Main profile

Bhargava B.L.

School: 

Chemical Sciences

Designation: 

Associate Professor

Education: 

Post-doc, University of Pennsylvania, 2007-2011

Ph.D. Physical Sciences, Jawaharlal Nehru Center for Advanced Scientific Research, 2007

M.Sc. Physics, University of Mysore, 2003

 

Specialisation: 

Theoretical and Computational Chemistry

Publications: 

1. Self assembly of cations in aqueous solutions of multiheaded cationic surfactants: All atom molecular dynamics simulation studies.
   Anirban Sharma and B.L. Bhargava
   Journal of Physical Chemistry B (2018)
    
2. Solvation of Methyl Lactate in Water : Molecular Dynamics Studies.
   Sourav Palchowdhury and B.L. Bhargava
   Journal of Physical Chemistry B (2018)
    
3. Insights into the structure and dynamics at the hexadecane droplet-water interface in the presence of 1-alkanols as emulsifiers: Molecular dynamics studies.
   Sourav Palchowdhury and B.L. Bhargava
   Journal of Molecular Liquids 234, 249-259 (2017)
    
4. Glycine molecules in ionic liquid based reverse micelles: Investigation of structure and dynamics using molecular dynamics simulations.
   Sourav Palchowdhury and B.L. Bhargava
   Journal of Molecular Liquids 230, 384-394 (2017)
    
5. Surface Structure and Dynamics of Ions at the Liquid - Vapor Interface of Binary Ionic Liquid Mixtures: Molecular Dynamics Studies.
   Sourav Palchowdhury and B.L. Bhargava
   Journal of Physical Chemistry C 120, 5430-5441 (2016)
    
6. Self-Assembly of Cations in Aqueous Solutions of Hydroxyl-Functionalized Ionic Liquids: Molecular Dynamics Studies.
   Sourav Palchowdhury and B.L. Bhargava
   Journal of Physical Chemistry B  119, 11815-11824 (2015)
    
7. Segregation of Ions at the Interface: Molecular Dynamics Studies of Bulk and Liquid - Vapor Interface Structure of Equimolar Binary Mixtures of Ionic Liquids
   Sourav Palchowdhury and B.L. Bhargava
   Physical Chemistry Chemical Physics 17, 19919-19928 (2015)
    
8. Effect of Spacer Chain Length  on the Liquid Structure of Aqueous Dicationic Ionic Liquid Solutions: Molecular Dynamics Studies
   Sourav Palchowdhury and B.L. Bhargava
   Physical Chemistry Chemical Physics 17, 11627-11637 (2015)
    
9. Ionic Liquids at Nonane - Water Interfaces: Molecular Dynamics Studies
   Sourav Palchowdhury and B.L. Bhargava
   Journal of Physical Chemistry B 118, 13930-13939 (2014)
    
10. Effect of cation asymmetry on the aggregation in aqueous 1-alkyl,3-decylimidazolium bromide solutions: Molecular dynamics studies
    Sourav Palchowdhury and B.L. Bhargava
    Journal of Physical Chemistry B 118, 6241-6249 (2014)
     
11. Hydrogen evolution from formic acid in an ionic liquid solvent: A mechanistic study by ab initio molecular dynamics
    B.L. Bhargava*, Y. Yasaka* and M.L. Klein
    Journal of Physical Chemistry B 115, 14136-14140 (2011) (*Equal contribution)
     
12. Nanoscale organization in aqueous dicationic ionic liquid solutions
    B.L. Bhargava and M.L. Klein
    Journal of Physical Chemistry B 115, 10439-10446 (2011)
     
13. Computational studies of room temperature ionic liquid-water mixtures
    B.L. Bhargava, Y. Yasaka and M.L. Klein
    Chemical Communications 47, 6228-6241 (2011) (Feature article)
     
14. Formation of inter-connected aggregates in aqueous dicationic ionic liquid solutions
    B.L. Bhargava and M.L. Klein
    Journal of Chemical Theory and Computation 6, 873-879 (2010)
     
15. Aqueous solutions of imidazolium ionic liquids: Molecular dynamics studies
    B.L. Bhargava and M.L. Klein
    Soft Matter 5, 3475-3480 (2009)
     
16. Initial stages of aggregation in aqueous solutions of ionic liquids: Molecular dynamics studies
    B.L. Bhargava and M.L. Klein
    Journal of Physical Chemistry B 113, 9499-9505 (2009)
     
