Anitha Kommu

Research Topic / Interest

  • Atomistic molecular dynamics.
  • Molecular simulation using nanomaterials.
  • Separation of metal ions from aqueous solution.
  • Free energy calculations.

Current Research Work

Understanding the adsorption of the metal ion from aqueous solutions on the dendrimer grafted graphene sheet using molecular simulations. Simulation Snapshot

Publications

These include only those published in our lab.

  1. Kommu, A., Velachi, V., Cordeiro, M. N. D. S., & Singh, J. K. (2017). Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study. The Journal of Physical Chemistry A, 121(48), 9320–9329. https://doi.org/10/gcqn5w
  2. Kommu, A., & Singh, J. K. (2017). Separation of Ethanol and Water Using Graphene and Hexagonal Boron Nitride Slit Pores: A Molecular Dynamics Study. The Journal of Physical Chemistry C, 121(14), 7867–7880. https://doi.org/10/gdskm2
  3. Kommu, A., Namsani, S., & Singh, J. K. (2016). Removal of heavy metal ions using functionalized graphene membranes: a molecular dynamics study. RSC Advances, 6(68), 63190–63199.
  4. Kommu, A., & Singh, J. K. (2017). Separation of ethanol and water using graphene and hexagonal boron nitride slit pores: a molecular dynamics study. The Journal of Physical Chemistry C, 121(14), 7867–7880.
  5. Kommu, A., Velachi, V., Cordeiro, M. N. D. S., & Singh, J. K. (2017). Removal of Pb (II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study. The Journal of Physical Chemistry A, 121(48), 9320–9329.

Conferences

  1. A. Kommu*, and J.K. Singh, Screening of ligands and solvents for removal of alkali metal ions from aqueous-organic systems using molecular simula- tion (Poster), DAE-BRNS Symposium on Current Trends in Theoretical Chemistry (CTTC-2013), Mumbai, India, September 26-28, 2013.
  2. A. Kommu*, N. Sadanandam and J.K. Singh, Adsorption of heavy metal ions from aqueous media using carbon nanotubes: A molecular dynamics study, Theoretical Chemistry Symposium (Poster), NCL-PUNE, India, December 18-21, 2014.
  3. A. Kommu*, N. Sadanandam and J.K. Singh, Molecular dynamics sim- ulations of heavy metal ion rejection through functionalized nanopores graphene membrane (Talk), ChEmference 2015 IIT Hyderabad, Hyder- abad, India, December 5-6, 2015.
  4. A. Kommu*, and J.K. Singh, Adsorption, structural and dynamic prop- erties of ethanol-water mixtures in graphene and hexagonal boron nitride slit pores (Talk), 2016 AIChE Annual Meeting in San Francisco, CA on November 13-18, 2016.