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



11. G Aral, M M Islam, A C T van Duin, Role of Surface Oxidation on the Size Dependent Mechanical Properties of Nickel Nanowires: A ReaxFF Molecular Dynamics Study, Physical Chemistry Chemical Physics (2017)

10. Rakib, T., Saha, S., Motalab, M., Mojumder, S., & Islam, M. M. (2017). Atomistic Representation of Anomalies in the Failure Behaviour of Nanocrystalline Silicene. Nature Scientific Reports 7, 14629 (2017)[ PDF ]

9. Islam, M. M. Strachan, A. "Decomposition and Reaction of Polyvinyl Nitrate under Shock and Thermal Loading: A ReaxFF Reactive Molecular Dynamics Study. The Journal of Physical Chemistry C 121 (40), 22452-22464 "[ PDF ]

8. 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 ]

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 120 (48), 27128-27134 [ PDF ]

6. M M Islam, 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, 12 (8), 3463- 3472 . [ PDF ]

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", Nature Computational Materials, DOI:10.1038/npjcompumats.2015.11 [ PDF ]

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, Physical Chemistry Chemical Physics 18 (2), 761-771 [ PDF ]

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 17.5 (2015): 3383-3393 [ 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 161.8 (2014): E3009-E3014 [ 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