Modelling Hub networking platform

Modeling Hub focuses on connecting different types of modeling in process engineering. It is a network platform that has grown organically through interaction between different people of the Department of Chemical Sciences and the Bernal Institute.

Topics and projects can be identified to enable the connection between models of different time and length scales. For specific catalysis projects, we can for example start from ab initio calculations and reaction networks, up to the reactor scale by implementing (bottom-up modeling) and we also consider the opposite trajectory from measured experimental data to mathematical model construction (top-down).

Vivek Ranade

Vivek is Bernal Chair Process Engineering, leads Multiphase Reactors and Process Intensification

Research focus: Vivek and his group have developed software products and devices for variety of applications. Many of these products have been commercialized and beneficially deployed in practice. Vivek had conceived and led a large program on development of MAGIC (modular, agile, intensified & continuous) processes & plants. Several new insights and methodologies as well as processes and products for process intensification were developed through that project (many of which are commercialized). Vivek has also worked at ETH, Zurich; TU Delft and University of Twente, The Netherlands. He has guided more than twenty Ph.D. students, taught graduate level courses and conducted workshops for industry practitioners. Vivek is an associate editor of ‘Industrial & Engineering Chemistry Research’ and deputy editor of ‘ACS Engineering Au’.

More info: UL profile, Wikipedia

Damien Thompson

Damien is group leader, Professor in Physics

Prof Damien Thompson leads a large, multi-disciplinary research team at the Bernal Institute in University of Limerick in computational design of advanced materials. Thompson’s group design a range of nano-enabled products in the fields of energy-efficient electronics and bioengineering, supported by national, EU, and industry cost-share funding schemes. Current projects include development of molecular memories based on stepwise electron transfer relays, therapeutic peptide self-assemblies inside cells, and piezoelectric nanogenerators. His group develops and applies new tools in quantum mechanics and molecular dynamics, and publishes regularly in world-leading journals including Nature Materials and Nature Nanotechnology. The work of Prof Thompson’s group is supported by in-house high-performance computing workstations and by access to massively parallel facilities at the Irish Centre for High End Computing (ICHEC).

Vasanth Kumar Kannuchamy

Vasanth is group leader, lecturer in chemical engineering

Research focus:  Data driven machine learning, molecular modelling, Grand Canonical Monte Carlo, Molecular dynamic simulations, carbon material synthesis, gas/liquid phase adsorption, gas storage and separation, purification or organic compounds (mainly active pharmaceutical ingredients), manufacturing of nanoparticles (all assisted by Process Analytical Technology) and crystal growth science

Materials: Porous carbon materials – mostly biomass derived and MOF derived carbons and carbon dots

Vasanth also developed an GeMX toolbox that allows to study the transport diffusivity in any porous materials. He also uses data-driven machine learning to model and predict the crystallization outcomes.

More info: UL profile

Matthias Vandichel

Matthias is group leader, lecturer in chemical engineering

Matthias leads a research team focusing on Materials & Catalysis Modeling ( within the Bernal Institute  in the University of Limerick.

Research focus: Electronic Structure Calculations, Computational Catalysis, applications of kinetic modeling and Monte Carlo methods to study reaction networks and adsorption phenomena, High Performance Computing.
Materials: heterogeneous material interfaces, crystalline porous materials.

More info: UL profile

Akeem Olaleye

Akeem is research fellow

Akeem supports Industry-led research activity of the Science Foundation Ireland’s (SFI) Centre for Smart Manufacturing (CONFIRM) in the areas of Multiscale Multiphysics Modelling, Design, & Optimization of continuous Processing of Dairy and Pharmaceutical Powders.

Research focus: optimizing particulate handling systems for dairy and pharmaceutical unit operations; experimental multiphase fluid-particle systems; advanced process modelling; computational fluid dynamics (CFD), and Discrete Element Modelling (DEM) of multiphase fluid-particle systems

Modeling theme SSPC

Theme Leaders: Harry Van den Akker and Damien Thompson

Research focus: Reducing the number of experiments required by a variety of modeling tools from first-principles calculations til Computational Fluid Dynamics to support the development of pharmaceuticals.
More info: Website