Members & Alumni
Chunyu Li
Research Associate
MD simulations, Polymers, Composites, Hotspots, Nanotubes
- Ph.D., Harbin Institute of Technology, China
Juan C. Verduzco
Lead Data Engineer
Active learning algorithms for materials informatics; Synthesis and characterization of solid-state battery materials; Molecular dynamics simulations of ceramic oxides
- Ph.D. Materials Engineering, Purdue University, 2023
- B.S. Mechatronics Engineering, Monterrey Institute of Technology and Higher Education, 2017
Navid Gholizadeh
Senior Research Software Engineer
Building Digital Twin infrastructure for semiconductor research and chip manufacturing, integrating scientific data, equipment metadata, materials and engineering simulations, HPC workflows, and AI-enabled scientific tools. Integrating computational materials workflows and simulation tools such as Quantum ESPRESSO into a unified research platform, enabling researchers to connect physical equipment, experimental data, computational models, and digital assets
- Ph.D. Electrical Engineering, University of South Carolina, 2023
- M.S. Electrical Engineering, Politecnico di Milano, Milan, Italy, 2016
Ethan Holbrook
Graduate Research Assistant
Molecular Dynamics for Shock Physics (Aluminum, HEs, Polymers); Machine Learning
- B.S. Materials Science & Engineering, Wright State University, 2021
Jason Wilkening
Graduate Research Assistant
MD for Shock and Detonation Chemistry
- B.A. Chemistry and Physics, Illinois Wesleyan University, 2022
Jalen Macatangay
Graduate Research Assistant
Molecular Dynamics simulations of energetic materials and polymers under shock conditions
- B.S. Materials Science and Engineering, Purdue University, 2023
Baptiste Martin
Graduate Research Assistant
MD simulation, Polymers
- M.S. Physical-Chemistry, University of Bordeaux, 2022
- B.S. Chemistry/Material Science, University of Bordeaux, 2018
William Zummo
Graduate Research Assistant
Spallation of materials at extreme conditions
- M.S. Mechanical Engineering, Purdue University, 2022
- B.S. Mechanical Engineering, Central Michigan University, 2020
Rushik Desai
Graduate Research Assistant
Developing frameworks for making scientific data FAIR
- B.Tech in Materials Engineering, Indian Institute of Technology, Gandhinagar, 2023
Aidan Pantoya
Graduate Research Assistant
Machine Learning Applications for Molecular Dynamics Simulation; Computational Shock Physics
- B.S. Computer Science, West Texas A&M University, 2024
Asem Elenawy
Graduate Research Assistant
Active learning optimization for EDA (Electronic Design Automation) workflows
- B.S. Electrical and Computer Engineering, Purdue University, 2026
Justin Macatangay
Graduate Research Assistant
MXene database development
- B.S. Materials Science and Engineering, University of Illinois Urbana-Champaign, 2026
Gavin Unterreiner
Graduate Research Assistant
Computational chemistry of energetic materials
- B.S. Chemistry and Physics, US Air Force Academy, 2026
Javier Portilla
Undergraduate Researcher
Molecular Dynamics on converging shockwaves in metals
- B.S. Mechanical Engineering, Purdue University, 2027
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Rachel Alexis Koeiman
Researcher (Intern)
Developing universally accessible autonomous workflows with FAIR documentation
- B.S. Materials Science and Engineering, Purdue University, 2026
Daniel J. Klinger
Mechanical Engineer at Anduril
Predicting burning rate behavior and mechanical properties of solid rocket propellants
- Research Engineer, Purdue University, 2022-2026
- M.S. Aeronautical and Astronautical Engineering, Purdue University, 2022
- B.S. Mechanical Engineering, Missouri University of Science and Technology, 2020
Brian Lee
Research Associate at Brookhaven National Laboratories
Coarse-grained modeling of energetic materials; Force field development via machine learning
- Postdoctoral Researcher, Purdue University, 2021-2024
- Ph.D., Duke University, 2021
Andres Fernandez San Miguel
Alumni
Molecular Mechanics of graphene sheets, carbon nanotubes and proteins
- Ph.D. Civil and Structural Engineering, University of A Coruña
- M.S. Civil and Structural Engineering, University of A Coruña
