Heterogeneous Catalysis

In energy industry heterogeneous catalysis has very large impact in development of products like synthetic fuel and lubricants for jets, formula cars etc. Additionally heterogeneous catalysis is widely used in chemical manufacturing industry and environmental application. Most of the heterogeneous catalysts are in solid phase and reacts with liquid or/and gas phase reactants. The process of catalysis involves cycles of molecular adsorption, reaction and desorption which occurs on the catalyst surface. Hence thermodynamic and kinetic aspects of this absorption, desorption process are important factors in understanding the efficiency of heterogeneous catalysts. The importance of computational methods for designing and understanding the activity of heterogeneous catalysts is the key in discovering new catalysts or tune already established catalyst for better performance. Prescience in silico Pvt. Ltd. can provide valuable insight in understanding of the thermodynamics, energetics, reaction mechanism, mass transfer and heat transfer influencing the rate of these catalytic reactions and finally designing new catalysts.

Fuels and Lubricants - Composition - Performance

Computer simulation methodologies are extremely useful to predict the relative change in properties of a base fuel and lubricants in the presence of additives (with varying concentration and physical conditions, e.g. temperature and pressure). Particle based multiscale simulations methods at atomic and molecular level could help in predicting properties as a function of change in chemical structures, configuration, composition and topologies of the additives. We at Prescience design these materials e.g., polymers, surfactants etc. which could be added to the fuel or lubricants for the modification of the properties to meet specific requirements. The multiscale methods we use here are l atomistic molecular simulations, coarse grained and dissipative particle dynamics (DPD) along with reptation dynamics. Our methods are high throughout, so could develop new additives or tune already available compositions in record time.

Solar Energy - Components - Performance

The solar energy shining on a solar cell or a photovoltaic (PV) cell is converted into the usable electricity. Improving this conversion efficiency is a key goal of research and helps make PV technologies cost-competitive with conventional sources of energy. We help in designing the quantum dots, dyes, organic solar cell/plastic solar cells materials using quantum chemical calculations and molecular simulations. Our scientists are highly experience in performing these calculations and simulations in high throughput fashion and within a short time predict properties of new materials. These helps in increasing performance of solar cells and particular future research in this domain.

Lithium ion Battery and Fuel Cells

The alternative energy industry is moving towards storage of energy harvested from non-fossil fuel sources like solar, wind etc. As there is a demand of energy 24x7, but alternative sources are not always available, it is immensely important to store the energy. Li – ion batteries and hydrogen fuel cells are ahead in this technology and been widely used in mobile and standalone source of energy on demand. However, battery technology has many limitations in terms of materials used in the cells. There are lot of scope in developing low weight battery by incorporating polymer electrolytes in the Li-ion battery and fuel cell as well. Computational methods are proved to be game changer in designing and predicting new advanced materials with higher performance. We at Prescience have worked intensively in batteries and fuel cell using computational techniques such as quantum chemical modelling and molecular simulations.