Understanding Molecular Structure and Dynamics to Design Better Materials
We seek to understand how molecular interactions and dynamics govern the properties of complex liquids and soft materials. By combining ultrafast vibrational spectroscopy, molecular simulations, and theory, we connect molecular-level structure and dynamics to macroscopic material behavior. Our research spans energy-storage electrolytes, deep eutectic solvents, acid-base complexes, and responsive polymers.
Research Themes
Electrolytes for Energy Storage
Deep eutectic solvents
Quantum Mechanics in Acid-Base Complexes
Challenge: How do solvation structure and intermolecular interactions control ion transport?
Key Questions
- What determines lithium-ion solvation?
- How do ion pairs form?
- What controls electrolyte transport?
Applications
- Better batteries
- Safer energy storage
Featured Paper
Solvation Structure and Dynamics of the Lithium Ion in Organic Carbonate-Based Electrolytes: A Time-Dependent Infrared Spectroscopy Study
J. Phys. Chem. C (2016) by Fulfer and Kuroda.
Challenge: Understanding how interactions determine solvent properties, such as solubility.
Key Questions
- What molecular heterogeneities exist?
- How do DES components interact?
- What controls their dynamics?
Applications
- Designer solvents
- Efficient separations
Featured Paper
Evidence of Molecular Heterogeneities in Amide Based Deep Eutectic Solvents
J. Phys. Chem. A (2018) by Cui and Kuroda.
Challenge:
How do acid-base interactions and proton sharing influence molecular structure, hydrogen-bond
networks, and chemical dynamics in complex liquids?
Key Questions
- What controls proton transfer?
- How stable are acid-base complexes?
- How do they alter solvent structure and dynamics?
Applications
- Catalysis
- Proton-conducting materials
Tools & Methods
Characterizes molecular structure, hydrogen-bonding interactions, and chemical speciation through vibrational fingerprints.
Tracks structural fluctuations and intermolecular interactions on femtosecond timescales.
Measures vibrational relaxation and molecular dynamics in real time.
Provides atomistic insight into structure, solvation, and transport processes.
Links molecular structure and interactions to spectroscopic observables and reaction mechanisms.