Programme

Date & Day Time Session Speaker Topic
6.5.2009
Wednesday
8.30-9.00am Registration
9.00-10.30 am Lecture Sudeep Punnathanam Introduction to Molecular Simulations, Ensembles and Connection to Thermodynamics
10-30-11.00 am TEA BREAK
11.00 am - 12.30 pm Lecture K.G. Ayappa Molecular Dynamics Simulation Basics
12.30-2.00 pm LUNCH BREAK
2.00-3.30 pm Tutorial Sudeep Punnathanam Computing Interaction Potentials/Forces
3.30-4.00 pm TEA BREAK
4.00-5.30 pm Tutorial K. G. Ayappa Molecular Dynamics Simulations
7.5.2009
Thursday
9.00-10.30 am Lecture Prabal Maiti Extended Systems Molecular Dynamics: NVT, NPT
10.30-11.00 am TEA BREAK
11.00 am - 12.30 pm Tutorial Prabal Maiti Molecular Dynamics - Extended systems
12.30-2.00 pm LUNCH BREAK
2.00-3.30 pm Lecture Jhumpa Adhikari Monte Carlo Simulations -
Importance Sampling: Metropolis Method
3.30-4.00 pm TEA BREAK
4.00-5.30 pm Tutorial Jhumpa Adhikari Monte Carlo Simulations
8.5.2009
Friday
9.00-10.30 am Lecture Pankaj Apte Thermodynamic Integration Methods
10.30-11.00 am TEA BREAK
11.00 am - 12.30 pm Tutorial Pankaj Apte/
Jayant Singh
Thermodynamic Integration Methods
12.30-2.00 pm Lunch Break
2.00-3.30 pm Lecture P. Sunthar Brownian Dynamics
3.30-4.00 pm TEA BREAK
4.00-5.30 pm Tutorial P. Sunthar Brownian Dynamics


SERC Symposium: Molecular and Mesoscale Simulations - Application in Engineering Sciences May 9th, 2009 (Download)

Session Time Speaker Topic
9.5.2009
Saturday
8.30-9.00am Registration
9.15 am Prof. Prabhu R Nott, IISc, Bangalore Welcome Address
SESSION I DENSITY FUNCTIONAL METHODS
Session Chair Prof. Shobhana Narasimhan, JNCASR, Bangalore
I 9.30-9.55 am Raj Ganesh, IIT, Kanpur Ask Not What You Can Do For The (Density Functional) Theory, But What The Theory Can Do For You
9.55-10.20 am Kunj Tandon, Shell R & D, Bangalore Modeling Surface Chemical Reactions In Catalysts
10.20-10.45 am S. Balasubramanium, JNC, Jakkur Computer Simulations of Room Temper-ature Ionic Liquids
10.45-11.15 am TEA BREAK
SESSION II BIOLOGICAL SYSTEMS : MEMBRANES/DNA
Session Chair Prof. K L Sebastian, IISc, Bangalore
II 11.15-11.40 am Satyavani Vemparala, IMSc, Chennai Ion Conduction And Drug Interactions In A Potassium Channel
11.40-12.05 am Prabal Maiti, IISc, Bangalore Elasticity At Nanoscale: DNA Under Tension
12.05-12.30 pm P.B. Sunil Kumar, IIT, Madras Shear Induced Ordering In Branched Living Polymer Solutions
12.30-2.00 pm LUNCH BREAK : IISc GUEST HOUSE LAWNS
SESSION III MOLECULAR SIMUILATIONS - II
Session Chair Prof. T A Abinandanan, IISc, Bangalore
III 2.00-2.25 pm Sudeep Punnathanam, IISc., Bangalore Activated Instability During Homogeneous Bubble Nucleation And Growth
2.25-2.50 pm Pankaj Apte, IIT, Kanpur Direct Computation Of Anisotropy Of Crystal-Melt Interfacial Energy Of Silicon By Simulation
2.50-3.15 pm Jhumpa Adhikari, IIT, Bombay Prediction Of Thermodynamic And Structural Properties Of InGaAs Using Molecular Simulations
3.15-3.40 pm Manisha Vekaria, Accelrys Software Inc., Cambridge. Modeling Methods For Understanding Surface Science, Catalytic Processes And Corrosion Mechanisms
3.40-4.15 pm TEA BREAK
SESSION IV MESOSCALE AND CONTINUM SIMULATIONS
Session Chair Prof. Sriram Ramanswamy, IISc, Bangalore
IV 4.15-4.40 pm P. Sunthar, IIT, Bombay TBA
4.40-5.05 pm Srinivas Mohan, Fluent, Pune Discrete Particle Models For Dense Fluid-Particulate Flows
5.05-5.30 pm Anugrah Singh, IIT, Guwahati CFD Simulation Of Shear Induced Particle Migration

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