- B.S. Civil and Structural Engineering, University of A Coruña
Karthik Guda Vishnu
Design Engineer at Applied Materials
Active materials; Shape memory alloys; Shock wave energy dissipation; Atomic scale radiation damage; Defects in semiconductors
- Postdoctoral Research Assistant, Purdue University, 2016-2020
- Ph.D. Materials Science and Engineering, Purdue University, 2012
- B.Tech., NIT Trichy, India, 2007
Mahbubul Islam
Assistant Professor of Mechanical Engineering at Wayne State University
First-principles, ReaxFF, and eReaxFF molecular dynamics (MD) simulations on reactive and nonreactive systems for energetic materials, batteries and 2D materials
- Postdoctoral Research Assistant, Purdue University, 2016-2019
- Ph.D. Mechanical Engineering, Penn State University, 2016
- B.S. Mechanical Engineering, BUET, 2009
Ching-Chien Chen
Alumni
Coherent precipitates in shape memory alloys
- Ph.D. Materials Engineering, Purdue University, 2026
- B.S. Materials Science and Engineering, National Taiwan University, 2019
Lakshay Goel
Graduate Research Assistant
Digital Twin frameworks utilizing machine learning and cloud applications
- M.S. Electrical and Computer Engineering, 2025
- B.S. Computer Engineering, Purdue University, 2024
Kat Nykiel
Martens Postdoctoral Fellow at BAM Berlin
Predicting stability of MXenes using density functional theory and machine learning
- Ph.D. Materials Engineering, Purdue University, 2025
- B.S. Materials Science & Applied Physics, Ohio State University, 2021
Robert J. Appleton
Machine Learning Engineer at Energetics Technology Center
Materials properties from first principles calculations and MD simulation; Machine Learning techniques for Physics and Materials Science
- Ph.D. Materials Engineering, Purdue University, 2025
- M.S. Physics, California State University – Los Angeles, 2020
- B.A. Physics, Ripon College, 2017
Saswat Mishra
Postdoctoral Researcher at the University of South Florida
Microelectronics reliability; Strength and oxidation resistance of high entropy alloys
- Ph.D. Materials Engineering, Purdue University, 2024
- B.S. Materials Science, Indian Institute of Science, 2018
Chukwuma Ezenwata
Alumni
AI-enhanced physics-based modeling for materials @ extreme conditions
- M.S. Materials Engineering, Purdue University, 2024
- B.S. Production Engineering, University of Benin, Nigeria, 2019
Shukai Yao
Postdoctoral Researcher at Vanderbilt University
Density functional theory calculations of shape memory alloys
- Ph.D. Materials Science and Engineering, Purdue University, 2023
- B.S. Applied Physics, Shandong University, 2018
David E. Farache
Material Engineer MCFR at TerraPower LLC
Shape memory alloys
- M.S. Materials Science and Engineering, Purdue University, 2023
- B.S. Materials Science and Engineering, Purdue University, 2022
G. Max Nishibuchi
Microsoft Quantum: Machine Learning Engineer
Optical properties of ceramics for hypersonic IR windows via first principles calculations
- M.S. Materials Science and Engineering, Purdue University, 2023
- B.S. Materials Science and Engineering, Purdue University, 2022
Brenden W. Hamilton
Scientist at Los Alamos National Laboratories
Thermo-mechanical Energy Localization in High-Energy Density Materials; Shock Compression of Solids; Heterogeneous Initiation of Explosives
- Ph.D. Materials Engineering, Purdue University, 2022
- B.S. Materials Engineering, Purdue University, 2018
- B.S. Applied Physics, Purdue University, 2018
Zachary D. McClure
Computational Chemist @ NVIDIA
Data driven design of high entropy alloys and oxide scales; Thermal transport in alloys
- Ph.D. Materials Engineering, Purdue University, 2022
- B.S. Chemical Engineering, Oregon State University, 2017
Peter Salek
Graduate Research Assistant (PhD) @ Purdue University
Propulsion and Astrodynamics
- M.S. Aerospace Engineering, Purdue University, 2022
- B.S. Aerospace Engineering, Purdue University, 2020
Shivam Tripathi
Assistant Professor, Materials Science and Engineering, IIT Kanpur
Thermal Transport in nanoscale materials; Shape Memory Alloys
- Ph.D. Materials Engineering, Purdue University, 2021
- B.Tech MSE, Indian Institute of Technology Kanpur, 2016
