Prithwish Nandi

Prithwish Nandi, Ph.D.

Computational Scientist
National HPC Service
Ph.D. (in Physics)
M.Sc. (in Physics)

Dr. Nandi has joined ICHEC as a Computational Scientist from May, 2017. His area of expertise involves microscopic (atomistic/molecular) modelling of materials using high-performance computing (HPC) systems. Due to the advent of very powerful computers in recent decades, there is a revolution in understanding of materials behaviour in the microscopic level. Using novel computational techniques involving Density Functional Theory (DFT), molecular dynamics (MD) and accelerated molecular dynamics (AMD) in conjunction with the current HPC infrastructure, Dr. Nandi has explored a few exciting materials puzzle from the microscopic level where experiments can’t reach!

Dr. Nandi completed his B.Sc. (Hons.) and M. Sc. in Physics from University of Calcutta (India) in years 2002 and 2004 respectively. He received his Ph.D. in Physics in the field of Computational Materials Science in 2011 from Indira Gandhi Centre for Atomic Research, India. Following his Ph.D., he worked as a postdoctoral researcher in many prestigious organizations like Institute for Materials Research (IMR) of Tohoku University (Japan), North Carolina State University (USA), ITER-India (India) and the University College Dublin (Ireland).

Prithwish also served as a course instructor at the North Carolina State University (USA) where he taught a course on Nuclear Engineering (NE-795 – Advanced Topics in Nuclear Engineering).

Research Interests:

  • ice and hydrate nucleation
  • structure and dynamics in liquids
  • biophysical chemistry: dynamical onset in proteins and glass transition in hydration water
  • atmospheric chemistry: phase transitions in water's 'No Man's Land'
  • dilute magnetic semiconductors/spintronics
  • neutron damage modelling in solids

Previous appointments:

Professional Memberships:

  •   Materials Research Society of India (Life-member)
  •   Irish Computer Society (Member)
  •   Materials Research Society (MRS), USA (Member: 2012-2013) 


Prithwish is a master of gardening and spends most of his time between plants, roots, veggies and flowers.


Journal Publications:

  1. S Das, SK Panda, Prithwish Nandi, S Chaudhuri*, A Pandey, R Ranganathan. Silica Encapsulated Ni Nanoparticles: Variation of Optical and Magnetic Properties with Particle Size. Journal of Nanoscience and Nanotechnology 7(12):4447-4455 (2007).  (Link)
  2. A Aravindh, …, Prithwish K Nandi, and others. Si,C1-xO2 alloys: A possible route to stabilize carbon-based silica-like solids? Solid State Communications 144(7): 273-276 (2007).  (Link)
  3. Prithwish K Nandi, MC Valsakumar*, S Chandra, HK Sahu, CS Sundar. Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals. Journal of Physics: Condensed Matter 22(34):345501 (2010).  (Link)
  4. VA Annamareddy, Prithwish K Nandi, X Mei, J Eapen*. Waxing and waning of dynamical heterogeneity in the superionic state. Physical Review E 89:010301 (2014).  (Link)
  5. Prithwish K Nandi, NJ English*. Role of Hydration Layer in Dynamical Transition in Proteins: Insights from Translational Self-Diffusivity. The Journal of Physical Chemistry B 120(47):12031 (2016).  (Link)
  6. Prithwish K Nandi*, Z Futera, NJ English*. Perturbation of hydration layer in solvated proteins by external electric and electromagnetic fields: Insights from non-equilibrium molecular dynamics. The Journal of Chemical Physics 145(20):205101 (2016).  (Link)
  7. Prithwish K Nandi, NJ English, Z Futera, A Benedetto*. Hydrogen-bond dynamics at the bio–water interface in hydrated proteins: a molecular-dynamics study. Physical Chemistry Chemical Physics 19(1):318-329 (2017).  (Link)
  8. Prithwish K Nandi*, CJ Burnham, Z Futera, NJ English*. Ice-amorphisation of supercooled water nano-droplets in No Man’s Land. ACS Earth & Space Chemistry 1(4):187-196 (2017).  (Link
  9. Prithwish K Nandi*, CJ Burnham, NJ English*. Electro-suppression of water nano-droplets’ solidification in no man’s land: Electromagnetic fields’ entropic trapping of supercooled water. The Journal of Chemical Physics 148:044503 (2018).. (Link)

  10. Prithwish K Nandi*, CJ Burnham, NJ English*, Electro-nucleation of water in No Man's Land to fault-free ice Ic. Physical Chemistry Chemical Physics 20:8042-8053 (2018). (Link)

  11. B. Chakraborty*, Prithwish K Nandi*, Y. Kawazoe, L. Ramaniah, Room-temperature d0 ferromagnetism in carbon-doped Y2O3 for spintronic applications: A density functional theory study. Physical Review B 97(18):184411 (2018). (Link)

