Periodic Reporting for period 1 - NET (Nanoreactivity at drastically Extended Timescales)
Berichtszeitraum: 2017-09-01 bis 2018-08-31
Current modelling platforms are either unable to address such long scales, or require expensive supercomputer facilities. This provides a business opportunity for methodological developments that would make possible running such simulations. The ReaxFF method is an ideal candidate to address that need. It is an approximate, fast methods, capable of dealing with relatively long time scales and large system sizes. It is a force field method that employs a series of empirical relations to describe the energy and forces of the materials, also describing bond-breaking reactions. ReaxFF is arguably the most transferable reactive empirical force field method (it has been applied to virtually all classes of materials and its current development covers most of the elements in the periodic table) and its balance of accuracy and speed makes it the computational method of choice for atomistic-scale dynamical simulations of chemical reactions. However, meeting the demands of materials modellers will require important developments. Namely, it will require extending ReaxFF to drastically longer time scales, in order to achieve large time and length scales with high-accuracy atomistic resolution, currently a major bottleneck for industrial modellers. SCM has addressed such demand by extending ReaxFF into a robust, accurate and predictive method for modelling reaction dynamics at industrially relevant scales, without the need for supercomputing resources. This required the implementation of acceleration techniques, coupling molecular dynamics and statistical mechanics models.
The CVHD scheme was subsequently implemented into ReaxFF, coupling statistical mechanics with molecular dynamics and incorporating feedback from test-users. The result was released commercially in September 2018, as part of SCM’s Amsterdam Modeling Suite.