458831 Automated Event Detection and Rate Constants for Complex Systems with Reaxff

Tuesday, November 15, 2016: 1:32 PM
Yosemite A (Hilton San Francisco Union Square)
N. Ole Carstensen, Software for Chemistry & Materials, Amsterdam, Netherlands, Malte Döntgen, RWTH Aachen University, Aachen, Germany and Kai Leonhard, Chair of Technical Thermodynamics, RWTH Aachen University, Aachen, Germany

Complex chemical engineering processes are ultimately determined by molecular processes, often in complex systems. Reactive molecular dynamics techniques such as ReaxFF afford insight at the atomistic level in complex chemical processes such as combustion, heterogeneous catalysis, battery discharge and material degredation.

We will discuss how automated detection tools give both qualitative and quantitative insight in chemical reactions and physical events such as adsorption and diffusion. Chemical reaction pathways for complicated reactions can be mapped out and browsed and reaction rates automatically determined.

Accelerated dynamics techniques give access to even longer time scales at the molecular level, enabling better integration with mesoscale tools for multi-scale methods used for modeling chemical engineering problems. We will introduce a few available acceleration techniques, in particular the force bias Monte Carlo.

Finally, we will highlight the advantage of having DFT, DFTB, ReaxFF and continuum methods for fluid thermodynamics (COSMO-SAC + COSMO-RS) in a comprehensive software package, the ADF Modeling Suite. A single integrated graphical interface and extenisve cross-module scripting tools ensure ease of use across all modeling tools.

Extended Abstract: File Not Uploaded