Michael N. Sakano
Materials Research Scientist at Spectral Energies, LLC
Kinetics Modeling of High-Energy Density reactive materials; Experimental validation and continuum scale verification
- Ph.D. Materials Engineering, Purdue University, 2021
- B.S. Biomedical and Health Sciences Engineering, UNC Chapel Hill, 2016
Lt Col Timothy S. Wolfe
Assistant Professor of Electrical Engineering at Air Force Institute of Technology
Wide band gap semiconductor devices; Optoelectronics; Ab-initio solid-state simulations
- Ph.D. Electrical Engineering, Purdue University, 2021
- M.S. Electrical Engineering, Air Force Institute of Technology, 2015
- B.S. Electrical Engineering, Boston University, 2011
Pilsun Yoo
Technical Manager at Qunova Computing
Catalysts; Solid-oxide electronic structure; Machine learning potential for atomistic simulation
- Ph.D. Materials Engineering, Purdue University, 2021
- M.S. Physics, Hankuk University of Foreign Languages, 2016
- B.S. Physics, Hankuk University of Foreign Languages, 2014
Tongtong Shen
iPhone Embedded System Modeling Engineer - Data Analysis at Apple
Molecular Science Software; Atomic Scale Modeling; Polymer Crystals and Crystallization
- Ph.D. Materials Engineering, Purdue University, 2021
- B.S. Physics, Nanjing University of Information Science & Technology, 2015
Saaketh Desai
Staff Scientist at Sandia National Laboratories
Enhancing the predictive power of molecular dynamics simulations; Physics based machine learning for molecular dynamics
- Ph.D. Materials Engineering, Purdue University, 2020
- B.Tech, Metallurgical and Materials Engineering, IIT Roorkee, 2015
Lorena Alzate-Vargas
Computational Materials Scientist at Los Alamos National Laboratories
Atomistic simulations of polymers: uncertainty quantification of thermal properties; Conformational dynamics behavior in polymers
- Ph.D. Materials Engineering, Purdue University, 2019
- B.S. Engineering Physics, Universidad EAFIT – Colombia, 2014
David Guzman
Graduate Research Assistant
Electronic processes in dielectric materials
- Ph.D. Purdue University, 2018
Samuel Reeve
Graduate Research Assistant
Predictive materials modeling with quantified uncertainties
- Ph.D. Purdue University, 2018
Benjamin Helfrecht
Graduate Research Assistant
Evaluation of Transition Metal Dichalcogenide encapsulation to improve copper interconnects: an ab initio study
- M.S. Purdue University, 2017
Kiettipong Banlusan
Graduate Research Assistant
Shock-energy absorption by endothermic chemistry
- Ph.D. Purdue University, 2017
Mitchell Wood
Graduate Research Assistant
Energy transfer mechanisms and chemistry initiation in high energy materials
- Ph.D. Purdue University, 2016
Jonathan Dunn
Graduate Research Assistant
Thermal transport at the nanoscale
- M.S. Purdue University, 2016
Mathew Cherukara
Graduate Research Assistant
Nanostructure effects on energetic materials
- Ph.D. Purdue University, 2015
Yae-ji Kim
Graduate Research Assistant
Thermo-mechanical properties of polymer nanocomposites
- Ph.D. Purdue University, 2014
Keng-Hua Lin
Graduate Research Assistant
Thermal transport in nanoscale and nanostructured materials
- Ph.D. Purdue University, 2014
Keith Morrison
Graduate Research Assistant
Nanoscale shape memory materials
- M.S. Purdue University, 2014
Sean Sullivan
Graduate Research Assistant
Thermal transport at interfaces
- M.S. Purdue University, 2013
Ravi Vedula
Graduate Research Assistant
First principles characterization of dielectric charging
- Ph.D. Purdue University, 2013
Nathan Anderson
Graduate Research Assistant
Point defects in dielectric interfaces and free surfaces
- Ph.D. Purdue University, 2012
Patrick Cantwell
Graduate Research Assistant
A quantitative study of microstructure and fiber texture in nickel electrodeposits for MEMS applications
- Ph.D. Purdue University, 2011
Yumi Park
Graduate Research Assistant
Molecular dynamics simulations of semiconductor heterostructures
- Ph.D. Purdue University, 2011
Ya Zhou
Graduate Research Assistant
Thermal transport in nanoscale and nanostructured materials
- Ph.D. Purdue University, 2010
Amrit Palaria
Graduate Research Assistant
