Features

Engineering thermodynamics.

COSMO-RS

CULGI includes a re-coded and re-optimized version of the powerful COSMO-RS methods. COSMO-RS is originally invented by Dr. Klamt, COSMOlogic Gmbh.

Using COSMO-RS, the user is capable of predicting thermodynamic properties such as pK, logP and mixing Gibbs energies from the molecular composition.

COSMO-RS is particularly useful for calibration coarse-grained simulations.

Another special feature of CULGI’s COSMO-RS is that we can offer the method based on superfast empirical and semi-empirical quantum calculations.

UNIFAC

UNIFAC is the de-facto standard in chemical engineering thermodynamics. It is used to calculate a variety of thermodynamic properties of industrial solvent (mixtures), such as mixing Gibbs energies. CULGI has re-implemented the UNIFAC method from NIST, based on the extensive Thermodynamic Data Engine.

The implementation uses CULGI’s proprietary SMARTS-based group-typer that allows the rapid identification of user-supplied groups or fragments in a molecule. UNIFAC calculations are high-speed. In a typical situation, the calculation of an activity coefficient takes less than a millisecond per system.

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