COMPUTATIONAL CHEMICAL ENGINEERING

Our research group uses a variety of techniques in computational chemistry to get detailed information at the molecular level of important industrial processes. The range of computational techniques includes periodic and non-periodic density functional methods, high level ab-initio methods, molecular dynamics and monte-carlo techniques. The current research areas are summarised below:

Surface Processes and Catalysis

Investigation of the structural, electronic and chemical properties of metallic and oxide surfaces. The effort is placed on evaluating energy reaction profiles of the adsorption of molecules on these surfaces and simulation of catalytic reactions at the surfaces and at inner sites. Three chemical processes that are under study are:

Methanol oxydehydrogenation
Phase stability of cobalt oxide surfaces
Ammonia oxidation on platinum catalyst

Biomass Molecular Chemistry

Investigation of the effect of solvents on the degradation of sugars in aqueous phase. Two chemical aspects under study are:

Degradation of biomass components under high pressure and high temperature water conditions
High accurate prediction of thermodynamic properties of valuable biochemical species

Carbon Oxidation

Prediction of minimum energy profiles and ab-initio chemical kinetics of the reaction of gaseous oxidising agents with carbonaceous surfaces. Current topics of interest are:

Functionalisation of zigzag and arm-chair graphene edges
Stability and surface diffusion of oxygen atoms on a carbonaceous matrix
Desorption mechanism of CO and CO2

Sulphur Chemistry in Combustion and Atmospheric Environments

High level ab initio calculations of reaction barriers and reaction rates for the reaction of sulfur species in the atmosphere. Current topics studied are:

H2S oxidation kinetics under O2 atmosphere
Stability, thermodynamic and spectroscopic properties of gaseous sulphur containing species

Model Validation

Experimental data are used to validate the predicted results obtained when it is possible. The experimental facilities include micro-reactor systems for liquid-liquid, gas-solid systems coupled with state-of-the-art analytical instrumentation such as GC, HPLC, MS, IR and UV-Raman. Experimental flow systems for reactions in the time range of a few seconds to minutes are available for the modelling of reaction pathways.

For more information please contact Dr. Alejandro Montoya