Predictive Materials Modeling Laboratory

@ University of Louisville

Welcome to PMML!

Our team is interested in gaining understanding of relationships between structure, property, and processing in materials and reactive interfaces at the molecular level for energy applications. Our end goal is to utilize such knowledge to accelerate discovery/design of new functional materials with prescribed physical properties, and identify routes to synthesize them. To achieve this goal, we integrate electronic structure calculations, ab-initio / classical / coarse-grained molecular dynamics simulations, big-data analytics, and machine learning techniques. Our current focus is on:

  • Electrolytes, and Electrode/Electrolyte interfaces in Lithium-sulfur and Li-oxygen batteries

  • Mechanics of self-assembled nano-particle superlattices

  • Designing improved oxide electrocatalysts for hydrogen evolution and oxygen reduction

  • Synthesis routes, and engineering 2D materials,

  • Structure-property-processing maps in advanced manufacturing

We collaborate extensively with experimental groups at universities (UofL and outside), and national laboratories (mainly Argonne National Lab). If you are interested in collaborating with us, please contact Badri (see contact information below).

Recent highlights

  • 04/23/2021: Our article on "Defect dynamics in two-dimensional black phosphorus under argon ion irradiation" got published in Nanoscale. This is also Saransh's first paper. Congrats Saransh!

  • 04/23/2021: Saransh and Badri presented our works on a) defect dynamics in phosphorene under ion radiation (Poster: Saransh), and (b) solid-state electrolytes for Li-S batteries (Talk: Badri) at the Virtual MRS 2021

  • 03/09/2021: Our patent with scientists at AFRL on "A Method for growing two-dimensional materials from one to many layers thick through heterogeneous pyrolysis” was issued (U. S. Patent No. 10,941,505)

  • 03/08/2021: Badri's collaborative work on BLAST toolkit for bridging scales in materials modeling got published in MRS Advances.

  • 03/03/2021: Badri gave a seminar on computationally guided design of battery electrolytes at the Department of Chemical Engineering in the University of New Hampshire. Thanks Dr. Xiaowei Teng for the invitation!

  • 01/14/2021: Meghnath publishes a collaborative article in Journal of Physics: Condensed Matter on high-temperature stability, metallic character and bonding in planar Si2BN.

  • 01/07/2021: Ranga Pidathala joins the group as a Ph.D. student. Welcome!

  • 01/01/2021: Dr. Mirza Galib joins the group as a postdoctoral scholar. Dr. Galib has previously held postdoc appointments at University of California Berkeley and Pacific Northwest National Laboratory. Welcome Mirza!

  • 12/18/2020: Badri gave an invited (virtual) seminar at National Institute of Technology Karnataka, Surathkal, India on "Atomic-scale engineering of reactive interfaces for energy applications"

  • 12/15/2020: Varun and Devang passed their Ph.D. qualifying exam. Congrats Varun and Devang!

  • 11/17/2020: Our patent with scientists at Argonne National Laboratory on "Machine learning technique to identify grains in polycrystalline materials samples" got issued.

  • 09/17/2020: Badri is selected as one of the 36 recipients of 2020 Ralph E. Powe Junior Faculty Enhancement Award (Announcement by ORAU; Speed School Press Release)

  • 09/01/2020: Sabina Chertmanova joins the group as a M.S. student. Welcome!

  • 09/01/2020: Devang Bhagat joins the group as a Ph.D student. Welcome!

  • 06/15/2020: Dr. Meghnath Jaishi joins the group as a postdoctoral scholar. He joins us after completing a post-doc appointment at Colorado School of Mines. Welcome Meghnath!

  • 07/09/2020: PMML receives funding from US Department of Energy, EPSCoR for a project investigating defect dynamics in strongly correlated oxides for novel computer memory devices. Thanks DOE! (Announcement by DOE, Speed School Press Release)

  • 07/09/2020: PMML receives funding from US Department of Energy, EPSCoR for a collaborative project (with Prof. Hui Wang's group) on solid-state sodium batteries. Thanks DOE! (Announcement by DOE, Speed School Press Release)

  • 02/25/2020: Badri gave an invited seminar at Research Opportunities in Petroleum, Energy and Natural Gas (ReOPEN-2020) at Indian Institute of Petroleum and Energy.

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