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Computational Materials Group


The Computational Materials (CM) Group provides expertise in multiscale modeling, theory and simulation of materials, devices, and biosystems. Our goal is to develop new materials and biosystems for NASA’s high-performance applications.

Our approach is in the spirit of national initiatives such as the Material Genome Initiative (MGI), Integrated Computational Materials Engineering (ICME) and the NASA Vision 2040 Roadmap for Integrated, Multiscale Modeling and Simulations of Materials and Systems.

We participate in multi-disciplinary teams (chemists, physicists, material scientists, engineers) working on both experimental and computational issues. A combination of fundamental modeling, computational high-throughput screening and data science methods, e.g., machine learning, are used to find innovative solutions to NASA or national technology challenges. Our methods range from first principles, ab initio computations (e.g., density functional theory), to computational chemistry to molecular dynamics simulations to multiphysics modeling.

Applications of interest are wide ranging. Advanced energy storage systems, e.g., batteries, are a long standing focus area to support NASA’s goal in green aviation and electric aircraft development. “Beyond Li-ion” battery chemistries such as Li-Air, Li-S, etc., have been considered. Battery activities include computational chemistry of electrolyte decomposition and interfacial processes, molecular dynamics simulations of electrolytes, high-throughput screening and machine learning for novel cathode materials and electrolyte formulations, multiphysics simulations of cells and packs, etc.

Novel metal alloys are a significant focus area including shape memory alloys (actuators), Ni superalloys (high temperature applications), high entropy alloys (additive manufacturing), and magnetic systems. DFT computations, interatomic potential development and MD simulations of thermodynamic and mechanical process are pursued.

We have extensive expertise in polymer simulations and multiscale modeling for ablative materials (phenolic) and structural composites and interfaces (epoxies).

We collaborate widely with researchers at other NASA Centers, other government Agencies, universities, industry, and internationally. Discussions with researchers with common interests are welcome and encouraged.

We frequently have open positions for researchers, visitors, postdocs, and interns.

Recent Publications

“Discovery of novel Li SSE and anode coatings using interpretable machine learning and high-throughput multi-property screening”, S.J. Honrao, X. Yang, B.G. Radhahrishnan, S. Kuwata, H. Komatsu, A. Ohma, M. Sierhuis and J.W. Lawson, Sci Rep. 11, (2021), p 16484

“Molecular dynamics investigation of the structural and mechanical properties of off-stochiometric epoxy resins”, C.W. Jang, J.H. Kang, C.J. Brandenburg, F.L. Palmieri, T.B. Hudson and J.W. Lawson, ACS Applied Polymer Materials 3, (2021), p 2950

“Molecular dynamics simulations of ultrafast radiation induced melting at metal-semiconductor interfaces”, A. Ravichandran, M. Mehta, A.A. Woodworth and J.W. Lawson, J. App. Phys. 129, (2021), p 215304

“Low-temperature mechanical instabilities govern high-temperature thermodynamics in the austenite phase of shape memory alloy constituents: ab initio simulations of NiTi, PtTi, PdTi, NiZr, NiHf”, J.B. Haskins, H. Malmir, S.R. Honrao and J.W. Lawson, Acta Materialia 212, (2021), p 116872

“Anion assisted delivery of multivalent ions to inert electrochemical interfaces”, A. Baskin, J.W. Lawson and D. Prendergast, J. Phys. Chem. Lett. 12, (2021), p 4347

“Reaction of singlet oxygen with ethylene group: implications for electrolyte stability in Li-ion and Li-O2 batteries”, J.W. Mulllinax, C.W. Bauschlicher and J.W. Lawson, J. Phys. Chem. A, 125 (2021), p 2876

“First principles computational and experimental investigation of molten salt electrolytes: implications for Li-O2 batteries”, B.G. Radhakrishnan, J.B. Haskins, K.B. Knudsen, B.D. McCloskey and J.W. Lawson, J. Phys. Chem. C 125 (2021), p. 3698

