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...
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...
A recent Nature Communication paper characterizes a model MoS2 hydrodesulfurization catalyst compound under operating conditions -high temperature and high pressure- for a model organosulfur compound by combining STM with DFT calculations. The combined experimental and...
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...
Our latest advanced tutorial shows how to reparametrize a ReaxFF force field. Follow the tutorial to get hands on with newly developed features in the Amsterdam Modeling Suite: ADFTrain: Create, manipulate, and visualize force field...
Collective Variable Driven Hyperdynamics as developed by Kristof Bal and Erik Neyts is a novel simulation method capable of accelerating molecuar dynamics simulations well into the microseconds to seconds regime. Check out our new Advanced...
We will be holding advanced AMS2018 hands-on workshops in China & Japan, in collaboration with our resellers and local universities. In China we will have two 2-day workshops in Beijing (22+23 October) and Dalian (24+25...
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...
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...
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....