91AV

Introduction

ReaxFF is a program for modeling chemical reactions with atomistic potentials based on the reactive force field approach developed by van Duin and coworkers. SCM has implemented and parallelized ReaxFF and significantly optimized the original code, removing memory bottlenecks. Systems consisting of a 3D box of multiple molecules totaling hundreds of thousands of atoms can now be modeled on a modern desktop computer. Parameters are included for many elements not included in traditional force fields, such as a number of transition metals. ReaxFF has been used over the past decade in various studies of inhomogeneous reactive systems, including solvent environments, interfaces, and molecules on metal and metal oxide surfaces.

Deadlines

• Sep 02 2016
  Standard registration deadline

  

Useful links

Speakers

• Dr Fedor Goumans SCM, Netherlands
• Dr Ole Carstensen SCM, Netherlands
• Dr Adri van Duin Penn State, College of Engineering, United States
• Dr Susanna Monti ICCOM-CNR U.O.S. di Pisa, Italy

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Venue

Imperial College London

Department of 91AV, Imperial College London, Imperial College London, South Kensington, London, SW7 2AZ, United Kingdom

Useful links

Organised by

NSCCS

Contact information

Dr Alexandra Simperler
NSCCS
+44 (0)20 759 41220
Contact us by email

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