First principles modeling of materials for electronic applications
- Ph.D. Purdue University, 2010
Arvind Arumbakam
Graduate Research Assistant
Interface structure, coherency limits and mechanical properties of heteroepitaxial nanowires via molecular dynamics
- M.S. Purdue University, 2007
Jacob Goehring
Undergraduate Researcher
Reactive pore collapse simulations of HEs and polymers
- B.S. Materials Science and Engineering, Purdue University, 2026
Sahana Mukund
Undergraduate Researcher
Development of a complete MXene database using high-throughput DFT simulation
- B.S. Applied Physics, Purdue University, 2028
- B.S. Mathematics, Purdue University, 2028
Agustín Alfredo Abt
SURF 2026 Undergraduate Researcher
Using molecular dynamics to study Ge–Sb–Te (GST) phase-change materials with an Allegro machine-learning potential
- Materials Engineering, Instituto Sabato / Universidad Nacional de San Martín, Argentina, 2026
Yoon gi Lee
SURF 2026 Undergraduate Researcher
Expanding/Evaluating Autonomous Scientific Workflows; Designing computational workflows
- B.S. Data Science and Statistics, Purdue University, 2028
Likhita Tinga
SURF 2026 Undergraduate Researcher
Molecular modelling of colliding deflagration waves
- B.S. Aeronautical and Astronautical Engineering, Purdue University, 2028
Aryan Rauniyar
SURF 2026 Undergraduate Researcher
MD Simulations to investigate the intersection of materials innovation and electronic hardware
- B.S.E. Electrical Engineering, Arizona State University, 2028
Samiya Balu
SURF 2026 Undergraduate Researcher
HI-AP MXene Modeling for Electronics Application
- B.S. Mechanical Engineering, Purdue University, 2029
Mohnish Harwani
Undergraduate Researcher
Accelerating Scientific Discovery through AI
- B.S. Computer Science, Purdue University, 2026
Brice Rider
SCALE – Undergraduate Research Assistant
Allegro Reactive Force Field for CHNO; Automated framework to train and deploy MLIPs
- B.S. in Materials Science and Engineering, Purdue University, 2026
Thomas Deucher
Undergraduate Researcher
FAIR data and self-driving laboratory frameworks for collaborative materials discovery; co-author on a collaborative digital twin built on FAIR compute infrastructure
- B.S. Materials Engineering, Purdue University, 2025
- Ph.D. Student, MIT
Ava Hallberg
2023–2024 Machine Learning Intern
Metropolis-Hastings Ising models; Generative Adversarial Networks
- B.S. Engineering, Purdue University, 2027
Keshav Anirudh Nagubandi
Undergraduate Researcher
Molecular dynamics; Understanding materials through vibrations and sounds
- B.S. Materials Engineering, Purdue University, 2026
Anh-Luu Nguyen
Undergraduate Research Assistant
Machine Learning and Data Collection with Energetic Materials
- B.S. in Computer Science, Purdue University
Ryan Horn
Undergraduate Research Assistant
X-ray Diffraction; Composite Propellant Characterization via Large Language Models
- B.S. Aeronautical and Astronautical Engineering, Purdue University
Michael H. Taylor
2022 AAMP-UP
Machine learning predictive modeling of high explosive properties
- B.S. Mechanical Engineering, New Mexico Institute of Mining and Technology, 2023
Sohee Kim
2022 AAMP-UP
Data science and machine learning of energetic materials properties
- B.S. Computer Engineering Technology, Purdue University, 2025
Samuel Blankenship
2022 AAMP-UP
Data science and machine learning of energetic materials properties
- B.S. Materials Science and Engineering, Purdue University, 2025
Noah Hallberg
2022 SURF
Identification of high-temperature oxidation-resistant alloys via simulation
- B.S. Computer Science, Purdue University, 2025
O'Neal Douglin
MNT-CURN
Blockchain – Molecular dynamics proof of work
Dave Emdin
MNT-CURN
Blockchain – Molecular dynamics proof of work
Mackinzie Farnell
MSE – Undergraduate Research
Modeling environment dependent properties in Complex Concentrated Alloys
Craig Ahsmann
AAMP-UP
Predicting properties of organic molecules
Nacim Bouia
Visiting Scholar
Design of interatomic potentials for phase change memory
Anna Leichty
NCN/URE
Development of educational content for first year engineering students
Lok C. Fan (Lucas)
Imperial College London – Purdue Exchange