“Li-O2 batteries for high specific power applications: a multiphysics simulation study”, M. Mehta, K. Knudsen, W.R. Bennett, B.D. McCloskey and J.W. Lawson, J. Power Sources 484, (2021) p 229261

“Towards realizing the potential of practical LiO2 batteries for electric aircraft”, W.R. Bennett, D. Dornbusch, M.R. Mehta, K.B. Knudsen, B.D. McCloskey and J.W. Lawson, NASA Technical Memorandum (TM)-20205010120, (2020)

“Lithium peroxide growth in Li-O2 batteries via chemical disproportionation and electrochemical mechanisms: a potential dependent ab initio study with implicit solvation”, J.B. Haskins, H. Pham, A. Khetan, V. Viswanathan and J.W. Lawson, J. Phys. Chem. C, 125 (2020), p 436

“Suppression of parasitic chemistry in Li-O2 batteries incorporating thianthrene-based proposed redox mediators”, P.L. Arrechea, K.B. Knudsen, J.W. Mullinax, J.B. Haskins, C. W. Bauschlicher, J.W. Lawson and B.D. McCloskey, ACS Appl Energy Mater 3, (2020) p 8812

“Radiative transfer in porous carbon fiber materials for thermal protection systems”, A. Gusarov, E. Poloni, V. Shklover, A. Sologubenko, J. Leuthold, S. White and J. Lawson, Int. J. of Heat and Mass Transfer 144, (2019), p 118582

“Transparent conducting oxides as cathodes in Li–O2 batteries: a first principles computational investigation”, B.G. Radhakrishnan and J.W. Lawson J. Phys. Chem. C 123:8 (2019), p 4623

“Proton abstraction from DMEn···X+ by OH–, O2–, and XO2–, for X = Li, Na, and K: implications for Li–O2 batteries”, C.W. Bauschlicher, E. Papajak, J.B. Haskins and J.W. Lawson, J. Phys. Chem. A 123:23 (2019), p 4942

“Insights into the structure and transport of the lithium, sodium, magnesium, and zinc bis(trifluoromethansulfonyl)imide salts in ionic liquids”, O. Borodin, G.A. Guinevere, A. Moretti, J.B. Haskins, J.W. Lawson, W.A. Henderson and S. Passerini, J. Phys. Chem. C 122:35 (2018), p 20108

“Polarizable molecular dynamics and experiments of 1,2-dimethoxyethane based electrolytes for Li-O2 and Na-O2 batteries: structural and transport properties”, T Liyana-Arachchi, J.B. Haskins, C. Burke, K. Diederichsen, B.D. McCloskey, J.W. Lawson, J. Phys. Chem. B 122:36 (2018), p 8548

“Suppression of martensitic transitions temperatures in NiTi by compound twins: classical and ab initio simulations”, L. Sandoval, J.B. Haskins and J.W. Lawson, Acta Materialia 154 (2018), p.182


Group Lead
John W. Lawson

Group Members

Artem I. Baskin
Valery Borovikov

Shreyas J. Honrao

Chang Woon Jang

Hessam Malmir

Mohit R. Mehta

Mikhail I. Mendelev

J. Wayne Mullinax

Junsoo Park

Ashwin Ravichandran

Zhigang Wu

Nikolai Zarkevich

Ayanah Cason

Jason Diaz

Eric Fonseca

John Holoubek

Hiroki Kaifu

Juan Carlos Araque

Pedro Arrechea

Eli Baum

Eric Bucholz

Colin Burke

John Holoubek

Thilanga Liyana-Arachchi

Lenson Pellouchoud

Hieu Pham

Bala Radhakrishnan

Karun Kumar Rao

Luis Sandoval

Alex Thompson

Bethany Wu
Handan Yildirim

External Collaborators

Argonne National Lab

Army Research Lab

Clemson University

Deakin University, Australia

ETH-Zurich, Switzerland

IBM Almaden Research Center

Lawrence Berkeley National Laboratory

Nissan Silicon Valley Center

Purdue University

San Jose State University

Stanford University

University of California at Berkeley

University of Florida
University of Kentucky