Efficient Treatment of Self-organizing Systems and Biomembranes
BIOVIA COSMOplex is a unique methodology extending COSMO-RS far into the regime of inhomogeneous systems, providing access to a series of physical-chemical properties. By this approach, COSMOplex yields results usually generated by molecular dynamics (MD), but at virtually no cost. COSMOplex is based on the COSMO-RS theory that derives the thermophysical behavior of liquids from quantum mechanical DFT calculations.
Due to its ability to simulate inhomogeneous systems, COSMOplex can also predict the concentration profile at a liquid-liquid or gas-liquid interface and even the average orientation of the molecules. The internal pressure profile at the interface directly corresponds to the interfacial energy. By applying an additional correlation function, the interfacial tension between two liquid mixtures can thus be predicted in a straight-forward manner. The liquids can be complex and even contain surfactants.
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