Modelling Hub

Modelling Hub

Modelling Hub networking platform

The Modelling HUB focuses on connecting different types of modelling in process engineering, catalysis and spectroscopy. It is a network platform that has grown organically through interaction between different members of the School of Natural Sciences and the Bernal Institute.

The common denominator of our research topics and projects is connecting experimental and modelling data. For example in the domain of catalysis, we aim to connect our kinetic models to different time and length scales; from ab initio calculations and reaction networks, up to the reactor scale (bottom-up modeling). However, we also consider the opposite trajectory from measured experimental data to mathematical model construction (top-down).

IntroductionModelingHub
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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

DamienThompson

Damien Thompson

Damien is group leader, Professor of 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).

VasanthKumar

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

Matthias Vandichel

Matthias is group leader, lecturer in chemical engineering

Matthias leads a multidisciplinary research team focusing on Materials & Catalysis Modeling (macatamo-group.com).

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

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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: https://sspc.ie/our-research/modelling