MSE IV: Project vision

Your participation in the next phase of the Consortium will assure that new technology can be applied to your most pressing applications at the earliest possible date.

This vision details a partial list of projected new features which can be pursued for MSE within the framework of Phase IV.

Based upon how many companies support this consortium and upon the priorities expressed by member-companies, we will select for implementation from among the following developments (and any other developments that your company may propose):

1. Mutual diffusivity

Mutual diffusivity is required for implementation of a first-principles model for mass transfer calculations.

2. Interfacial tension

Interfacial tension would enable a number of important calculations in the future including, but not limited to emulsions.

3. Additional chemical systems

a. Metal silicates
b. Transition metal cyanides
c. Scaling and corrosion inhibitors
d. Supercritical CO2 in the presence of various minerals and brines
e. Extend oil- and gas-related systems including Sr, FeII, sulfide, formate, acetate, and ammonia chemistry in aqueous systems and in the presence of methanol and glycols

4. Ionic liquids

Recently, we started a preliminary project to examine the applicability of MSE to ionic liquids. It is already evident that MSE makes it possible to reproduce both phase equilibria and transport properties of ionic fluid mixtures. However, more work is needed to establish a comprehensive treatment of common ionic liquids.

5. Gas solubility predictions in MSE chemical environments

This would extend prior work in the area of predicting hydrocarbon gas solubility to cover the solubility of other industrially important gases in environments that may contain dissolved electrolytes and nonaqueous solvents. Such a capability is available to a degree for aqueous environments via the Setschenow framework but is not available in the current MSE.

6. Selection of individual oxidation states in redox calculations

This would give the user more flexibility to eliminate oxidation states that are not produced in reality even though they are thermodynamically stable. Such phenomena are quite common in practice, for example with nitrogen and halogen species.

7. First-principles model for prediction of mass transfer

Utilizing the new, mutual diffusivity model noted above as part of MSE IV, we would be able to implement a first-principles model based on the Stefan-Boltzmann formalism resulting in a highly predictive heat and mass transfer limited tower program including the ability to simulate packed columns.