Microstructural Evolution of Molecular Crystals

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The research objective of this award is to developrobust numerical methods in coordination with experiments to predict the mechanical response of molecular crystal particles at the micron and submicron scales.In pharmaceutical and food industries,this type ofmaterialis subjected to mechanical milling during manufacturing to reduce particle size. During this processmechanical stresses produce structural changes in the crystal latticethatoften affect key properties of drug products, such as stability and dissolution rates.The theory and experiments proposed in this project will provide information about the interaction of crystalline defects with surfaces due to the high surface to volume ratio in microscopic particles and will be a step toward the integration of microscopic mechanisms in the numerical modeling of crystalline materials in general.The proposed research involves the following tasks, (1) Experimental approach to detect disorder in milled materials using physical and chemical analytical characterization techniques including spectroscopy, thermal, and surface methods to better understand and control defects and interactions (2) Mechanical testing (3) Numerical simulations of deformation of particles under mechanical loading. This project will make important contributions towardsthe understanding of the evolution of molecular crystals during food and drug processing. If successful, the proposed numerical and experimental effort will have an impact in the development of materials less sensitive to detrimental changes during milling processingas well as in the optimization of operational formulations and quality control in food and pharmaceutical industries.The results of this work will be integrated into the undergraduate and graduate curriculum in Engineering and Pharmaceutical Sciences at Purdue and therefore, will influence the formation of new generations of engineers and pharmaceutical scientistswith a multidisciplinary formation and with the ability to successfully work in collaborative programs.