Interfaces play an important role in many natural and industrial processes. For example, spreading of a liquid on a solid surface is relevant in applications such as coating, printing, lubrication, and nanotechnology. [1-5]. Control of arrangement of molecules and nanoparticles on surfaces has immense importance in the field of biomaterials [5], biomedical devices [6], and in the field of micro, nano-electronics [7]. Thus, understanding the properties of fluid and fluid mixtures at surfaces is necessary to develop materials of industrial interest and to improve engineering processes. In the last few decades, significant advances in experimental techniques based on diffraction and spectroscopy methods are being made which are now commonly used to study the solid-liquid interface [1,8] However, these techniques still lack in providing atomistic/molecular insight to the structure and properties of the solid-liquid interfaces. Furthermore, the softness of the surface and curvature of the interface increase the complexity to discern the behavior at the interface. This warrants development of robust techniques to explain and predict the nature of fluids at solid surfaces of different types, such as nanoparticles, polymer substrates with inhomogeneous physical and chemical surface nature. In this direction, computer simulations and theory are well placed to complement experimental efforts. While some advances in simulations techniques are being already made in recent years, much is needed to discover the properties of complex fluids and in general interfacial properties with nanoscopic details.

[1] F. Zeera, Chem. Rev., 112, 2920, 2012
[2] A. Fang, E. Dujardin, and T. Ondarçuhu., Nano Lett., 6, 2368, 2006
[3] P. Ferraro et al., Nature Nanotechnology, 5, 429, 2010
[4] H. Lee and B. Bhushan, J. Colloid. Inter. Sci., 353, 574, 2011
[5] S. I. Stupp, Nano Lett., 10, 4783, 2010
[6] V. Nguyen et al., Nature communications, 7, 13566, 2016
[7] T J Lewis, Journal of Physics D: Applied Physics, 38, 202, 2005
[8] O. Björneholm et al., Chem. Rev., 116, 7698, 2016

This symposium aims to bring together experts in computer simulations and theory to discuss recent development in molecular simulations from different perspectives. The meeting also expects to provide a forum for exchange of ideas and emphasis on discussions rather on formal presentations. In particular, the aim is to establish the current state of methodologies in computer simulations and provide some short-term goals for the development of computational tools to assist further development in this area. The workshop also intends to brainstorm future pathways of developing tools / methods which can contribute and complement experimental efforts.

The following tentative topics will be covered:

  • Molecular Simulation: New Methodologies and Applications
  • Advances in coarse-graining and challenges
  • Soft Matter simulations
  • Confined fluids
  • Wetting and Interfacial phenomena
  • Biomolecular simulations
  • Specific systems and models (e.g. ionic and polar liquids, electrolyte, inhomogeneous fluids, complex systems)

Plenary Talks

Florian Müller Plathe Professor
Department of Chemistry
Technische Universität Darmstadt
Edward Maginn Dorini Family Professor of Energy Studies and Chair
Department of Chemical and Biomolecular Engineering
University of Notre Dame
David A. Kofke Distinguished Professor
Department of Chemical and Biological Engineering
University at Buffalo, The State University of New York

Invited Speakers

Hong Liu Professor
School of Chemsitry and Environment
South China Normal University
Prabal K. Maiti Professor and Chairman
Department of Physics
Indian Institute of Science, Bangalore
Balasubramanian Sundaram Professor
Chemistry and Physics of Materials Unit
Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore
Jhumpa Adhikari Professor
Department of Chemical Engineering
Indian Institute of Technology Bombay
Sudip Roy Director
Prescience Insilico Pvt. Ltd.
Research and Innovation Leader
Beena Rai Principal Scientist
Tata Research Development and Design Centre, Pune
Sk Musharaf Ali Scientist
Chemical Engineering Division
Bhabha Atomic Research Centre, Mumbai


Pankaj Apte Associate Professor
Department of Chemical Engineering
IIT Kanpur
Jayant K. Singh Professor
Department of Chemical Engineering
IIT Kanpur
Indranil Saha Dalal Assistant Professor
Department of Chemical Engineering
IIT Kanpur

Call For Abstracts

We invite abstracts for Contributed Talk and Poster Presentation from Faculty Members, Postdoctoral Researchers, PhD Scholars, Industrial Researchers and Masters Students on the broad area of Molecular Simulation of Complex Fluids and Interfaces. Applicants may consult the tentative topics list, although any work related to the Symposium focus area will be considered. The submission deadline is January 15, 2020. The applicant will be informed about the acceptance within 3 weeks of submission or by January 20, 2020, whichever is earlier. Once accepted, the applicant can proceed with the registration process.

