The development of efficient, robust, and inexpensive processes for manufacturing of either pharmaceutical drug to support healthcare or renewable fuels to support energy demands requires molecules-to-system level understanding of material interactions and performances. There is a need for advanced theoretical models, simulation schemes and experimental tools that can synthesize and translate knowledge across different length and time scales to expedite the process of discovery of novel materials and systems. Therefore, the central research theme of MaSEL is to develop the state-of-the-art theoretical models, computational and experimental tools for discovery and design of - i) Crystalline Pharmaceutical Materials, and ii) Artificial Photosynthetic Systems. The figure on right shows the underlying approach of our group to solve varieties of complex problems of great technological importance.
The rapid changes in the global climate during the last century have been widely attributed to the anthropogenic emissions of carbon dioxide produced by combustion of fossil-based fuels. Today, the atmospheric concentration of CO2 is increasing at a rate of ~1.8 ppm per year, and this rate is expected to increase unless efforts are made to reduce the consumption of fossil energy fuels and to develop means for producing carbon-based fuels sustainably. One means for achieving the latter goal is artificial photosynthesis – a process in which solar radiation is used to drive the reduction of CO2 to fuels (or N2 to fertilizers). In an artificial photosynthetic system one or more light-absorbers are used to provide photo-generated electrons and holes for the photo/electrocatalytic reduction of carbon dioxide (or nitrogen) and water to a fuel (or fertilizers), which is physically separated from the oxygen produced as a byproduct of water-splitting using an ion-conducting membrane. The overall efficiency with which such a system produces fuel depends on the identification, evaluation, and optimization of the components and system configuration. Therefore, this research program is directed towards fundamental understanding of processes such as light absorption and electron-hole transport in light absorbers, species and fuel transport in electrolyte and membrane, and reaction mechanisms of catalysts. The research targets here are to i) identify materials and properties of light absorbers, catalysts, electrolyte, and membrane, ii) identify reaction mechanisms for CO2 and N2 reduction, and iii) integrate, design and build prototypes of artificial photosynthetic systems.
Discovery & Growth of Crystalline Materials
The major efforts in pharmaceutical manufacturing go towards identification of stable polymorphs of active pharmaceutical ingredients (APIs )and corresponding crystallization conditions. The time and money required in this process is usually of the order of 10 years and billions of dollars, respectively. Consequently, many people have to suffer as the drugs are either unavailable for longer period of time or they are too expensive. This problem is due to lack of understanding on how molecules pack themselves into a crystal structure (or polymorph) and grow under different crystallization conditions. Growing crystals of desired polymorphs, morphologies, and other physical properties are of interest to varieties of applications including pharmaceutical and energy materials. Therefore, our research plan is to extend and develop various experimental and modeling tools for reliable prediction and controlled synthesis of crystalline materials of desired properties.