AutoCheMo

A Horizon 2020 Marie Skłodowska-Curie Innovative Training Network

‘AutoCheMo – Automatic generation of Chemical Models’ is a joint research and training project coordinated by SCM, with the Center for Molecular Modeling (CMM) at Ghent University (T. Verstraelen) and the chair of Technical Thermodynamics (K. Leonhard) at RWTH Aachen University. It is an EU-funded European Industrial Doctorate network (Grant Agreement No 814143) in which the three partners will train 4 PhD students (Early-Stage Researchers, ESRs) in the development of new concepts and tools to advance the field of complex reaction systems modelling.

The automatic derivation of complex chemical models from molecular simulations has the potential to become a very cost-effective tool in the design of industrial chemical reactors. This has driven the enormous progress in the field over the past decades but the exploration of complex reaction networks currently still requires an extensive (and sometimes unfeasible) amount of manual labor. AutoCheMo will surmount these manual bottlenecks by extending established methodologies (ChemTraYzer, ReaxFF and transition state theory) and by addressing their main limitations (scaling towards extended systems, overall reliability and the quantum-mechanical description of anharmonic modes, respectively) with new theoretical models and their corresponding implementations in user-friendly simulation software.

PhD Projects

The project contains four research-oriented PhD projects, with one ESR taking the lead in each of them but with plenty of opportunities to collaborate and exchange results. Each PhD project touches upon the expertise of all beneficiaries, and all students will be exposed to all three research environments: each ESR will be enrolled in a PhD programme at one of the two academic partners (RWTH or Ghent), will visit the other university for short periods, and all of them will spend half their time at SCM in Amsterdam. Research actions are organized in conjunction with local and network-wide training, including academic and industrial specialist courses, transferable skills training, (international) workshops and training-through-research. The training events are dispersed throughout the timeline of the project, providing an ideal platform for the ESRs to flourish and become future leaders in academic or industrial research.

1. Complex reaction networks

Objectives: To deal with the analysis of very large mechanisms and with large molecules, overcome current limitations by means of two approaches: the lumping of species and reactions, and the introduction of reaction classes.
Enrolment in doctoral degree: RWTH.

2. Application-driven automated ReaxFF force field parameterization

Objectives: To develop a tool for the automated generation of new ReaxFF parameter sets, combining existing methods which are also further developed in this network: ChemTrAyZer, and methods to calibrate ReaxFF parameters.
Enrolment in doctoral degree: Ghent.

3. Efficient (Bayesian) methods to estimate ReaxFF parameters

Objectives: To calibrate ReaxFF parameters for a given set of training data, an essential step for the automated force field parameterization envisaged in project 2.
Enrolment in doctoral degree: Ghent.

4. Large amplitude motions

Objectives: To efficiently provide reaction rate and equilibrium constants accounting quantum-mechanically for coupled anharmonic motion.
Enrolment in doctoral degree: RWTH.

Partners

Software for Chemistry & Materials B.V. (SCM) is a scientific software company located in Amsterdam, The Netherlands, developing software packages in the area of computational quantum chemistry and materials science. SCM develops, maintains, and markets the ADF Modeling Suite, used by computational (quantum) chemists, physicists and materials scientists in academia and industry. It includes the Amsterdam Density Functional (ADF) molecular DFT program, the periodic structure program BAND, the reactive molecular dynamics program ReaxFF, approximate DFT (DFTB) software, the COSMO-RS module for thermodynamics of mixed liquids, and their respective graphical interfaces and python scripting environments.

 

The Center for Molecular Modeling of Ghent University is a multidisciplinary research center that is currently composed of about 40 researchers from the Faculties of Sciences and Engineering and Architecture. The Center focuses on frontier research in six major areas: chemical kinetics in nanoporous materials, computational material research on the nanoscale, spectroscopy, many-particle physics, model development and bio- and organic chemistry. The whole team consists of one full professor, one associate professor, one part-time associate professor, two part-time assistant professors and one emeritus full professor, seven post-doctoral researchers, 21 PhD students, one administrative staff member and various master students on a yearly basis. The basis of the success of the CMM lies in the interdisciplinary composition of the research team which consists of chemists, chemical engineers, physicists, physical engineers and bio engineers. Since its foundation in 2000 it has acquired a prominent position in previous research fields.

The Chair of Technical Thermodynamics at RWTH Aachen University has established the concept of the “thermodynamic elevator”: the description of a process on all relevant scales starting from the molecules up to the full process scale. The chair presently hosts four professors and more than 40 PhD students. It is tightly engaged in cooperation projects on biofuel production and utilisation as well as on CO2 utilisation with industrial and academic partners. The PhD positions targeting graduation at RWTH Aachen are located in the Molecular Systems Engineering group led by Prof. Leonhard.