Highlights with ‘ReaxFF’

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...

AMS polymer builder: Generating periodic polymer structures (video tip of the week)

In this 11th video tip of the week, Ole talks about to take molecular structures generated by the polymer builder and pack them into a periodic box for property estimation such as the glass transition...

Webinar on Polarizable embedding models for spectroscopy by Prof. Chiara Cappelli and Dr. Franco Egidi: Thursday 26 May 2022, 3pm CEST

Franco Egidi and Prof. Chiara Cappelli from SNS Pisa will provide a presentation of the latest developments of QM/FQ embedding models and their usage in spectroscopy applications and demonstrate how to use some of these...

Webinar on Potential Energy Surface Explorations by Dr. Nestor Aguirre: Thursday 19 May 2022, 3pm CEST

Dr. Nestor Aguirre is SCM’s expert on multiscale modeling and working on integrating and improving features like the potential energy surface exploration and kinetic Monte Carlo modules in the Amsterdam Modeling Suite. In this forth...

Webinar on ParAMS by Dr. Matti Hellström: Thursday 05 May 2022, 3pm CEST

Dr. Matti Hellström is SCM’s product developer and supervised the development of ParAMS, the parameter optimization toolkit of the Amsterdam Modeling Suite.In this third session of the AMS & Science 2022 webinar series titled Parametrize...

Molecular Dynamics Webinar by Dr. Tomáš Trnka: Tuesday 03 May 2022, 3pm CEST

Dr. Tomáš Trnka is SCM’s expert on molecular dynamics and accelerated dynamics.In his upcoming webinar talk Molecular Dynamics: Tips, Tricks, and the Properties of Matter (slides) Tomáš will share some best practice approaches and know-how...