Mahbub Islam

Mahbub Islam

Assistant Professor, Mechanical Engineering

5050 Anthony Wayne Dr.
Room 2119

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Mahbub Islam


Postdoctoral Research Assistant, Purdue University, 2016-2019

Ph.D. in Mechanical Engineering, The Pennsylvania State University, 2016

B.S in Mechanical Engineering, Bangladesh University of Engineering and Technology, Bangladesh, 2009

Courses Taught

 ME 4210: Heat Transfer Theory and Laboratory (Fall/2019)

Research Interests

First-principles, ReaxFF, and eReaxFF molecular dynamics (MD) simulations on reactive and nonreactive systems for
  •  Understanding interfacial chemistry and electrode material properties in Li-ion, and Li-S batteries
  •  Exploring physics and chemistry of enegetic materials
  •  Thermo-mechanical characterization of 2D materials


1. Islam, M. M.; mm, G.; Verstraelen, T.; Kaxiras, E.; van Duin, A. C. T. eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations. J. Chem. Theory Comput. 2016, 12 (8), 3463–3472.
2. Islam, M. M.; Ostadhossein, A.; Borodin, O.; Yeates, A. T.; Tipton, W. W.; Hennig, R. G.; Kumar, N.; Duin, A. C. T. van. ReaxFF Molecular Dynamics Simulations on Lithiated Sulfur Cathode Materials. Phys. Chem. Chem. Phys. 2015, 17 (5), 3383–3393.
3. Senftle, T. P.; Hong, S.; Islam, M. M.; Kylasa, S. B.; Zheng, Y.; Shin, Y. K.; Junkermeier, C.; Engel-Herbert, R.; Janik, M. J.; Aktulga, H. M.; et al. The ReaxFF Reactive Force-Field: Development, Applications and Future Directions. Npj Comput. Mater. 2016, 2, 15011.
4. Islam, M. M.; van Duin, A. C. T. Reductive Decomposition Reactions of Ethylene Carbonate by Explicit Electron Transfer from Lithium: An eReaxFF Molecular Dynamics Study. J. Phys. Chem. C 2016, 120 (48), 27128–27134.
5. Xu, K.; Islam, M. M.; Guzman, D.; Seabaugh, A. C.; Strachan, A.; Fullerton-Shirey, S. K. Pulse Dynamics of Electric Double Layer Formation on All-Solid-State Graphene Field-Effect Transistors. ACS Appl. Mater. Interfaces 2018, 10 (49), 43166–43176.
6. Islam, M. M.; Strachan, A. Decomposition and Reaction of Polyvinyl Nitrate under Shock and Thermal Loading: A ReaxFF Reactive Molecular Dynamics Study. J. Phys. Chem. C 2017, 121 (40), 22452–22464.
7. Islam, M. M.; Zou, C.; van Duin, A. C. T.; Raman, S. Interactions of Hydrogen with the Iron and Iron Carbide Interfaces: A ReaxFF Molecular Dynamics Study. Phys. Chem. Chem. Phys. 2016, 18 (2), 761–771.
8. Rakib, T.; Saha, S.; Motalab, M.; Mojumder, S.; Islam, M. M. Atomistic Representation of Anomalies in the Failure Behaviour of Nanocrystalline Silicene. Sci. Rep. 2017, 7 (1), 14629.


Laboratory Web Site