Highlights with ‘COSMO-RS’

Solvent optimization (video tip of the week)

In this sixth video tip of the week, Ole showcases how to optimize a solvent or solvent system for an EHS compliant liquid-liquid extraction. The video is a GUI version of the solvent optimization tutorial...

Quick thermodynamic properties with COSMO-RS (video tip of the week)

In Ole’s 3rd tip of the week video, learn how to easily and quickly calculate thermodynamic properties of fluids with COSMO-RS, using vapor pressures of a mixture as an example. Our COSMO-RS module includes a...

Hands-on workshop virtual winter school on computational chemistry, 24 February

Fedor, Ole, and Thomas will give a 3-hours online workshop for the virtual winter school on 24 February, 2-5pm CET. Please register to participate and receive a demo license to follow along. In the 2020...

Automated redox potentials assessment of dyes for photelectrochemical cells

Dye-sensitized photoelectrochemical cells (DS-PEC) are promising systems for sustainable fuel production. A great advantage for their design is the modularity of these systems. In particular, it is of interest to tune the dye’s optical and...

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...

In Silico Solvent Selection for Lignocellulosic Biomass Conversion

Renewable lignocellulosic biomass-derived platform chemicals, such as furfural and 5-hydroxymethylfurfural (HMF), offer promising pathways to tomorrow’s polymers, fine chemicals, and pharmaceuticals. High HMF yield from fructose dehydration in the aqueous phase is severely curtailed by...

Solving arson cases with AI and thermodynamics (COSMO-RS)

In arson cases, evidence such as DNA or fingerprints is often destroyed. One of the most important evidence modalities left is relating fire accelerants to a suspect. When gasoline is used as accelerant, the aim...

AMS2020 released: ML Potentials, G0W0, QM/MM, multiple COSMO-RS species

The SCM team is proud to present the Amsterdam Modeling Suite 2020. Read the release notes for more details. A fast G0W0 and RPA implementation is available in ADF. Furthermore, ADF has been fully integrated...

SCM at AIChE, Orlando

Come and talk to Nick about your chemical engineering challenges at the annual AIChE meeting mid-November in Orlando. At the SCM booth (#143) he’ll be happy to discuss how the COSMO-RS module in the Amsterdam...

AMS2019 released: ReaxFF fitting, polymers, AMS with GFN1-xTB & MOPAC

We are proud to announce the new major release of the Amsterdam Modeling Suite, AMS2019, containing many new powerful capabilities through the AMS driver. Set up advanced PES explorations such as accelerated MD, molecule gun,...