As the number of slots for Contributed Talks is limited, we encourage PhD/Masters students to apply for Poster Presentation. Faculty members, Scientists and Postdoctoral researchers may apply for Talks. The format for abstract submission can be found here.

Submit Abstract

Registration Details

Non-IIT K Students

On-campus accomodation on a twin-sharing basis will be provided.

Food (breakfast, lunch and dinner) will be served at the Guest House Mess.

Travel Allowance is not included.

Registration fees: ₹ 6000

IIT K Students

PhD scholars, Masters students, Research associates and Postdoctoral fellows can apply.

No accomodation or food is included.

Students who are working in the area of Molecular Simulations will only be accepted.

Registration fees: ₹ 3000


This includes Faculty members from both Government and Private Institutions.

Accomodation and food (breakfast, lunch and dinner) will be arranged at IIT K Guest House.

No Travel allowance will be provided.

Registration fees: ₹ 12000

Industry Delegates

This includes scientists, engineers and innovators working in Corporations and Industrial R&D Labs.

On-campus accomodation and food (breakfast, lunch and dinner) will be arranged at IIT K Guest House.

No Travel Allowance will be provided.

Registration fees: ₹ 18000

Foreign Delegates

This includes anyone not holding an Indian passport.

On-campus accomodation and food (breakfast, lunch and dinner) will be arranged at IIT K Guest House.

Transportation from nearest Airport or Railway Station can be provided if necessary.

Registration fees: US$ 250



February 21

Time Event Speaker Title of Talk
16:30 - 17:30 Registration
17:30 - 18:00 Inauguration Ceremony
18:00 - 19:00 Plenary Talk Florian Müller Plathe Wetting, Drying, Adhesion
19:00 - 20:00 Plenary Talk David A. Kofke ‘Mapped Averaging’ Method for deriving Ensemble Averages: Application to Crystals
20:00 - 22:00 Reception Dinner

February 22

Time Event Speaker Title of Talk
09:30 - 10:30 Plenary Talk Edward Maginn Computational Design of New Materials for Separations and Energy Storage
10:30 - 11:00 Invited Talk Prabal Maiti TBA
11:00 - 11:30 Tea Break
11:30 - 12:00 Invited Talk Hong Liu GPU-accelerated large-scale simulation of Reactive Polymer Systems
12:00 - 12:30 Invited Talk Balasubramanian Sundaram TBA
12:30 - 13:00 Invited Talk Jhumpa Adhikari TBA
13:00 - 14:30 Lunch Break
14:30 - 15:00 Invited Talk Sudip Roy TBA
15:00 - 15:30 Invited Talk Beena Rai Skin Lipids and their Interfaces: A Computational Approach towards mimicking Skin Barrier Function
15:30 - 16:00 Invited Talk Sk Musharaf Ali Microscopic Assessment of Liquid-Liquid Extraction System in Bulk and at the Interface
16:00 - 16:30 Invited Talk TBA TBA
16:30 - 17:00 Tea Break
17:00 - 19:00 Poster Presentation Session

February 23

Time Event Speaker Title of Talk
09:30 - 10:00 Invited Talk Shantanu Maheshwari Nucleation and Growth of a Nanobubble on Rough Surfaces
10:00 - 10:30 Invited Talk TBA TBA
10:30 - 11:00 Invited Talk TBA TBA
11:00 - 11:30 Tea Break
11:30 - 11:55 Contributed Talk TBA TBA
11:55 - 12:20 Contributed Talk TBA TBA
12:20 - 12:45 Contributed Talk TBA TBA
12:45 - 13:10 Contributed Talk TBA TBA
13:10 - 14:40 Lunch Break
14:40 - 15:05 Contributed Talk TBA TBA
15:05 - 15:30 Contributed Talk TBA TBA
15:30 - 15:55 Contributed Talk TBA TBA
15:55 - 16:20 Contributed Talk TBA TBA
16:20 - 16:45 Tea Break
16:45 - 17:10 Contributed Talk TBA TBA
17:10 - 17:35 Contributed Talk TBA TBA
17:35 - 18:00 Contributed Talk TBA TBA
18:00 - 18:25 Contributed Talk TBA TBA
18:20 - 18:45 Vote of Thanks and Conclusion
19:30 - 22:00 Symposium Dinner

Note: The schedule is tentative and subject to change.