About


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
f.mueller-plathe@theo.chemie.tu-darmstadt.de
Edward Maginn Dorini Family Professor of Energy Studies and Chair
Department of Chemical and Biomolecular Engineering
University of Notre Dame
ed@nd.edu
David A. Kofke Distinguished Professor
Department of Chemical and Biological Engineering
University at Buffalo, The State University of New York
kofke@buffalo.edu

Confirmed Speakers


Hong Liu Professor
School of Chemsitry and Environment
South China Normal University
hongliu@m.scnu.edu.cn
Balasubramanian Sundaram Professor
Chemistry and Physics of Materials Unit
Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore
bala@jncasr.ac.in
Jhumpa Adhikari Professor
Department of Chemical Engineering
Indian Institute of Technology Bombay
adhikari@iitb.ac.in
Nisanth N. Nair Professor
Department of Chemistry
Indian Institute of Technology Kanpur
nnair@iitk.ac.in
Sudip Roy Technology Manager
Intel Corporation
Research and Innovation Leader
rsudip@gmail.com
Subir K. Das Professor
Theoretical Sciences Unit
Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore
das@jncasr.ac.in
Sarika Maitra Bhattacharya Scientist
Polymer Science and Engineering Division
National Chemical Laboratory, Pune
mb.sarika@ncl.res.in
Beena Rai Principal Scientist
Tata Research Development and Design Centre, Pune
beena.rai@tcs.com
Sudeep Punnathanam Associate Professor
Department of Chemical Engineering
Indian Institute of Science, Bangalore
sudeep@iisc.ac.in
Sk Musharaf Ali Scientist
Chemical Engineering Division
Bhabha Atomic Research Centre, Mumbai
musharaf@barc.gov.in
Tamal Banerjee Professor
Department of Chemical Engineering
Indian Institute of Technology Guwahati
tamalb@iitg.ac.in
Neelanjana Sengupta Assistant Professor
Department of Biological Sciences
Indian Institute of Science Education and Research Kolkata
n.sengupta@iiserkol.ac.in
Kaustubh Rane Assistant Professor
Department of Chemical Engineering
Indian Institute of Technology Gandhinagar
kaustubhrane@iitgn.ac.in
Divya Nayar Assistant Professor
Centre for Computational and Data Sciences
Indian Institute of Technology Kharagpur
divya.nayar@iitkgp.ac.in
Swati Bhattacharya Assistant Professor
Department of Chemical Engineering
Indian Institute of Technology Bombay
swaticb@che.iitb.ac.in
Sandip Khan Assistant Professor
Department of Chemical Engineering
Indian Institute of Technology Patna
skhan@iitp.ac.in
Tarak Patra Assistant Professor
Department of Chemical Engineering
Indian Institute of Technology Madras
tpatra@iitm.ac.in
Harshwardhan H. Katkar Assistant Professor
Department of Chemical Engineering
Indian Institute of Technology Kanpur
hkatkar@iitk.ac.in
Manjesh K. Singh Assistant Professor
Department of Mechanical Engineering
Indian Institute of Technology Kanpur
manjesh@iitk.ac.in
Rajat Desikan Scientist II
Akamara Biomedicine Pvt. Ltd.
rdesikan@akamara.in
Vishwananth H. Dalvi Assistant Professor
Department of Chemical Engineering
Institute of Chemical Technology, Mumbai
vh.dalvi@ictmumbai.edu.in

Organizers


Pankaj Apte Associate Professor
Department of Chemical Engineering
IIT Kanpur
papte@iitk.ac.in
Jayant K. Singh Professor
Department of Chemical Engineering
IIT Kanpur
jayantks@iitk.ac.in
Indranil Saha Dalal Assistant Professor
Department of Chemical Engineering
IIT Kanpur
indrasd@iitk.ac.in

Call For Abstracts


We invite abstracts for Poster Presentation from Faculties, 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 25, 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.

