Highlights with ‘ReaxFF’

Comparing ReaxFF parametersets with ParAMS (video tip of the week)

Which ReaxFF parameters should I use? In this video tip of the week, Ole shows how the ParAMS module in AMS2023 can be used to quickly compare the perfomance of existing ReaxFF parametersets for a...

Detecting reactions from MD trajectories: ChemTraYzer2 (video tip of the week)

In this video tip of the week, Ole shows how to automatically obtain elementary reactions and rate constants from reactive MD trajectories. The video is based on the step-by-step tutorial Detecting reactions from MD trajectories.

Hands-on Workshop German National High Performance Computing Center / Atomistic Simulation Center, 22 March

Together with the Atomistic Simulation Center (ASC) we will teach you how to use the Amsterdam Modeling Suite locally and run simulations on the German HPC Center (NRC). The hands-on workshop will take place on...

Modeling Li-metal plating at the graphene surface

Graphitic electrode materials are central to Li-ion battery technology because of their high electron conductivity, high surface area for Li intercalation, and thermal and chemical stability. Li-intercalated graphite has large specific capacity that can be...

New tutorial: Chemical Vapor Deposition / Atomic Layer Deposition with ReaxFF

Gain inside into the modeling concepts behind a fully atomistic simulation of chemical vapor deposition. A new step-by-step ReaxFF tutorial shows how acceleration methods combine with the molecule gun/sink to simulate chemical vapor / atomic...

Ultalight aerogels from protein aggregate pyrolysis – experiments and ReaxFF simulations

The integration of two-dimensional (2D)-graphene (G) and one-dimensional (1D) carbon fibers (CF) has excellent potential as a new type of carbon structure. Yet, it remains largely unexplored mainly because of the inability to fabricate such...

AMS2022 Webinar series (fall)

Following the spring series of AMS2022 webinars (see also the AMS2022 webinar playlist), we are organizing a new series of webinars this fall. We will again have experts on a range of different topics presenting...

AMSmovie: Radial distribution functions (video tip of the week)

In this last video tip of the week before a longer break, Ole shows how to calculate radial distribution functions from within AMSmovie. More trajectory analysis is found in the according section of the AMS...

Fundamental Insights in Novel Graphene-Glassy Carbon Hybrid Materials with ReaxFF

Using graphene (Gr) and glassy carbon (GC) as building blocks, recently a hybrid material with superior electrical and electrochemical properties was introduced. 2D monolayer graphene is considered as the gold-standard for electrical conductivity with its...

Understanding hygrothermal degradation of crosslinked epoxy polymers with ReaxFF

Computational scientists at the North Dakota State University have published a paper where they described how they used a reactive molecular dynamics to study the physical and chemical degradation in polymeric epoxy network contaminated with...