Research Categories

Chemistry and Chemical Engineering

This category covers:

  • Advanced Chemical Processes
  • Biological Chemistry
  • Catalysis
  • Chiral & Pharmaceutical Engineering
  • Green Chemistry
  • Inorganic chemistry
  • Medicinal Chemistry
  • Molecular Modeling
  • Natural Product Synthesis
  • Organic Synthesis
  • Physical Chemistry
  • Process Systems Engineering/Process Control
  • Statistical Thermodynamics
  • Stereochemistry
  • Theoretical / Computational / Physical Chemistry
  • Theoretical Chemistry
  • Spectroscopy

Process System and Multi-Scale Modeling
The group focuses on the research subjects of four principles spanning from quantum/statistical mechanics to macroscopic systems; first-principle and ab-initio calculations, molecular modeling and simulation, hydrodynamics, and control and optimization of chemical processes. In our group, while individual subjects are of great importance to pose potential impacts on scientific recognitions, any parallel and series of combination of the specified principles can be autonomously engineered to yield theoretical generality by undertaking inductive and deductive approaches. While our paradigm is based on bridging characteristics of researches, our group takes on the following individual projects as initiatives:

First-Principle and Ab-Initio Calculations
By quantum mechanics and density functional calculations, we study heterogeneous catalytic reactions, surface sciences phenomena, as well as surface thermodynamics and kinetics studies to bridge between surface science’s experiments and real industrial scale reactions.

Molecular Modeling and Simulation
Molecular Dynamics and Monte Carlo simulation methodology are applied for studying defects in crystals, confined fluids, phase equilibria, and fluids in catalytic membrane. Current modules are built upon basis of simple potentials such as hard sphere and square well, and more realistically, Lennard-Jones and Morse potentials. While abstract understandings of the real systems are possible through those models, our intention is to extend the projects by adopting semi-empirical/empirical potentials or by developing one, hence to incarnate real systems.

We develop simplified minimal molecular dynamics model for applications such as microflows, turbulence, and multiphase flows. The ultimate goal is to create the so called minimal molecular Dynamics, which constitutes small but realistic model of fluid flows. In such modeling approaches, one tries to create molecular dynamics stripped to its bare essentials. The basic idea is to create a simple molecular dynamics with smallest possible number of degree of freedoms. The advantage of such an approach is becoming increasingly recognized as for an example: lattice Boltzmann models are now routinely used for computer simulations of fluid flows and for hydrodynamics of complex fluids.

Control and Optimization of Chemical Processes
We develop dynamic models of chemical systems including catalytic reactors, crystallizers, solid oxide fuel cells and bioreactors to better understand their behaviors, optimize their performance in the face of uncertainty and design control structures. In addition, data based methods to detect and diagnose faults in industrial processes and analyze underlying phenomenon in biomedical processes using multivariate statistics are being explored. Chemometric techniques are also being developed to improve the calibration of spectroscopic sensors that forms the basis of on-line process optimization and control.

Related Links:
Centre for Chiral & Pharmaceutical Engineering
Division of Chemistry & Biological Chemistry, School of Physical & Mathematical Sciences

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