Highlights with ‘materials science’

Work functions at interfaces with BAND (video tip of the week, new tutorial)

In this video tip of the week, Ole demonstrates how easily the work function can be calculated with our periodic DFT code BAND due to the support of true 2D-periodicity. A step-by-step version of the...

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...

Thermal Management: Conductivity of 2D Covalent Organic Frameworks with Nanopores

Managing temperatures is essential for the lifetime and performance of many materials and their devices. Two main applications include electronic devices and spacecraft. Covalent organic frameworks (COFs) are crystalline porous polymers, with tunable properties such...

MRS Fall Meeting: 27 November – 2 December

Drop by booth 1008 at the MRS fall meeting in Boston to grab a stroopwafel and talk to Fedor about your materials research & development challenges! If you develop batteries, polymers, catalysts, OLEDs, or other...

Thermal transport via non-equilibrium molecular dynamics (new Tutorial)

Learn how to calculate the temperature dependent thermal conductivity via a non-equilibrium molecular dynamics ansatz. The tutorial is based on E.M. Moscarello, B.L. Wooten, H. Sajid, L.D. Tichenor, J.P. Heremans, M.A. Addicoat, P.L. McGrier, ACS...

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...

Meet SCM fall 2022 at various events

Come and talk to us about your R&D challenges and collaboration opportunities! We will be at various events in the Netherlands this fall: 14 September 2022, KNCV-CTC Seminar, Amsterdam (Stan) 21+22 September 2022, CHAINS, Veldhoven...

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...

AMS GUI: How to use ‘Tune Geometry’ (video tip of the week)

In this 13th video tip of the week, Ole shows how to use some functions of the ”Tune Geometry” dialogue to position an adatom as well as a partial optimization of an edited structure with...

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...