• EC-LiPF6 system
  • Lithiated sulfur cathode
  • Anodic discharge of Li-S battery


Md Mahbubul Islam
400 N River Rd, Apt 1211, W. Lafayette, IN-47906, USA
E-mail: islam3 (at) purdue.edu, mahbub.me.buet (at) gmail.com, mmi122 (at) outlook.com


•  Ph.D. in Mechanical Engineering September 2016
   Department of Mechanical and Nuclear Engineering,
   The Pennsylvania State University, University Park, PA-16802
   Advisor: Prof. Adri C. T. van Duin

•  Master of Science in Mechanical Engineering June 2011
   Department of Mechanical Engineering,
   Bangladesh University of Engineering and Technology (BUET), Dhaka, Bangladesh

•  Bachelor of Science in Mechanical Engineering March 2009
   Department of Mechanical Engineering, Salutatorian
   Bangladesh University of Engineering and Technology (BUET), Dhaka, Bangladesh



Department of Mechanical and Nuclear Engineering, Penn State, University Park, PA
• Developing an explicit electron degree of freedom in the ReaxFF (eReaxFF) method to simulate REDOX reactions
• Using eReaxFF method, studying anode-electrolyte interfacial chemistry of Li-ion batteries
• Studied anode-electrolyte interfacial chemistry of lithium-sulfur batteries
• Developed a lithium/sulfur ReaxFF force field for simulating chemo-mechancial behavior of lithiated sulfur cathode material
• Investigating stereochemistry of various isomeric configurations of ladderane organic molecule

SUMMER INTERN May 2015 - August 2015
RxFF_Consulting, State College, PA
• Studied hydrogen embrittlement in iron nanowire using ReaxFF and EAM potential
• Defect dynamics, failure behavior, and crack propagation study in structural iron

SUMMER INTERN May 2014 - August 2014
ExxonMobil Research and Engineering, Corporate Strategic Research, Clinton, NJ
• Hydrogen embrittlement in structural iron using ReaxFF method
• Hydrogen interaction with iron and precipitator interfaces

MASTERS RESEARCH Dec 2009- June 2011
• Developed a computational fluid dynamics (CFD) model for the all-body lifting aircraft to calculate lift to drag ratio for volumetrically equivalent fuselages
  of different profiles at various flight conditions. Star CCM+ and ANSYS-Fluent was used for this investigation.

• Designed and fabricated autonomous mobile robots for ABU Asia Pacific Robot competition ROBOCON 2007 and 2008 and for small scale industrial

• Classical molecular dynamics package: LAMMPS, Amsterdam Density Function (ADF)
• Quantum chemistry: VASP, NWChem, Jaguar, Quantum Espresso, Gaussian, CASTEP, Dmol3
• Programming language: FORTRAN, ANSI C, MATLAB
• Computational fluid dynamics: ANSYS Fluent, STAR CCM+
• Computer aided design: AutoCad 2D & 3D, Rhinoceros, GAMBIT


9. Ambrogio, S., Magyari-Kope, B., Onofrio, N., Islam, M. M., Duncan, D., Nishi, Y., & Strachan, A. (2017). Modeling resistive switching materials and
devices across scales. Journal of Electroceramics, 1-22 [ PDF ]

8. Rakib, T., Saha, S., Motalab, M., Mojumder, S., & Islam, M. M. (2017). Atomistic Representation of Anomalies in the Failure Behaviour of Nanocrystalline Silicene. arXiv preprint arXiv:1706.01600

7. M M Islam, and Adri van Duin; "Reductive Decomposition Reactions of Ethylene Carbonate via Explicit Electron Transfer from Lithium: An eReaxFF Molecular Dynamics Study"; The Journal of Physical Chemistry C (2016)

6. Islam, Md Mahbubul, Grigory Kolesov, Toon Verstraelen, Efthimios Kaxiras, and Adri CT van Duin. "eReaxFF: A Pseudo-Classical Treatment of Explicit Electrons within Reactive Force Field Simulations." Journal of Chemical Theory and Computation (2016).

5 . T. P. Senftle, S. Hong, M M Islam, S. B. Kylasaf, Y. Zheng, Y. K. Shin, C. Junkermeier, R. Engel-Herbert, M. J. Janik, H. M. Aktulga, T. Verstraelen, A. Grama, and Adri C. T. van Duin, “The ReaxFF Reactive Force-field: Development, Applications, and Future Directions", npj Computational Materials

4 . M M Islam, C Zou, Adri C. T. van Duin, and Sumathy Raman, “Interaction of hydrogen with iron and iron carbide interfaces: A ReaxFF molecular
dynamics study", Physical Chemistry Chemical Physics (2015)

3. S Mojumder, A A Amin, and M M Islam, “ Mechanical properties of stanene under uniaxial and biaxial loading: A molecular dynamics study";
Journal of Applied Physics, 118, 124305 (2015) [ PDF ]

2. M M Islam, Alireza Ostadhossein, Oleg Borodin, Todd Yeats, W W. Tipton, Richard G. Hennig, Nitin Kumar, and Adri C.T. van Duin, “ ReaxFF Molecular
   Dynamics Simulations of the Lithiated Sulfur Cathode Materials”, Physical Chemistry Chemical Physics (2015) [ PDF ]