Automated approach to discover coherent second phases in multicomponent systems
Rileigh Cotter
NCN/URE
Random and special quasi random structures generator for Complex Concentrated Alloys
Sabir Utamsing
NCN/URE
Random and special quasi random structures generator for Complex Concentrated Alloys
Haydn Schroader
MSE – Undergraduate Research
Systematic machine learning studies for the prediction of hardness/yield strength in engineering steels
Stepan Kolacek
International Research Undergraduate Experience
Quantum vibrational effects on thermal transport
Ted Ahn
Undergraduate Researcher (Summer 2011 – Spring 2012)
MD simulations of polymers under dynamical loading
David Lowing
Undergraduate Researcher (Summer 2011 – Summer 2012)
Ab initio modeling of dielectric charging and molecular simulations of polymers
Sarah Vaselaney
Undergraduate Researcher (Spring 2012)
Molecular modeling of polymer nanocomposites
Daniella Gotschin
Undergraduate Researcher (Summer 2012)
Online simulation and learning of polymer physics
Julian X. But
Undergraduate Researcher (Summer 2012)
Multiscale simulations of MEMS devices
Kaitlyn Fisher
Undergraduate Researcher (Fall 2012)
Multiscale simulations of MEMS devices
Jennifer Munley
Undergraduate Researcher (Summer 2011)
MD simulations of polymers under dynamical loading
Petros Charalambides
Undergraduate Researcher (Summer 2011)
Contact between surfaces with nanoscale asperities via mesoscale simulations
Dustin Grove
Undergraduate Researcher (Summer 2010)
MD simulations of constraints in the mechanical response of metallic nanowires
Winnie Tan
Undergraduate Researcher (Spring 2008 – Spring 2009)
Strain engineering in semiconductor heterostructures
Gregory Bechtol
Undergraduate Researcher (Fall 2008 – Summer 2009)
Ab initio simulations in the nanoHUB
Nathaniel Wilson
Undergraduate Researcher (Spring 2009 – Summer 2009)
Mechanical response of polymers
- Graduate School: UCSB
Mercy Dicuango
Visiting Undergraduate Researcher, Norfolk State University (Summer 2009)
Online simulations of bio-composites in the nanoHUB
Janam Jhaveri
Undergraduate Researcher (Summer 2009)
Online simulations of thermal conduction in the nanoHUB
Corey Foster
Undergraduate Researcher (Spring 2008 – Fall 2008)
Sliding friction of double wall carbon nanotubes
Walter Lundy
Visiting Undergraduate Researcher, Norfolk State University (Summer 2008)
Online materials simulations at the nanoHUB
Prachi Goyal
Undergraduate Researcher (Summer 2008)
Online simulations of thermal conduction in the nanoHUB
Mark Cooper
Undergraduate Researcher (Summer 2008 – Fall 2008)
Mechanical response of bio-inspired macroscopic composites
Heather Murdoch
Undergraduate Researcher (Fall 2005 – Spring 2007)
Ablation of metallic materials
- Graduate School: MIT
Karen Lynch
Undergraduate Researcher (Fall 2005 – Summer 2007)
Mesoscale simulations of spall failure
- Graduate School: University of Wisconsin
Alexander Thompson
Undergraduate Researcher (Spring 2006 – Summer 2007)
Martensitic nanostructure of Zr wires
- Graduate School: Northwestern University
Benjamin Anglin
Undergraduate Researcher (Summer 2006 – Spring 2007)
Thermal transport in Ni/Al nanolaminates
- Graduate School: Carnegie Mellon University
Adam Kerner
Undergraduate Researcher (Fall 2006 – Spring 2007)
Mechanical response of nanowires
Thomas Collopy
Undergraduate Researcher (Summer 2007)
Ab initio simulations in the nanoHUB
Eleanor Baum
Undergraduate Researcher (Summer 2007)
Thermal transport in nanostructures
Daniel Coffey
Undergraduate Researcher (Summer 2007)
Ab initio simulations of ferroelectric materials
Eric Davidson
Undergraduate Researcher (Fall 2005 – Spring 2006)
Coherency limit in epitaxial metallic nanowires
Michael Waters
Undergraduate Researcher (Spring 2006)
Granular dynamics
- Graduate School: University of Michigan
Sahana Mukund
Undergraduate Researcher
MXene structural optimization with DFT
- B.S. Engineering Physics / Applied Physics, Purdue University
Sabrina Nesmith
Undergraduate Researcher
Automated framework to train and deploy MLIPs
- B.S. Materials Engineering, Purdue University
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