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

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