Outreach Symposium
on
Molecular Simulations: Advances & Applications
Embedded Files
The Abstracts for Various Sessions are available.
Venue: Victor Menezes Convention Center, IIT Bombay
2nd & 3rd June, 2023
About the Symposium
About the Symposium
Welcome to the Outreach Symposium 2023 on Molecular Simulations: Advances and Applications, organized by the Department of Chemical Engineering, Indian Institute of Technology, Bombay, India (2-3 June '23). The symposium focuses on developments in contemporary research and practical applications of molecular simulations in a variety of domains: chemical engineering, mechanical engineering, materials science and metallurgy, civil engineering; and the basic sciences, viz., physics, chemistry and biology. The event aims to explore the versatility of MS and its use for solving problems in the afore-mentioned domains.
While one of the objectives of the event is to highlight the ongoing research in MS across various Departments at IIT Bombay, its broader aim is to provide a forum in which cross-fertilization of knowledge and ideas between application areas, methodologies, disciplines, as well as between academic and industrial researchers can take place and new developments can be encouraged. The symposium will host an array of invited talks by distinguished academic researchers and industry experts in the field, along with research presentations through poster sessions. It is expected to provide an opportunity to participating academics, industry practitioners, and research scholars to apprise themselves of the significant and emergent developments in the field of MS."
Key Symposium Topics
Key Symposium Topics
The technical sessions of the symposium will comprise invited talks by distinguished researchers from academia and the industry. The deliberations will focus on the following areas of research:
Multiscale Simulations of Materials
This session will focus on emerging computational strategies for studying phenomena and processes in materials that span a wide range of length and time scales.
Computational Material Science
Talks in this session will focus on the synthesis of materials, Structure-Property correlations, and new advancements in materials investigations.
Free Energy and Phase Behaviour Modelling Using Molecular Simulations
Advances in molecular simulation techniques enable computation of free energies and, also, allow us to obtain insights into the phase behaviour of complex real-life systems with applications in industry towards providing solutions for scarcity of reliable data, attaining self-sufficiency in energy and having a positive impact on the climate. This session will present case studies to showcase these aspects.
Molecular Simulation of Polymeric Systems
This session will focus on some current problems in the area of polymer science. Coarse-grained models employed for the study of polymers will be described, and their use will be demonstrated in understanding the phase behaviour of polymeric systems.
Computational Catalysis
Carbon dioxide (CO2) is a major greenhouse gas that contributes to climate change. CO2 utilization and conversion to value-added products can provide a sustainable solution to reduce CO2 emissions and generate useful products. Computational catalysis plays a crucial role in the design and development of efficient catalysts for CO2 conversion. This session will bring together researchers from academia and industry to discuss a broad range of topics in computational catalysis, such as the design and optimization of catalytic materials, the study of reaction mechanisms and kinetics, and the prediction of catalytic performance under various operating conditions for different CO2 utilization reactions. Additionally, the session will explore other critical catalytic processes involved in sustainable development.
Biomolecular Simulations in Understanding Diseases
Due to substantial developments in both software and hardware the accuracy and scope of biomolecular simulations have expanded radically in recent years. This session showcase select examples of the role of biomolecular simulations in unravelling the molecular basis of diseases.
Convener
Convener
Prof. Jhumpa Adhikari
Department of Chemical Engineering
Indian Institute of Technology, Bombay
Powai, Mumbai 400076
Email: msaap@che.iitb.ac.in
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