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

Faculty

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



Register

Programme


February 21

Time Event Speaker Title of Talk
15:00 - 16:00 Registration
16:00 - 16:15 Inauguration Ceremony
16:15 - 17:15 Plenary Talk Florian Müller Plathe Wetting, Drying, Adhesion
17:15 - 17:40 Talk Neelanjana Sengupta Modulating self-assembled amyloidogenic states via solvent and temperature: Insights from Computer Simulations
17:40 - 18:05 Talk Harshwardhan Katkar TBA
18:05 - 18:30 Talk Manjesh K Singh Rheology of Nonequilibrium Polymer Melts
19:00 - 21:30 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 Tea Break
11:00 - 11:25 Talk Beena Rai Skin Lipids and their Interfaces: A Computational Approach towards mimicking Skin Barrier Function
11:25 - 11:50 Talk Sudip Roy TBA
11:50 - 12:15 Talk Balasubramanian Sundaram TBA
12:15 - 12:40 Talk Swati Bhattacharya Molecular Dynamics Investigations of anti HIV-1 protein SAMHD1
12:40 - 14:00 Lunch Break
14:00 - 14:25 Sponsored Talk TBA TBA
14:25 - 14:50 Talk Divya Nayar Microscopic view of the Crowding effects on Hydrophobic collapse
14:50 - 15:15 Talk Rajat Srivastava Thermo-physical properties of Graphene reinforced thermoplastics: A Coarse-grained Modelling Approach
15:15 - 15:40 Talk TBA TBA
15:40 - 16:10 Tea Break
16:10 - 16:35 Talk Nisanth N. Nair Exploration of High Dimensional Free Energy Landscapes of Chemical Reactions
16:35 - 17:00 Talk Tamal Banerjee Reactive Force Field Simulations on the Degradation of Quinoline
17:00 - 17:25 Talk Hong Liu GPU-accelerated large-scale simulation of Reactive Polymer Systems
17:25 - 18:55 Poster Presentation Session
18:55 - 19:00 Announcement of Springer Best Poster Awards

February 23

Time Event Speaker Title of Talk
09:30 - 10:30 Plenary Talk David A. Kofke ‘Mapped Averaging’ Method for deriving Ensemble Averages: Application to Crystals
10:30 - 11:00 Tea Break
11:00 - 11:25 Talk Sandip Khan TBA
11:25 - 11:50 Talk Kaustubh Rane The Role of Solid-Liquid Interfacial Fluctuations in the Spontaneous Motion of Droplets
11:50 - 12:15 Talk Jhumpa Adhikari Phase Equilibria of Binary Mixtures of Triangle-Well Fluids : Bulk vs Confined Systems
12:15 - 12:40 Talk Shantanu Maheshwari Nucleation and Growth of a Nanobubble on Rough Surfaces
12:40 - 14:00 Lunch Break
14:00 - 14:25 Talk Sudeep Punnathanam Computing solid-liquid Interfacial Free Energy via Thermodynamic Integration
14:25 - 14:50 Talk Subir K Das TBA
14:50 - 15:15 Talk Sarika Maitra Bhattacharya Connecting Real Glasses to Mean Field Models
15:15 - 15:40 Talk Tarak Patra Correlation between glass formation and ion conductivity in Polymeric Ionic liquids
15:40 - 16:10 Tea Break
16:10 - 16:35 Talk Sk Musharaf Ali Microscopic Assessment of Liquid-Liquid Extraction System in Bulk and at the Interface
16:35 - 17:00 Talk Rajat Desikan Accurate Computational Calorimetry of Lipid Membranes by void-induced Melting
17:00 - 17:25 Talk Vishwanath Dalvi Study of Water Extraction by Phosphate Ligands by Experiments and Molecular Simulations
17:25 - 17:35 Springer Poster Awardee Talk-1
17:35 - 17:45 Springer Poster Awardee Talk-2
17:45 - 18:00 Vote of Thanks and Conclusion
19:00 - 21:30 Symposium Dinner


Note: The schedule is tentative and subject to change.

Sponsors