Objective #1
To Develop Separations Systems Driven by Emergent Properties and Structures from Weak Molecular Interactions
The overall goal of this objective is to discover new chemical systems where combinations of metals and ligands emerge into unique structures from non-covalent, or otherwise weak, interactions that can be leveraged for highly selective and green chemical separations of metals. The weak bonding interactions targeted in this objective generally include hydrogen bonds, dispersion forces, ion-dipole interactions, dative bonds, host-guest interactions, and others that link molecular constituents into extended arrays that affect physical properties such as solubility. The separations methodologies that are applied here include using selective precipitation, leaching, or chromatography. The effectiveness of systems discovered in this work is being gauged by the extent that they recover targeted metals and the selectivity of that recovery compared to potentially interfering ions. An important, current goal for includes demonstration of these principles for and developing the collaborative framework between experimental and computational/theoretical groups within CSSM to understand the forces at work that delivery selectivity. Ultimately, the approach will be extended to a variety of metal ion targets and the development of systems whose underlying principles can be predicted a priori.
Objective #3
Establishing Fundamental but Practical Theoretical Concepts and Tools Applied to Metal Separations
The overall goal of this objective is to develop fundamental understanding of dynamical phenomena related to electron spin and nuclear motion that can be applied to metals separations problems. Electronic spin is one of the most fundamental and profound observables in quantum mechanics, and spin manipulation is an important topic today with various real-life applications, for example, magnetic data storage. We contend the spin polarization originating from nuclear dynamics should have broad implications for a wide range of phenomena, including novel chirality-induced spin selectivity effects, magneto-chemical metal separations reactions, or even organic spintronic devices. This effort is encompassing a strong collaboration between the theory, spectroscopy, and experimental teams within CSSM.
Objective #2
To Study Redox Chemistry for Tailored for Separations Using Thermodynamic and Kinetic Principles
The overall goal of this objective is the discovery of new chemical systems that enable efficient separations of targeted metal ions using metal- and/or ligand redox process on the basis of thermodynamic and/or kinetic principles. Redox active ligands and/or metal cations will enable predictive and selective metal partitioning through kinetic and thermodynamic means. Redox process will be coupled with phase changes such as liquid-liquid extraction, leaching, or precipitation to achieve separations. And separations performance will be evaluated by metals recovery and separations factors. In current work, synthetic teams are working with their theory/computation counterparts and the spectroscopy team to discover fundamental phenomena related to redox chemistry and, e.g. magnetic field effects. Ultimately, these observations will be leveraged into new separations systems.