Highlights with ‘polymers’

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...

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....

ReaxFF videos on polymer properties: CTE, Tg

Have a look at these two new videos demonstrating the tutorials for modeling the glass transition temperature and the thermal expansion coefficients of thermoset polymers.

Strategic partnership Kebotix and SCM to accelerate materials innovation

To boost our materials discovery solutions, we join forces with Kebotix, experts in secure, scalable, AI-accelerated workflows (press release). SCM and Kebotix are developing an integrated software platform to enable researchers to develop new and...

Reversing fatigue in carbon-fiber reinforced vitrimer composites

To address the irreversibility of fatigue in polymer composites, a recent study showed that vitrimeric polymers can be used to reverse the fatigue damage through topological rearrangement of the marcomolecular network, self-healing the polymers. To...

Reparametrization of COSMO-RS for (polymer) ionic liquids

COSMO-based model for gas solubility in polymer ionic liquids (2021 paper) Gas solubility in polymers plays an important role in processing advanced polymer materials. An important and relatively unexplored class of polymers is polymer ionic...

Accelerated ReaxFF simulations of biodegradation of polymers

Biodegradable polymers with elastic properties have gained tremendous attention in the field of tissue engineering. Polyesters are prevalent biomaterials used for fabricating scaffolds for bone tissues. Recently, the reactivity of hexanediol-co-citric acid was studied using...

Palladium makes PVC industry greener

Poly vinyl chloride (PVC) is one of the most widely used polymers with low cost and outstanding performance, which is synthesized through free radical polymerization reaction of vinyl chloride monomer (VCM). Currently, activated carbon (AC)...