Zacros is already used by numerous researchers for the kinetic modelling of heterogeneous catalytic systems and more. Our team strives to deliver user-friendly, professional quality software that can efficiently carry out demanding simulations. Here you can learn about our ongoing projects, focusing on further development of Zacros.
Software Platform for Multiscale Modelling of Reactive Materials and Processes (GA: 814416). Project coordinator: Dr Sergio López López, SCM. Scientific coordinator: Dr Michail Stamatakis, UCL. Ongoing since 1-Jan-2019. Funded by the European Union’s Horizon 2020 programme, ReaxPro is a consortium of 10 partners in 6 European countries that aims at upscaling academic software tools for reactive materials and process modelling (EON, Zacros, CatalyticFOAM) into easy-to-learn, user-friendly, interoperable software that is supported and well documented. These tools will be further integrated with commercial software (Amsterdam Modeling Suite) into an industry-ready solution. To fully reach the target technology readiness level of 7, ReaxPro has partnered with translators and industry for validation and demonstration in pilot- and industrial-scale use cases.
From Molecules To Chemical Reactors By Boosting Kinetic Monte-Carlo (RPG-2017-361). PI: Dr Michail Stamatakis, CoI: Dr Ilectra Christidi. Ongoing since 1-Jan-2018, funded by the Leverhulme Trust. The project aims at improving the computational efficiency of on-lattice kinetic Monte Carlo methods, by developing approximate simulation schemes and novel algorithms, but also by exploiting emerging and massively parallel software architectures. The novel schemes developed will be benchmarked in order to assess speedup factors in the simulation of challenging systems.
If you are interested in supporting or contributing to our development efforts please contact