Driving
Chemical Technology

The Laboratory for Chemical Technology (LCT) integrates chemical science and engineering in its research on catalysis, polymerization, kinetics, reactor design and process design. LCT is part of the Department of Materials, Textiles and Chemical Engineering, within the Faculty of Engineering and Architecture at Ghent University in Belgium.

Transition from fossil to renewable feedstocks: Thermochemical routes

Coordinator
Thermochemical routes

Thermochemical conversion, e.g. combustion, pyrolysis, gasification, and liquefaction, is one of the most important chemical processes in our daily lives. The most widely used feedstocks are petroleum, natural gas, and coal, thus from fossil origin. Currently, the world is in a transition phase in which more and more non-conventional or renewable biomass feedstocks are considered. This results in new research challenges, both fundamentally and on the process side.

This research theme aims at a fundamental understanding of thermochemical processes to allow for first principles based process simulation and design. The developed models are generated automatically, use primarily ab-initio derived thermodynamic and kinetic data, are applied with in-house developed solvers (e.g. COILSIM1D: https://www.avgi.be), and can be even coupled with Fluent or OpenFOAM.

Our key research questions:

  • How do we develop simulation tools that give users accurate results within fractions of seconds?
  • Can we implement detailed kinetic models in CFD simulations?
  • How can we characterize complex solid and liquid feedstocks and relate this with detailed models?
  • How can product compositions be measured on-line for hetero atom containing mixtures?
  • Can we measure intrinsic kinetics of thermochemical process starting from solids?
  • How is gas phase turbulence reliably modeled?
  • How can we make compact kinetic models automatically?
  • Can we do on-the fly ab-initio calculations?

The following topics are part of the Transition from fossil to renewable feedstocks: Thermochemical routes research theme:

Gaining valuable insights on biomass and waste stream valorization and characterization

Gaining valuable insights on biomass and waste stream valorization and characterization

Using a unique infrastructure for detailed characterization - such as comprehensive two-dimensional gas chromatography (GC × GC) and comprehensive LC equipment -, allows to obtain valuable new information about waste and alternative feedstocks valorisation. In combination with feedstock reconstruction, process evaluations can be executed in silico with unprecedented accuracy.

Topic leader

Improving the sustainability of the chemical industry through advanced experimentation

Improving the sustainability of the chemical industry through advanced experimentation

Minimizing energy consumption, evaluating renewable feedstocks, novel refractory and the use of certain reactor materials all contribute to make the chemical industry more sustainable. Advanced experimentation on lab and pilot scale allows to assess all these phenomena and gain fundamental understanding relevant for the process level.

Topic leader

Computational Fluid Dynamics of reactive flows

Computational Fluid Dynamics of reactive flows

The use of traditional reactor models, such as a perfectly mixed or plug flow model, are insufficient when temperature and concentration gradients become important. In order to account for interactions between transport and reaction phenomena, Computational Fluid Dynamics (CFD) are applied. Transport of mass, energy and momentum are described using in-house developed as well as and commercial CFD codes.

Topic leader

Developing an automatic chemical reaction mechanism generator to optimize computer simulations

Developing an automatic chemical reaction mechanism generator to optimize computer simulations

Developing or optimizing chemical reactors based on computer simulations is becoming indispensable in the chemical industry, as this allows to circumvent the use of expensive and time consuming experiments. The development of GENESIS, an automatic chemical reaction mechanism generator which is able to build kinetic models – composed of elementary chemical reaction steps -, is an important step to improve the value and applicability of computer simulations.

Topic leader

Process modelling and techno-economic analysis

Process modelling and techno-economic analysis

User friendly computer codes – such as Aspen Plus process simulation software - allow for a fast and thorough analysis of chemical processes for a wide range of operating conditions, reactor configurations and feedstock compositions. The software calculates both capital expenditure (CAPEX) and operational expenditure (OPEX) and also incorporates recycling applications and exergie levels.

Topic leader

Studying process intensification as a means to reduce the footprint of chemical reactors

Studying process intensification as a means to reduce the footprint of chemical reactors

Reducing the footprint of chemical reactors by ensuring higher heat, mass and/or momentum transfer is desirable for a wide range of commercial and emerging processes, such as drying, fast gas–solid reactions and steam cracking. These processes are being studied in unique modular setups with on-line product analysis.

Topic leader

Verifying the behavior of hydrodynamics in vortex units

Verifying the behavior of hydrodynamics in vortex units

The effect of operating variables on gas-solid phase hydrodynamics is investigated both experimentally and numerically. Pressure probes and Stereo Particle Image Velocimetry measurements provide experimental data, allowing to verify hydrodynamic models for both single and multi-phase flow.

Topic leader

Operando and in-situ material characterization

Operando and in-situ material characterization

Characterization is an indispensable part of catalyst and material research. Phase, composition, elemental oxidation state, particle size and shape all join in determining the activity and stability of materials. In addition to information regarding the as-prepared and post-mortem state, an insider’s view into the material during operation is of great value. Hence the importance of operando characterization, allowing a direct connection between physico-chemical properties and performance.

Topic leader

Deploying LCT’s MicroKinetic Engine to make kinetics accessible

Deploying LCT’s MicroKinetic Engine to make kinetics accessible

Microkinetic model development strives to integrate all independently acquired experimental and theoretical information about the investigated reaction. LCT’s MicroKinetic Engine (μKE) allows to unravel complex chemical reactions with a few mouse clicks. Kinetic performance can be simulated for different reactor types and compared with experimental data. The software provides direct feedback on model adequacy and predictability through data visualization and statistical interpretation.

Topic leader

Providing chemical insights to use biomass as a resource for high-value chemicals

Providing chemical insights to use biomass as a resource for high-value chemicals

The diversity of functional groups makes biomass an interesting resource for chemicals. To be economical feasible, all biomass components need to be valorized. Experimental and theoretical studies provide the chemical insight needed to optimize the yields of high-value chemicals and upgrade lower-value products.

Topic leader

Designing kinetic models to optimize biomass conversion into green, next-generation fuels

Designing kinetic models to optimize biomass conversion into green, next-generation fuels

Thermal (catalytic) biomass conversion to green, next-generation fuels provides a promising means to reduce the carbon footprint and the emission of dangerous particulates. Experimental and theoretical studies lead to detailed kinetic models needed to optimize fuel production and to assess fuel performance.