Khaled Mosharraf Mukut

Khaled Mosharraf Mukut, Ph.D.

Postdoctoral Research Fellow

Mechanical Engineer specializing in Computational Fluid Dynamics (CFD), Molecular Dynamics (MD), and Data-Driven Modeling. Passionate about solving complex multi-physics problems and developing open-source scientific software.

Download Full CV Email Me GitHub

Education

Ph.D. in Mechanical Engineering

Marquette University, WI

Aug 2025

M.S. in Mechanical Engineering

Marquette University, WI

May 2019

B.S. in Mechanical Engineering

BUET, Bangladesh

May 2016

Technical Skills

Programming

Python, C/C++, Fortran, MATLAB, Bash, LaTeX, Gnuplot

Engineering Tools

LAMMPS, OpenFOAM, Converge CFD, Ansys, COMSOL, Tecplot

HPC, Systems & Cloud

MPI, OpenMP, SLURM, Docker, Linux (Headless/Server), Networking (Tailscale, Proxy), Self-Hosting

Honors & Awards

  • Jobling Distinguished Research Fellowship (2023-2024)
  • Outstanding Research Assistant Award (2021)
  • Best Poster Award, Annual Graduate Exhibition (2018)
  • Dean's List Scholarship (BUET) (2011 & 2012)

Leadership

  • President, Bangladeshi Student Association at Marquette (2021-2023)
  • Organizer, Code4Climate Python Workshop (2023, 2025)

Professional Experience

Postdoctoral Research Fellow
Oct 2025 – Present

Computational Combustion Lab (CCL), Marquette University

Leading research on advanced microclimate modeling at a city-block scale and developing a novel CFD framework for optimizing load balancing in large-scale Lagrangian-Eulerian systems.

Graduate Research Assistant
2017 – 2025

Marquette University

  • Conducted reactive MD simulations of soot formation and morphology.
  • Developed computational methods (MAFIA-MD, StereoFractAnalyzer).
  • Characterized multi-physics interactions in spray combustion using CFD and radiation models.
  • Mentored undergraduate and graduate students in research.
Mentor & Graduate Assistant
2016 – 2017

BUET, Bangladesh

Performed MD simulations of explosive boiling and mentored undergraduate thesis groups.

Software & Tools Developed

SAGE: ML for Soot Analysis New

Machine Learning model for primary particle segmentation in TEM images of soot aggregates.

View on GitHub
PyPack: Molecular System Builder v1.0.0

A Python toolkit for building molecular simulation systems.

View on GitHub
StereoFractAnalyzer v1.0.0

Python package for analyzing fractal dimensions of 3D surfaces and 2D images.

View on PyPI
MAFIA-MD v1.0.0

Tool for analyzing molecular structures formed during reactive MD simulations.

View on GitHub
ChronoCode: TOTP Generator Web App

A lightweight, secure, and offline-capable Time-based One-Time Password (TOTP) generator and browser extension.

View on GitHub

Selected Publications

Mukut, K. M., Goudeli, E., Kelesidis, G. A., & Roy, S. P. (2026). "Elucidating pore and surface features of soot nanoparticles using molecular dynamics simulations." Fuel, 406, 136692.
[DOI]

Day, T. P., Mukut, K. M., Klacik, L., O'Donnell, R., Wasilewski, J., & Roy, S. P. (2025). "SAGE: A machine learning model for primary particle segmentation in TEM images of soot aggregates." Proc. Combust. Inst., 41, 105821.
[DOI]

Ganguly, A., Mukut, K. M., Roy, S., Kelesidis, G., & Goudeli, E. (2025). "Investigation of soot precursor molecules during inception by acetylene pyrolysis using reactive molecular dynamics." Aerosol Research, 3(1), 185–203.
[DOI]

Mukut, K. M., Ganguly, A., Goudeli, E., Kelesidis, G. A., & Roy, S. P. (2024). "Physical, chemical and morphological evolution of incipient soot obtained from molecular dynamics simulation of acetylene pyrolysis." Fuel, 373, 132197.
[DOI]

Want to see more?

View the complete list of journal articles, conference papers, and presentations.

View All Publications

Khaled Mosharraf Mukut, Ph.D.
Postdoctoral Research Fellow | Marquette University

© Copyright 2026 - All Rights Reserved