1. M M Islam, Vyacheslav S. Bryantsev, and Adri C.T. van Duin, “ ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte
   Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries”, Journal of Electrochemical Society (2014) [ PDF ]


12. M M Islam, A Strachan, “The Chemistry of Shocked High-energy Materials: Connecting Atomistic Simulations to Experiments, APS Shock Compression of Condensed Matter,” Saint Louis, MO, July 2017

11. M M Islam, A Strachan, “ Towards validated chemistry at extreme conditions: reactive MD simulations of shocked Polyvinyl Nitrate (PVN), and Nitromethane” APS March Meeting, New Orleans, LA, March 2017

10. M M Islam, Alireza Ostadhossein, Adri van Duin, Carbonaceous Electrode Materials for Li-S Batteries: A ReaxFF Reactive Force Field Study; Carbon
2016 Conference, July 2016, State College, PA

9. Adri van Duin, Chowdhury Ashraf, Abhishek Jain, Alireza Ostadhossein, M M Islam, Yuan Xuan, Oleg Borodin, Applications of the ReaxFF force field for identifying reactive properties for complex materials and interfaces; 2016 TMS Annual Meeting & Exhibition,February 2016, Nashville, TN

8. M M Islam, Grigory Kolesov, Efthimios Kaxiras, Adri C. T. van Duin, Reaxff Reactive Molecular Dynamics Simulations with Explicit Electrons and Applications to Battery Interfaces; 2015 AIChE annuual meeting, Salt Lake, UT, November 2015

7. Adri van Duin, M M Islam, Alireza Ostadhossein, Murali Raju, Sulin Zhang, Efthimios Kaxiras, Oleg Borodin; (Invited) Applications of the Reaxff Force Field for Identifying Reactive Properties for Complex Battery Materials and Interfaces ; 228th Electrochemical Society Meeting, Phoenix, AZ, October 2015

6. M M Islam, Grigory Kolesov, Efthimios Kaxiras, Adri C. T. van Duin, Treatment of Explicit Electrons in the ReaxFF Reactive Molecular Dynamics
  Simulations on Battery Interfaces; 250th ACS National Meeting, Boston, MA, August 2015

5. M. M Islam, and Sumathy Raman, Application of Reactive Molecular Dynamics Simulations to Surfaces and Interfaces, ExxonMobil Research and
   Engineering summer intern poster, Clinton, NJ, August 2014

4. M M Islam, and Adri C. T. van Duin, Application of the ReaxFF reactive Force Field in the Li-based rechargeable batteries, 224 ECS meeting, San
   Francisco, CA, October 2013

3. M M Islam, Alireza Ostadhossein, and Adri C. T. van Duin, Application of the ReaxFF reactive force field to Study Mechanical Properties of Lithiated
   Sulfur, 12th U.S. National Congress on Computational Mechanics (USNCCM12), Raleigh, NC, July 2013

2. Adri van Duin, Murali Raju, M M Islam, ReaxFF based reactive molecular dynamics simulations on battery interfaces, ACS National meeting, New
   Orleans, April 2013

1. Murali Raju, M M Islam, Adri van Duin, Ganesh Panchapakesan, Paul Kent and Andrew Stack , ReaxFF reactive force field development and
   applications to reactive interfaces, Poster presentation, FIRST Center Meeting, Oak Ridge National Lab, Oak Ridge, Tennessee, September 2012


•  Teaching Assistant Aug 2011- Dec 2011
   Department of Mechancial and Nuclear Engineering,
   The Pennsylvania State University, University Park, PA-16802
   Graded course homeworks, proctored examinations, led discussion sessions

•  Lecturer April 2009- July 2011
   Department of Mechanical Engineering,
   Bangladesh University of Engineering and Technology, Dhaka, Bangladesh
   Taught several undergrad courses, instructed lab experiments, supervised undergrad student projects,
   and was an academic advisor of a group of undergrad students

•  Adjunct Lecturer Nov 2009 - Mar 2011
   Department of Mechanical and Production Engineering
   Ahsanullah University of Science and Technology, Dhaka, Bangladesh
   Instructed undergraduate lab experiments

• Salutatorian, Bangladesh University of Engineering and Technology, 2009
• B.Sc with Honors in Mechanical Engineering
• Awarded University Merit Scholarship for all eight semesters during undergraduate studies
• Awarded Dean’s Scholarship for all four years during undergraduate studies
• Technical Award for engineering education at top engineering school in Bangladesh

• Selected as top five finalist team in the Dow Chemical sponsored Sustainability Innovation Student Challenge Award (SISCA) at Penn State
  for the proposal of “Li/S Batteries: Converting Environmentally Hazardous Industrial Byproduct Sulfur to High Performance Energy Storage
  Devices” November, 2013
• Team Leader, Bangladesh Team, 7th Asia Pacific Robot Contest- ABU ROBOCON 2008, India.
• Team Member, Bangladesh Team, 6th Asia Pacific Robot Contest- ABU ROBOCON 2007, Vietnam.

• Student member of American Chemical Society (ACS)

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