Highlights with ‘COSMO-RS’

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...

Reparameterization of COSMO-RS for ionic liquids

New and improved COSMO-RS parameters for CO2 solubility in ionic liquids In a recent Green Energy & Environment publication Lei and coworkers present a reparametrization of COSMO-RS parameters for ionic liquids within the ADF framework....

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...

Developers Tomáš Trnka (ReaxFF) and Nick Austin (COSMO-RS) join SCM

The SCM team is very pleased to welcome Dr. Tomáš Trnka and Dr. Nick Austin per 1 September 2017, as Horizon 2020 SME innovation associates. Tomáš is finalizing his PhD in biomolecular chemistry with Prof....

Gas Solubility in Ionic Liquids

In a recent Chemical Reviews paper researchers from the Beijing University of Chemical Technology have reviewed various models for predicting solubility of gases in ionic liquids (ILs), with a focus on CO2. The predictions of...

COSMO-SAC-2013: Improved thermodynamic properties predictions

Xiong, Sandler, and Burnett (Chemical Engineering, University of Delaware) recently reported a new COSMO-SAC-2013 model, with parameters also available for the COSMO-RS implementation in ADF. With a single set of universal parameters, COSMO-SAC-2013 provides higher accuracy than previous...

logKow: assessing bioaccumulation of flame retardants

Brominated benzylpolystyrene (BrBPS) are used as flame retardants. Since BrBPS are used in so many different applications, their environmental fate is of great interest. In particular, relevant properties for a risk assessment are the bioaccumulation rate, toxicity potential...