CULGI presents 24th May 2016:
Hybrid datamining-thermodynamic method for coarse-grained phase calculations in petrochemical and biological complex fluids
Johannes G.E.M. Fraaije and Ruben Serral Gracia Oral Session 7: Phase Equilibria 1 (Costa Verde)
14th International Conference on Properties and Phase Equilibria for Product and Process Design PPEPPD 2016 22-26 May 2016, Porto, Portugal
Culgi 10.0 has been released on the first working day of 2016. We focus this time on accurate parameterization of soft coarse grained models for quantitative property prediction of complex mixtures. Further, we introduce new free energy calculation tools based on thermodynamic integration, while the existing Monte Carlo based free energy tools are enhanced with more natural ensembles. With Culgi 10.0 you are now equipped to interface with all your in-house databases directly from the library.
In a recent paper (Journal of American Chemical Society, 2015, 137, pp. 9870–9876) researchers from IBM and Schlumberger present AFM (Atomic Force Microscopy) images of asphaltenes in which benzene ring structures and other flat molecular structures are made clearly visible (see picture).