May 11, 2016
Report

Accelerating the Development of “Transformational” Solvents for CO2 Separations, Quarterly Progress Report, Budget Period 1, Q3, 2014

Abstract

Quarterly Progress Report, Budget Period 1, Q3, 2014 - The program team made significant progress in Q3 of FY 15. Subtasks 2.1 and 2.2 and 3.1 were completed. The modeling team developed a reduced model that was able to simulate material properties in a day within 90% accuracy of the full-scale molecular dynamics simulations that had previously taken up to 2 weeks each to complete. This reduced model enabled the team to predict materials properties of 100 candidate compounds and identify target molecules. This model also enabled us to discover the most critical elements of viscosity in these compounds, internal hydrogen bonding and molecular stacking. The synthesis team has synthesized 13 candidate molecules with steric tuning of candidates in addition to two new classes of CO2BOL derivatives containing silanes (for charge solvation) and Fluorine (for electronic tuning). The synthesis team has identified multiple candidates that show a reduced viscosity compared to the standard from the previous study. The engineering team has designed and assembled a new PTV cell that would allow for standardized testing for viscosity, density, vapor-liquid equilibria and kinetics all on a 20 mL sample volume. This PTV cell is the first of its kind, where equilibria data can be gathered running like a PTx cell, while adjusting volume of the cell with an internal mini wetted-wall contactor allows for measurements of CO2 flux to be performed. This cell will allow testing of all materials properties at the same temperature and pressure in a single measurement, ensuring all data is collected at the same temperature, pressure, loading, viscosity etc… This cell will expedite testing to allow screening of material properties without having to go through formal scale up to 2-3 L to get kinetic data. This cell will be the main focus of testing in Task 4

Revised: May 15, 2018 | Published: May 11, 2016

Citation

Heldebrant D.J., P.K. Koech, R.J. Rousseau, and V.A. Glezakou. 2016. Accelerating the Development of “Transformational” Solvents for CO2 Separations, Quarterly Progress Report, Budget Period 1, Q3, 2014 Richland, WA: Pacific Northwest National Laboratory.