Highlights with ‘COSMO-RS’

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,...

COSMO-RS: Prediction of cellulose solubilities in ionic liquids

In a recent publication Yunhan Chu et al. have presented an automated computational framework for the prediction of cellulose solubilities in ionic liquids based on COSMO-RS. The logarithmic activity coefficients and excess enthalpies were calculated...

ACS fall meeting Boston: Amsterdam Modeling Suite 2018 preview

Going to the American Chemical Society fall meeting in Boston? Fedor would love to talk to you about which keeps you busy scientifically! SCM will be at the expo at booth 1119 (Sun 5.30-7.30 pm,...

COSMO-RS: Fast sigma profile estimations and new UNIFAC implementation

Fast estimation of sigma profiles for high-throughput screening Thermodynamic properties of liquids and solutions can now be very quickly predicted, through fast approximations of sigma profiles through SMILES strings or xyz coordinates. These new fast...

Discuss computational chemical engineering at WCCE10

Ole and Nick will represent SCM at the 10th World Congress of Chemical Engineering, held in Barcelona from 1-5 October. At the SCM booth at the Expoquimia (2-6 October) they will happily demo ReaxFF for studying...