Foundational Challenges in predictive Materials chemistry

Light harvesting is the study of materials and molecules that capture photons of solar light. This includes studies to better understand the light-harvesting properties of photosynthetic organisms. Examples are chlorophylls and carotenoids in plants and man-made solar cells, optical materials and so on. The robust nature of chemical energy storage is embodied in the millennia between the photosynthesis of prehistoric plants, which stored the energy of the sun, and the recovery and combustion of the resulting fossil fuels today, which releases that energy. The challenge for the future is to capture, store, and release energy on an immediate timescale and in a sustainable way. Hence chemical reactions should be controlled for future purpose. Gases and liquids are fluids for us whereas designer fluids are tailored in such a way that these are altered and used in various processes like adsorption and so on for an efficient and clean future energy. This process is also widely applied in case of biochemistry, geochemistry.

Fuel cells, photovoltaic, composites are a few examples of devices and structures in which functionality is achieved by deliberately juxtaposing disparate types of materials, and where the processes that are fundamental to the device performance occur at the interfaces between constituents. The long-term stability of the interfaces between electrodes and separator membranes is essential for sustaining the electrochemical methods responsible for the generation or storage of electric energy in fuel cells or batteries. The key to producing materials systems with the desired performance characteristics is the ability to fabricate them consistently and with Nano scale precision to design specifications. Certain strongly correlated materials are used in case of superconductors in which the behaviour of electrons cannot be described. The density functional approach excels where dynamical correlations are modest in size, which is in the weakly correlated materials. Hence electronic structures should be controlled. By completely performing the solution analysis, one can use it in an effective way analysis for novel and safe ingredients of preparations.

The availability of structural materials that can operate at extreme values of temperature, stress and strain, pressure, radiation flux, and chemical reactivity is the principal limiting factor in the performance of many energy systems. The design space of modern structural materials is huge—much too complex to explore by trial and error. Predictive modelling is needed to guide experiments in the most productive directions, to accelerate design and testing, and to understand performance. State-of the-art computational tools allow scientists to calculate from first principles the interactions that dominate microstructural behaviour, while experimental tools can now provide time resolved measurements on real materials to validate these models. This integration of theory, simulation, and experiment will accelerate materials discovery and innovation. Key to achieving these advances is verification, validation, and uncertainty quantification of the computer models. Physical measurements must be made at relevant length and time scales and compared directly with theory and simulation.

  • Light harvesting materials
  • Controlling chemical reactions
  • Designer fluids
  • Designer interfaces
  • Controlling electronic structure
  • Solution analysis technique

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