechanics (MM),
and hybrids thereof (QM/MM).
- Understanding of the detailed thermodynamics and kinetics
of the testbed reaction systems through the use of molecular-dynamics
(MD) simulation and quantum reaction rate theory.
- Thermodynamic and computational models of benign solvent
and support media.
- Empirical and computational analyses of detailed reaction
mechanisms of proposed catalytic processes.
- Fundamental or mechanistic (phenomenological) reactor
models that can be used for optimization of process conditions,
design, scale-up and performance predictions.
- Computational fluid dynamic (CFD) based models and evaluations
of the available closures needed for the CFD codes. The
commercially available CFD codes such as Fluent and CFX
will be used.
- Validation of the developed reactor models and their applications
to process design and pilot plants based on the findings
obtained by TG3 (CARPT and CT results), TG2 and TG4.
- Process assessment and optimization models based on economics
and environmental impact.
The first three deliverables for TG4 are based
on computational chemistry, which has become a powerful tool
in chemistry and chemical engineering with much potential in
the area of catalyst design. Computational chemistry itself
can be divided into two (not necessarily mutually exclusive)
broad categories: quantum electronic structure calculation and
molecular simulation. In the former, the structure and energetics
of molecular species can be calculated to high levels of accuracy,
depending upon the type of approximations and methods used.
Molecular simulation, uses empirical potentials to calculate
the thermodynamic and/or transport properties of reaction pathways
for chemical processes. CEBC members apply phenomenological
models for different configurations of multiphase reactors,
such a liquid-solid riser which utilizes solid-acid catalyst
and bioreactors.
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Last updated,
June 12, 2008
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Copyright ©2002-2006 The Center for Environmentally Beneficial Catalysis,
All Rights Reserved.
Direct all inquiries about this site to cebc@ku.edu
This
material is based upon work supported by the National Science Foundation under
Grant No. EEC0310689
Any opinions, findings, and conclusions or recommendations expressed in this
material are those of the author and do not necessarily reflect the views
of the National Science Foundation.
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