Extension of the eSAFT-VR Mie equation of state from aqueous to non-aqueous electrolyte solutions

Mixed Solvent Electrolyte Solutions: A Review and Calculations with the eSAFT-VR Mie Equation of State

“…or solvent-specific parameters (Held et al). This is in accordance with our own conclusions from our previous work, where it was not possible to get accurate MIAC with the same ionic diameters in multiple solvents when a constant RSP was used . The same observation can be made about another eEoS, Q-electrolattice EoS, that also utilized different ionic diameters in different solvents …”

“…82 However, in a latter publication, the model was modified to incorporate a salt-concentration-dependent RSP, as this was found necessary to extrapolate to nonaqueous, single salt solutions, while retaining the same ionic parameters for the model. 83 85 where the original ePC-SAFT was used: a combination of PC-SAFT + DH without a Born term, while a constant RSP was employed. Numerous nonaqueous−salt and mixed solvent water−methanol/ethanol−salt systems have been evaluated (10 systems with methanol, 9 with ethanol), and some new experimental data were presented.…”

“…The database contains MIAC and VLE data for mixed solvent electrolyte solutions, namely, water−methanol−alkali halide salts and water−ethanol−alkali halide salts. The pure solvent MIAC data that we used in our previous work 83 are included to show the accuracy of the model in the limit of pure solvents.…”

“…Some indicative mixed solvent VLE and LLE results were also presented with this version of the model . However, in a latter publication, the model was modified to incorporate a salt-concentration-dependent RSP, as this was found necessary to extrapolate to nonaqueous, single salt solutions, while retaining the same ionic parameters for the model . Mixed solvent MIAC, VLE, and LLE will be addressed in this work.…”

Carbonation in Low-Temperature CO2 Electrolyzers: Causes, Consequences, and Solutions

“…Creative GDE designs will be of paramount importance to overcome the flooding problem. , Multiscale/multiphysics modeling: CO2R at the electrode is a complex phenomenon that involves multiple phases (gas/liquid/solid) and reactions (homogeneous and heterogeneous), which are affected by the presence of electrolytes and electric field. Advanced modeling of the near-electrode and membrane environment will provide useful insights into the carbonation phenomena that is affected by mass transport, electrochemical and homogeneous reactions, and thermal effects. − Moreover, advanced thermodynamic modeling using electrolyte equations of state and molecular simulation are essential for predicting the key thermodynamic, transport, and structural properties of the relevant liquid systems. − Such properties are the mutual solubilities (e.g., gases in the aqueous electrolyte phase), transport coefficients (i.e., Maxwell-Stefan and self-diffusivities, ionic conductivities, viscosity), and partial molar properties. − Electrolyte-free electrolysis: The presence of electrolytes in CO 2 electrolyzers has several disadvantages. First, liquid products are contaminated with the electrolytes, which complicate the downstream process.…”