Publications and Talks

Invited book chapters

  1. M. G. Muraleedharan, R. Khanal, S. Irle, P. R. C. Kent, “Insights into the properties of MXenes and MXene analogs from atomistic simulations”, in: M. Naguib, C. Zhang (Eds.), “Transition Metal Carbides and Nitrides (MXenes) Handbook: Guidelines for the synthesis, processing, properties and applications”, Wiley (under review)

Invited review articles

  1. M. G. Muraleedharan, A. Rohskopf, K. Gordiz, S. T. Wyant, Z. Cheng, S. Graham, and A. Henry, “Understanding phonon transport properties using classical molecular dynamics simulations: A review”, arXiv:2011.01070

  2. F. DeAngelis, M. G. Muraleedharan, J. Moon, H. R. Seyf, A. J. Minnich, A. J. H. McGaughey, and A. Henry, “Thermal transport in disordered materials”, Nanoscale and Microscale Thermophysical Engineering (2018), DOI: 10.1080/15567265.2018.1519004

Peer-reviewed journal articles

*Equal contribution


  1. K. Ganeshan, R. Khanal, M. G. Muraleedharan, M. Hellström, P. R. C. Kent, S. Irle, A. C. T. van Duin,* “Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport Under Confinement in Ti3C2 MXenes”, J. Chemical Theory and Computation (2022) (accepted).

  2. M. G. Muraleedharan & P. R. C. Kent (2022). Novel boron nitride MXenes as promising energy storage materials. Nanoscale, 14(25), 9086-9096.

  3. M. G. Muraleedharan, H. Asgar, S. H. Hahn, N. Dasgupta, G. Gadikota, and A. C. T. van Duin, “Reactivity of Na-montmorillonite in water and formic acid environments: Insights from reactive molecular dynamics simulations, infrared spectroscopy, and X-ray scattering measurements”, (accepted) ACS Earth and Space Chemistry

  4. T. Du, M. Blum, C. Chen, T. Vo, M. G. Muraleedharan, A. C. T. van Duin, and P. Newell, “Nanomechanical investigation of the interplay between pore morphology and crack orientation". (accepted) Engineering Fracture Mechanics.

  5. A. Rohskopf, S. T. Wyant, K. Gordiz, H. R. Seyf, M. G. Muraleedharan, and A. Henry, “Fast & Accurate Interatomic Potentials for Describing Thermal Vibrations ”, Computational Materials Science 184, 109884 (2020)

  6. C. U. Gonzalez-Valle, S. H. Hahn, M. G. Muraleedharan, Q. M. Zhang, A.C.T. van Duin, B. Ramos-Alvarado, “A molecular dynamics investigation on the enhanced dielectric response in polymer nanocomposites”, Journal of Physical Chemistry C 124, 21, 11558-11563 (2020)

  7. M. G. Muraleedharan, H. Asgar, S. Mohammed, G. Gadikota, and A. C. T. van Duin. “Elucidating Thermally Induced Structural and Chemical Transformations in Kaolinite using Reactive Molecular Dynamics Simulations and X-Ray Scattering Measurements”, Chemistry of Materials 32, 2, 651-662 (2020)

  8. M. G. Muraleedharan, R. H. Thyhsen, J. Kaszuba, A. C. T. van Duin, “Understanding the chemistry of cation leaching from illite to water”, Acta Materialia, DOI: 10.1016/j.actamat.2019.12.059 (2020)

  9. M. G. Muraleedharan, U. Unnikrishnan, A. Henry, and V. Yang. “Flame propagation in nano-aluminum - water (nAl-H2O) mixtures: the role of thermal interface resistance”, Combustion and Flame, 201, 160-169 (2019).

  10. K. Gordiz*, M. G. Muraleedharan*, A. Henry, “Interface Conductance Modal Analysis of a Crystalline Si - Amorphous SiO2 Interface”, Journal of Applied Physics 125(13), 135102 (2019).

  11. M. G. Muraleedharan, A. Rohskopf, V. Yang, and A. Henry. “Phonon optimized interatomic potential for aluminum”, AIP Advances 7, 125022 (2017)

  12. M. G. Muraleedharan, D. S. Sundaram, A Henry, and V. Yang, “Thermal conductivity calculation of nano-suspensions using Green-Kubo relations with reduced artificial correlations”, Journal of Physics: Condensed Matter 29 (15), 155302 (2017)

  13. S. K. Prabha, P. D. Sreehari, M. G. Muraleedharan, S. P. Sathian, “The effect of system boundaries on the mean free path for confined gases”, AIP Advances 3 (10), 102107 (2013)

Invited talks and conference presentations

  1. S. Misra, J. A. Hachtel, M. G. Boebinger, M. G. Muraleedharan, A. Konečná, T. S. Mathis, and R. R. Unocic, (2022). Understanding the Surface Chemistry Dependent Plasmon Response in Ti3C2Tx MXenes using Monochromated STEM-EELS. Microscopy and Microanalysis, 28(S1), 2460-2461

  2. M. G. Muraleedharan and P. R. C. Kent (2022). A Critical Assessment of Neural Network Potentials for Water and the Role of Nuclear Quantum Effects through the Van Hove Correlation Function. American Physical Society March Meeting, Chicago, IL, USA.

  3. P. R. C. Kent and M. G. Muraleedharan, (2022). Properties of the overlooked boride-carbide-nitride families of MXenes via high-throughput DFT calculations. American Physical Society March Meeting, Chicago, IL, USA.

  4. M. G. Muraleedharan and P. R. C. Kent (2022). A Critical Assessment of Neural Network Potentials for Water and the Role of Nuclear Quantum Effects through the Van Hove Correlation Function. Materials Research Society Spring Symposium, Honolulu, HI, USA.

  5. M. G. Muraleedharan and P. R. C. Kent (2022). Properties of the overlooked boride-carbide-nitride families of MXenes via high-throughput DFT calculations. Materials Research Society Spring Symposium, Honolulu, HI, USA.

  6. P. R. C. Kent and M. G. Muraleedharan, (2022). Computational Discovery and Properties of Novel MXenes. Materials Research Society Spring Symposium, Honolulu, HI, USA

  7. A. T. Jacobson, J. C. Dewey, M. G. Muraleedharan, C. Chen, A. C. T. van Duin, G. C. Coepland, J. P. Kaszuba, Y. Xia, S. Sen, S. Risbud, H. Cho, M. Deo, M. Bartl, D. Butt, Goldschmidt conference, Honolulu, HI (2020)

  8. A. Jacobson, J. Dewey, M. G. Muraleedharan, C. Chen, A. C. T. van Duin, G. Copland, J. Kaszuba, AGU (2019), San Francisco, CA

  9. M. G. Muraleedharan and A. C. T. van Duin, ACS Fall meeting, San Diego, CA, USA (2019) (Invited)

  10. N. Dasgupta, M. G. Muraleedharan, and A. C. T. van Duin, MRS Fall 2019 Meeting, Boston, MA, USA (2019)

  11. D. Yilmaz, M. G. Muraleedharan, K. Ganeshan, C. Chen, A. C. T. van Duin, MRS Fall 2019 Meeting, Boston, MA, USA (2019)

  12. M. G. Muraleedharan, Benn Zinn Symposium, Atlanta, GA

  13. M. G. Muraleedharan, D. S. Sundaram, and V. Yang, 54th AIAA Aerospace Sciences Meeting, San Diego, CA USA (2016)

  14. M. G. Muraleedharan, D. S. Sundaram, and V. Yang, The Institute of Combustion Problems, Almaty, KZ (2016)