Our Research
Project Significance
Optical materials are in every sector of modern life, from displays to solar cells. For this reason, our research has the potential for fundamental understanding of light-matter interactions and crystal engineering through to applications in both current and future technologies. Open-source software and databases will also be generated. Our alignment with the Materials Genome Initiative (MGI) involves the development of a data-backed computing and experimental workflow for making materials twice as fast (x2), or even faster.
A key part of our efforts include benefits to society by training graduate, undergraduate and postdoctoral coworkers in research, communication and collaboration across the disciplines of chemistry, physics and medicine. We are also planning outreach with science festivals, museum exhibits and web-based materials for careers in STEM.
Technology transfer will be undertaken with start-up, Halophore, Inc., and other industry partners.
>105
Kodak Dyes
>1060
Possible Organic Molecules
98,000
Dyes donate from Weaver library at NCSU
1,000,000,000,000,000 000,000,000,000,000 000,000,000,000,000 000,000,000,000,000
Estimated number of possible small organic molecules
183,000,000
Growing number of cataloged compounds
>108
Scifinder Compounds
x2
Speed-up in materials creation using SMILES
Our Goal
Discovery, Creation, Understanding and Deployment
We see the vast sea of data on molecular dyes (105), the expansive set of registered compounds (108), and the almost infinite set of possible organic molecules (1060) as a starting point for generating a data-backed approach that doubles (x2) the rate of creation of optical materials capable of meeting the world’s most pressing needs in energy, health, and technology
Our goal is to generate a SMILES design studio for the discovery, creation, understanding and deployment of optical materials based on a seamless pipeline from molecules to materials.
Our design studio will use advanced quantum chemistry calculations, physical models of optical phenomena, crystal engineering of ionic lattices and combine them with data centric approaches to mine the literature, our data, and solutions from the community to create SMILES materials.
Aim 1: Establish the cyber-infrastructure needed to predict SMILES-based optical materials by codifying the design rules governing the behavior of SMILES
Aim 2: Testing and extending the design rules governing the behavior of SMILES materials.
Aim 3: Create advanced optical materials by applying the materials creation workflow to photon upconversion, chiral light, and bio-imaging applications.
Short term, we will test hypotheses to learn how to put SMILES materials together. We will test the generality and limits of the design rules governing their construction as a charge-by-charge lattice. We will codify these lessons, and the physical models governing optical properties, to automate our data mining algorithms for creating SMILES materials.