(emsl12) Electroactive Materials for Anion Separation
EMSL Project ID
1577
Abstract
The overall objective of the program is to develop a fundamental understanding of the relationship between the structure/composition of electroactive materials and their ability to reversibly and selectively bind anions. Electroactive materials of interest include molecular binding agents and polymers. We are particularly interested in materials that contain redox sites since the oxidation and reduction of these sites lead to reversible uptake and elution of anions, assuming no chemical/electrochemical reactions occur during the intercalation/de-intercalation processes. We intend to use in-house computational capabilities to enhance our ability in the design and synthesis of new anion selective agents (molecular and polymer). More specifically, we intend to use computational methods to prioritize the agents that should be synthesized and tested. Erich Vorpagel has advised us that a reasonable starting point is to use the InsightII software! from MSI, which has the ESFF force-field for organometallic compounds. Initially, we intend to determine if the software is suitable for our applications. To this end, we would compare calculated structures with structures obtained through single crystal x-ray diffraction of compounds that we have recently synthesized and tested. Once this is established, then we could confidently use the software to prioritize the next set of compounds that we would like to synthesize.
Project Details
Project type
Capability Research
Start Date
1999-06-01
End Date
2001-10-01
Status
Closed
Released Data Link
Team
Principal Investigator