Dr. Murali Gopal Muraleedharan
About me
I am a Principal Materials Scientist at Sentient Science. At Sentient, I develop next-gen computational materials science software.
Previously, I was a postdoctoral associate in the Computational Science and Engineering Division within the Computing and Computational Directorate, Oak Ridge National Laboratory. I earned my PhD in Aerospace Engineering from Georgia Institute of Technology under the guidance of Prof. Vigor Yang and Prof. Asegun Henry.
I am a trained Computational Materials Scientist, predominantly working at the nanoscale to theoretically understand structure- and size-dependent properties and phenomena distinct from those associated with individual atoms or molecules.
News
(Nov 1, 2022) Dr. Muraleedharan joined Sentient Science as Principal Materials Scientist.
(Oct 4, 2022) New article titled "Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport Under Confinement in Ti3C2 MXenes" has been accepted at the Journal of Chemical Theory and Computation (ACS). This paper discusses the role of NQE in predicting the spatiotemporal correlations in electrolytes using multiple levels of theory - DFTB, Neural Network Potentials, and ReaxFF.
(May 31, 2022) New article titled "Novel boron nitride MXenes as promising energy storage materials" has been published at Nanoscale (RSC). This is the pilot paper in the series dedicated towards novel X-alloy MXene discovery.
(Apr 23, 2021) New publication titled "Interfacial Reactivity and Speciation Emerging from Na-Montmorillonite Interactions with Water and Formic Acid at 200 °C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements" is now online on ACS Earth & Space Chemistry.
Research interests
My goal is to address the materials design and discovery challenges for a range of applications, not limited to energy storage, microelectronics, aerospace, automotive, catalysis, biomedical, glasses, polymers, etc. To achieve this goal, I conduct computational research to delineate the structure-property-processing relationship in materials using a broad range of predictive modeling tools spanning Density Functional Theory (DFT), ab initio/classical/coarse-grained Molecular Dynamics (MD) to continuum scale simulations and Machine Learning. My research areas and applications include:
Force-field development: Atomistic, coarse-grained, classical and Machine Learning force-fields
Materials design and discovery: High-throughput DFT integrated with Machine Learning
Computational spectroscopy: Theory development for WAXS, FTIR Scattering, STEM-EELS, XANES, etc.
Read more @Research @Publications
Education
Georgia Institute of Technology, Atlanta, GA, USA
PhD, Aerospace Engineering, 2018
MS, Aerospace Engineering, 2015
National Institute of Technology, Calicut, Kerala, India
B.Tech, Mechanical Engineering, 2013
Professional Appointments
Sentient Science Corporation, Buffalo, NY, USA
Principal Materials Scientist, Nov 2022 - Present
Oak Ridge National Laboratory, Oak Ridge, TN, USA
Postdoctoral Associate, Feb 2021 - Oct 2022
Pennsylvania State University, State College, PA, USA
Postdoctoral Associate, Jan 2019 - Jan 2021
Awards and Recognitions
2021 ORNL Your Science in a Nutshell (YSIAN) competition finalist
2020 Outstanding Postdoctoral Research Award by the MUSE Energy Research Frontier Center (EFRC-MUSE)
2016 David Weaver Best Student Paper Award by the AIAA Thermophysics Technical Committee
2013 Oil and Natural Gas (ONGC) Scholarship for Academic Excellence, India
2013 University Gold Medal in Mechanical Engineering, NIT Calicut
2011 Rajiv Gandhi Talent Search Scholarship, Jawaharlal Nehru Center for Advanced Scientific Research
Contact Me
Email: muraligopal.m@gmail.com