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)