MMSL

Understanding chemical process from molecular simulation perspective has an added advantage of probing system at various lengths and time scales. Empolying molecular simulation to study polymerization helps us to understand molecular events and to aquire knowledge to design the resulting products. In this research we are empolying Monte Carlo techinque to study silica polymerization. We develop algorithms to mimic real events of the polymerization. We identify and estimate the properties which are compared with experiments. We also study the effect of various factors like concentration, functionality of monomer, temperature and synthesis protocol.Our goal is to accquire enough knowledge to design sysnthesis protocol such that desired silica product could be obtained.

Porous materials are used in many technological industries ranging from petroleum refineries to water treatment plants. The application in wide areas is governed by the internal porous structure of these materials. Theoretical calculations indicate that millions of such materials with unique porous structure can be created, however, only few have been realized in experiments. These novel, yet to be synthesized, material has a great potential in improving existing technologies and application in new areas. The major road block in finding the routes to synthesize such novel porous materials is the limited understanding of mechanism of pore formation. Our aim is to use molecular modeling to probe the mechanism at molecular length scale and provide detail kinetic information of porous material synthesis.

In India, sights of potholes in most of our roads is a very common sight. Being a developing country, building of concrete roads, is a rather expensive exercise, so we thought that if we could make roads cheaper yet more durable, it would really be beneficial to our country in the long run. But, do we have the complete understanding of the way these potholes are formed? Well, not really. In this project we are trying to understand the underlying phenomena responsible for weathering of roads from the molecular lens scale. Our final goal is to model the process of weathering of roads using well known simulation techniques such as monte-carlo, and molecular dynamics simulation techniques.

Many natural phenomena, such as, rolling of water droplet on lotus leaf, dryness of bird feather even after immersing in water and skimming of water strider on water surface, have inspired humans to prepare man-made superhydrophobic and self cleaning surfaces. These modified surfaces have potential applications in variety of areas ranging from chemical industry to food appliances. In the design of such surfaces, the key parameter is their wetting behaviour which is characterized by equilibrium and dynamic (advancing and receding) contact angles. Molecular modeling has a potential to provide detail information of contact angle phenomena down to a sub-nanometer length scale resolution, which is essential for success of these materials.

Understanding structure and dynamics of molecularly thin films confined at the nanoscale dimension in an active field of research. The analysis has wide ranging applications in areas such as, biology, catalysis, material science, electronic devices, separation sciences, geochemistry, nanotribology etc.Our objective is to obtain fundamental understanding of how a substrate influences organization of confined fluid, the origin of forces under nanoscale confinement and the changes in the dynamics of confined fluid.

Many natural phenomena, such as, rolling of water droplet on lotus leaf, dryness of bird feather even after immersing in water and skimming of water strider on water surface, have inspired humans to prepare man-made superhydrophobic and self cleaning surfaces. These modified surfaces have potential applications in variety of areas ranging from chemical industry to food appliances. In the design of such surfaces, the key parameter is their wetting behaviour which is characterized by equilibrium and dynamic (advancing and receding) contact angles. Molecular modeling has a potential to provide detail information of contact angle phenomena down to a sub-nanometer length scale resolution, which is essential for success of these materials.