17. Formation of micelles in aqueous solutions of a room temperature ionic liquid: A study using coarse grained molecular dynamics 
    B.L. Bhargava and M.L. Klein
    Molecular Physics 107, 393-401 (2009) (Featured on Cover)
     
18. Molecular dynamics studies of cation aggregation in the room temperature ionic liquid [C10mim][Br] in aqueous solution
     B.L. Bhargava and M. L. Klein 
     Journal of Physical Chemistry A 113, 1898-1904 (2009)
     
19. Nanoclusters of room temperature ionic liquids: A molecular dynamics simulation study
    S.S. Sarangi, B.L. Bhargava and S. Balasubramanian
    Physical Chemistry Chemical Physics 11, 8745-8751 (2009)
     
20. Molecular dynamics simulation studies of CO₂-[bmim][PF₆] solutions: Effect of CO₂ Concentration
    B.L. Bhargava, A.C. Krishna and S. Balasubramanian
    AIChE Journal 54, 2971-2980 (2008)
     
21. Modelling Room Temperature Ionic Liquids
    B.L. Bhargava, S. Balasubramanian and M.L. Klein
    Chemical Communications, 3339-3351 (2008) (Feature Article)
     
22. Ab Initio Molecular Dynamics Simulation Studies of 1-ethyl-3-methylimidazolium fluoride - hydrogen fluoride mixture
    B. L. Bhargava and S. Balasubramanian
    Journal of Physical Chemistry B 112, 7566-7573 (2008)
     
23. Structural Correlations and Charge Ordering in a Room Temperature Ionic Liquid: The case of [bmim][PF6]
    B.L. Bhargava, M.L. Klein and S. Balasubramanian
    ChemPhysChem (Communication) 9, 67-70 (2008)
     
24. Ab initio studies on [bmim][PF6]-CO2 mixture and CO2 clusters
    B.L. Bhargava, M. Saharay and S. Balasubramanian
    Bulletin of Materials Science 31, 327-334 (2008)
     
25. Nanoscale Organization in Room Temperature Ionic Liquids: A Coarse Grained Molecular Dynamics Simulation Study
    B.L. Bhargava, R. DeVane, M.L. Klein and S. Balasubramanian
    Soft Matter 3, 1395-1400 (2007)
     
26. Probing Anion-Carbon dioxide Interactions in Room Temperature Ionic Liquids: Gas Phase Cluster Calculations
    B.L. Bhargava and S. Balasubramanian
    Chemical Physics Letters 444, 242-246 (2007)
     
27. A refined potential model for atomistic simulations of an ionic liquid, [bmim][PF6]
    B.L. Bhargava and S. Balasubramanian
    Journal of Chemical Physics 127, 114510 (2007)
     
28. Insights into the Structure and Dynamics of a Room Temperature Ionic Liquid: Ab initio Molecular Dynamics Simulation Studies of [bmim][PF6] and the [bmim][PF6] - CO2 Mixture
    B.L. Bhargava and S. Balasubramanian
    Journal of Physical Chemistry B 111, 4477-4487 (2007)
     
29. Layering at an Ionic Liquid-Vapor Interface: A Molecular Dynamics Simulation Study of [bmim][PF6]
    B.L. Bhargava and S. Balasubramanian
    Journal of the American Chemical Society 128, 10073-10078 (2006)
     
30. Intermolecular Structure and Dynamics in an Ionic Liquid: A Car-Parrinello Molecular Dynamics Simulation Study of 1,3-dimethylimidazolium chloride
    B.L. Bhargava and S. Balasubramanian
    Chemical Physics Letters 417, 486-491 (2006)
     
31. Dynamics in a Room Temperature Ionic Liquid: A Computer Simulation Study of 1,3-dimethylimidazolium chloride
    B.L. Bhargava and S. Balasubramanian
    Journal of Chemical Physics 123, 144505 (2005)
    (Selected for the Virtual Journal of Ultrafast Science, 4(11) 2005)
    Journal of Chemical Physics 125, 219901 (2006) (Erratum)

Research: 

Computational studies of materials and biological systems

Force fields

Molecular dynamics (MD)

Monte Carlo methods

Ab initio methods

Coarse grain MD

Free energy methods.

Teaching: 

Statistical Mechanics
 

Chemical Binding (Advanced Quantum Mechanics)    

Physical Chemistry Laboratory II

Chemical Thermodynamics

Quantum Mechanics - I

Molecular Modelling

Contacts: 

Phone (O) +91-674-249-4160

Email: bhargava [at] niser [dot] ac [dot] in

Homepage

Phone No.: 

+91-674-249-4160

Personal Page: 

Computational Research Group