  12. Q. Guo, M. R. Ghani, Prithwish K Nandi, N. J. English, Pressure-Induced Densification of Ice Ih under Triaxial Mechanical Compression: Dissociation versus Retention of Crystallinity for Intermediate States in Atomistic and Coarse-Grained Water Models. The Journal of Physical Chemistry Letters 9:5267-5274 (2018). (Link)

  13. M. R. Ghaani, C. C. R. Allen, J. M. Young, Prithwish K. Nandi, S. U. Dandare, T. Skvortsov, N. J. English,  Microbial Stabilization and Kinetic Enhancement of Marine Methane Hydrates. Geomicrobiology Journal 37:279-286 (2020) (Link)

  14. J. A. Martinez-Gonzalez, Prithwish K. Nandi, N. J. English, A. A. Gowen, Infrared Spectra and Density of States at the Interface between Water and Protein: Insights from Classical Molecular Dynamics, Chemical Physics Letters 757:137867 (2020) (Link)

  15. B. Chakraborty*, Prithwish K Nandi*, A. Kundu, Y. Kawazoe, Nitrogen Doping in non-magnetic Yttrium Oxide: Induction of Room Temperature Ferromagnetism from First Principles Simulations. Journal of Magnetism and Magnetic Materials 528:167840 (2021) (Link)

  16. M. R. Ghaani, J. M. Young, Prithwish K. Nandi, S. U. Dandare, C. C. R. Allen, N. J. English,  Microbial stabilisation and kinetic enhancement of marine methane hydrates in both deionised- and sea-water. Petroleum 7:402 (2021) (Link)

  17. H. L. Wu, M. R. Ghaani*, Prithwish K. Nandi, and N. J. English* Investigation of Dipolar Response of the Hydrated Hen-Egg White Lysozyme Complex under Externally Applied Electric Fields: Insights from Non-equilibrium Molecular Dynamics. J. Phys. Chem. B 126:858 (2022) (Link)

  18. M. Lauricella, M.R. Ghaani*, Prithwish K. Nandi, S. Meloni*, B. Kvamme, and N.J. English* Double Life of Methanol: Experimental Studies and Nonequilibrium Molecular-Dynamics Simulation of Methanol Effects on Methane-Hydrate Nucleation. J. Phys. Chem. C xxx:xxxx (2022) (Link)


Book Chapters:

  1. Prithwish K. Nandi, J Eapen. Cascade Overlap in hcp Zirconium: Defect Accumulation and Microstructure Evolution with Radiation using Molecular Dynamics Simulations. Advances in Materials for Nuclear Energy, p. 37 (2013) Cambridge University Press (Eds. C. S. Deo, G. Baldinozzi, M. J. Caturla, C.–Chun Fu, K. Yasuda and Y. Zhang) ISBN: 978-1-60511-491-0.
  2. Prithwish K. Nandi, VA Annamareddy, J Eapen. Role of CSL Boundaries on Displacement Cascades in β-SiC. Advances in Materials for Nuclear Energy, p. 43 (2013) Cambridge University Press ( Eds. C. S. Deo, G. Baldinozzi, M. J. Caturla, C.–Chun Fu, K. Yasuda and Y. Zhang) ISBN: 978-1-60511-491-0.

Conference Proceedings:

  1. Prithwish K. Nandi, M Dholakia, MC Valsakumar: Role of Σ5, (210), [001] CSL Boundary on Displacement Cascade in bcc Fe. AIP Conference Proceedings 1447(1):743-744 (2012).  (Link)
  2. M Dholakia, Prithwish K. Nandi, MC Valsakumar. Displacement cascades in twist and tilt grain boundaries in Fe-bicrystal: Molecular dynamics studies. AIP Conference Proceedings 1665(1):080049 (2015).  (Link)
  3. PN Maya, SP Deshpande, M Warrier, P Nandi, PM Raole, S Khirwadkar. Multi-Scale Modelling of Neutron Induced Radiation Damage in tungsten. 10th Asia Plasma and Fusion Association Conference, Institute for Plasma Research, Gandhinagar, Institute for Plasma Research, Gandhinagar, India. 12/2015
  4. P.N. Maya,…,P. Nandi, and others. Evaluation of Tungsten as Divertor Plasma-Facing Material: Results from Ion Irradiation Experiments and Computer Simulations. 27th IAEA Fusion Energy Conference, 22-27 October, 2018, Ahmedabad, India

    Contributions in Technical Reports:

    Prithwish K Nandi (as one of the contributing authors) Technical Mission Area 1 – Low Temperature Creep Atomistic and Discrete Dislocation Dynamics Simulations (Page 145 – 160, Year 2016) in final report (Report number: 11-3278) of Fuel Ageing in Storage and Transportation (FAST):Accelerated Characterization and Performance Assessment of the Used Nuclear Fuel Storage System. (Funded by: Nuclear Energy University Program, US Department of Energy).  (Link)

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