Condensable gases are the sum of condensable and volatile steam or organic compounds, including water vapor, which are discharged into the atmosphere in gaseous form at atmospheric pressure and room temperature. Condensable toxic and harmful...
Highlights with ‘COSMO-RS’
COSMO-RS Aided Design of New, Natural Deep Eutectic Solvents for CO2 Capture
CO2 capture from power plants is regarded as an effective midterm solution to reduce anthropogenic greenhouse gas emissions. In the case of an integrated gasification combined cycle (IGCC) power plant with precombustion CO2 capture, the...
Online COSMO-RS/SAC workshop in Chinese
Please join Wei-Lin Chen and our partner FermiTech for an online workshop on COSMO-RS and COSMO-SAC on 4 November 2022, 3pm BeiJing Standard Time. Wei-Lin will introduce the theory about the Continuum Solvation Model and...
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...