Highlights with ‘ReaxFF’

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...

ReaxFF webinar by Adri van Duin: 26 April 2022, 3pm CEST

Prof. Adri van Duin, the developer and mind behind the bond-order based reactive force field method ReaxFF will start off our new AMS & Science webinar series with the following presentation.Do not miss this exciting...

Understanding biological matrix composites using ReaxFF Simulations

Sustainable composite materials are becoming more sought after and especially the development of novel degradable biocomposites from biological matter is a promising pathway to answering the increasing global demand for sustainable materials. Roumeli et al....