Mahbub Islam

Mahbub Islam

Assistant Professor, Mechanical Engineering


Mahbub Islam


Courses Taught

  • ME 4210: Heat Transfer Theory and Laboratory (Fall/2019)
  • ME 2420: Elementary Mechanics of Materials

Research Interests

First-principles, ReaxFF, and eReaxFF molecular dynamics (MD) simulations on reactive and nonreactive systems for

  •  Understanding interfacial chemistry of Li-ion, and Li-S, Na-S batteries
  •  Exploring physics and chemistry of enegetic materials
  •  Thermo-mechanical characterization of 2D materials



1. Nahian, M.S, Jayan, R, Islam, MM; Atomic-scale Insights into Comparative Mechanisms and Kinetics of Na-S and Li-S Batteries, ACS Catalysis, 2022, 12, 7664–7676

2. Jayan, R, Islam M M, Design Principles of Bifunctional Electrocatalyst for Engineered Interfaces in Na-S Batteries; ACS Catalysis, 2021, 15149–15161.

3. Jayan, R; Islam, MM*; Mechanistic Understanding on the Polysulfides Interactions at the VS2 Interfaces: A DFT study, ACS Applied Materials and Interfaces, 2021, 13, 30, 35848–35855

4. Urquiza, M.L; Islam, M.M; Cartoix`a, X; and Strachan, A; Atomistic insights on the full operation cycle of a HfO2-based RRAM cell from molecular dynamics; ACS Nano, 2021, 15, 8, 12945–12954

5. Single-Atom Catalysts for Improved Cathode Performance in Na–S Batteries: A Density Functional Theory (DFT) Study. J. Phys. Chem. C 2021, 125, 8, 4458–4467

6. Jayan, R.; Islam, M. M.* First-Principles Investigation of the Anchoring Behavior of Pristine and Defect-Engineered Tungsten Disulfide for Lithium–Sulfur Batteries. J. Phys. Chem. C 2020, 124 (50), 27323–27332.

7. Jayan, R.; Islam, M. M.* Functionalized MXenes as Effective Polyselenide Immobilizers for Lithium–Selenium Batteries: A Density Functional Theory (DFT) Study. Nanoscale 2020, 12 (26), 14087–14095

8. 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.

9. 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. Nature Comput. Mater. 2016, 2, 15011.

10. 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.

11. 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.

12.  Rakib, T.; Saha, S.; Motalab, M.; Mojumder, S.; Islam, M. M. Atomistic Representation of Anomalies in the Failure Behaviour of Nanocrystalline Silicene. Nature Scientific Report. 2017, 7 (1), 14629.

Awards and Honors

  • Ralph E. Powe Junior Faculty Enhancement Award 2021
  • ACS PRF Doctoral New Investigator, 2021 


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

Laboratory Web Site

Courses taught by Mahbub Islam

Fall Term 2024 (future)

Winter Term 2024 (current)

Fall Term 2023

Winter Term 2023

Fall Term 2022

Winter Term 2022

← Return to listing