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Department of Chemistry Aurora Clark Group


Computational Solution, Interfacial Chemistry, and Theory Development

 

1) Complex Liquid Interfaces

Liquid/liquid interfaces are highly heterogeneous both structurally and dynamically. We ask the question – can we create designer liquid interfaces for specialty applications, like separations.

2) Solution Phase Behavior

Multicomponent solutions can, under the right circumstances, separate into two phases. This behavior is relevant to a number of fundamental scientific questions, such as “How did the first membranes evolve in early earth?” or “Can we use phase separation to enhance drug delivery?”. We study and develop tools to understand the different mechanisms by which liquids can undergo phase transformation.

3) Structured fluids

Structured fluids exhibit hierarchical ordering of solutes and solvent across length and timescales. They are ubiquitous  within industry (for example solvent extraction or cleaning detergents) and basic science (for example the study of liquid interfaces, shear induced thinning of emulsions, and the synthesis of nanoparticles). We are interested in sub ensemble analyses that elucidate the fundamental physicochemical properties and their relation to the solution rheology.

4) Topological Data Analysis (TDA) in Chemistry

Simulation data contains much more information than we often consider. Why not use the patterns and shapes of data from simulation to explore and generate new knowledge that we might miss using chemical intuition alone?

 

Funded By

 

In The News

“Our goal in search is to help people expand their knowledge of the world, and we’re delighted to see that our PageRank algorithm is being used to do just that with this innovative and efficient molecular research method,”

-Amit Singhal, Google Fellow and Senior Vice President.

DOE Highlight on our Cover Article below: https://science.energy.gov/bes/highlights/2019/bes-2019-03-g/

DOE Highlight on Liquid:Liquid Heterogeneity:
https://science.energy.gov/bes/highlights/2018/bes-2018-08-a/