Phone : +91-80-2293 3109
Fax: +91-80-2360-8121
Email : sudeep at iisc.ac.in
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- B.E., Chemical Engineering, University of Roorkee (1997)
- M.E., Chemical Engineering, Indian Institute of Science (1999)
- Ph.D., Chemical Engineering, Purdue University (2003)


- CH 206 Seminar Course
- CH 204 Thermodynamics
- CH 247 Introduction to Molecular Simulations


The research in our group is directed towards understanding the relationship between macroscopic thermodynamic behavior and microscopic interactions using the principles of statistical mechanics. The physical insights gained from such studies can help us in developing molecular theories to determine thermodynamic properties. They also aid in the development of molecular models to predict bulk behavior using molecular simulations. Our current focus is on understanding solid-fluid equilibrium in nanoparticle suspensions,

thermodynamic behavior of gas-hydrate systems, thermodynamics of adsorption in microporous materials such as zeolites and metal-organic frameworks (MOFs), and molecular modelling of electric double layer super capacitors. The primary tools used in our research include molecular simulations (both Monte Carlo and molecular dynamics) and density functional theories.

Figure shows a plane cut through the critical nucleus of a eutectic system of binary hard spheres. The hexagonal ordering of a 111 crystal plane, particle A (white) and particle B( green) is evident in the cluster.

Awards & Honors

- N. R. Kuloor Memorial Medal, IISc, 1999
- Thomason Certificate, University of Roorkee, 1997



1. SR Ganagalla and SN Punnathanam, Free Energy Barriers for Homogeneous Crystal Nucleation in a Eutectic System of Binary Hard Spheres, J. Chem. Phys., 138, 174503, (2013)

2. G Pavaskar and SN Punnathanam, Determination of Favorable Inter-Particle Interactions for Formation of Substitutionally Ordered Solid Phases from a Binary Mixture of Oppositely Charged Colloidal Suspensions, J. Chem. Phys., 138, 174504, (2013)

3. G Pavaskar, S Sharma AND SN Punnathanam, Effect of Charge Asymmetry and Charge Screening on Structure of Superlattices Formed by Oppositely Charged Colloidal Particles, J. Chem. Phys., 136, 134506, (2012)

4. S. Ravipati and SN Punnathanam, Analysis of Parameter Values in the van der Waals and Platteuw Theory for Methane Hydrates Using Monte Carlo Molecular Simulations, Ind. Eng. Chem. Res., 51, 9419, (2012).

5. VS Kandagal, A Pathak, KG Ayappa and SN Punnathanam, Adsorption on Edge- Functionalized Bilayer Graphene Nanoribbons: Assessing the Role of Functional Groups in Methane Uptake, J. Phys. Chem. C, 116, 23394, (2012)