Highlights with ‘ReaxFF’

Atomistic effects of halide mixing in all-inorganic halide perovskites

Metal halide perovskites have emerged as highly promising materials for optoelectronic applications, showcasing exceptional properties that make them ideal candidates for solar cells and light-emitting diodes. State-of-the-art perovskite compositions often involve the mixing of diverse...

Additives & Modelling

The Dutch Association of Paint Technicians (NVVT) is organizing a focus session on additives and modelling on 23 January in Nieuwegein. Stan will give a 10-minute overview of how atomistic and continuum modeling can help...

Hyperthermal Erosion of Nanocomposites by N2 and AO: Reactive Molecular Dynamics Simulations

Development of lightweight and durable thermal protection structures (TPS) for the extreme aviation conditions of satellites and ballistic missiles is a cutting edge research field, requiring hyperthermal erosion test of the TPS. In particular, the...

Automatic discovery of transition states and local minima (video tip of the week)

In this video tip of the week we’ll automatically explore the Water splitting reaction on a rutile (TiO2 surface). With the help of the potential energy surface (PES) exploration task in AMS, transition states and...

AMS2023 Webinar Recordings

The recordings of the AMS2023 spring webinar series are now all available on our YouTube channel The AMS2023 Release: New Features Presented by Matti Hellström, SCM (Slides).  Discovering the uniqueness of hydrogen bonding with the...

AMS2023 Webinar series (spring)

Following the spring and fall AMS2022 webinars (see also the AMS2022 webinar playlist), we organized a new series of webinars this spring with experts on a range of different topics presenting theory, relevant applications, and...

Tribology: Friction coefficients via non-equilibrium molecular dynamics (NEMD) (video tip of the week)

In this video tip of the week Ole shows how simulate the friction coefficient of two quartz surfaces sliding against each other with the help of non-equilibrium molecular dynamics. The input file is available for...

AMS2023 New Release Webinar

Register for our FREE AMS2023 Released: New features Webinar! Learn about: Next Wednesday, May 17th, 2023, 15:00 CEST, with our Product Manager Matti Hellström. Register at: https://attendee.gotowebinar.com/register/4341128523549974617 Or subscribe below to get a personal invitation...

MD acceleration with collective variable-driven hyperdynamics (video tip of the week)

In this video tip of the week, Ole shows how to accelerate a low temperature pyrolisis simulation into the timescale of seconds with collective variable-driven hyperdynamics (CVHD). The results can then be analyzed with the...

AMS Workflow: Diffusion barrier from Arrhenius plot (video tip of the week, new tutorial)

The diffusion coefficient follows an Arrhenius behavior with respect to the temperature. In this video, we show how to calculate and visualize the prefactor D0 and barrier ΔE with the help of a PLAMS workflow...