Calibration of a Materials Informatics Database for Prediction of Mechanically Activated Amorphization in Small Molecule Organic Solids and Sample Porosity Corrections of MDSC Thermal Conductivity Measurements
School of Pharmacy
Disordering, Solid State, Model, Milling, Potential, Pharmaceutical
The objective of this project was to investigate mechanically induced solid state disordering in pharmaceutical small molecule organic crystalline materials. The central hypothesis tested here is that certain fundamental material properties may dictate the potential that a crystalline material has to become completely transformed to its amorphous state by the application of high shear mechanical energy. To test this hypothesis, fundamental materials properties of 23 prospective model compounds, including thermal properties, mechanical properties and structural properties were determined experimentally or obtained from literature. As a part of this project, a porosity correction model using a standard modulated differential scanning calorimeter was developed for the measurement of the thermal conductivities of pharmaceutical small molecule organic solids. Logistic regression analysis method was applied to identify those critical materials properties that contribute to the amorphization propensity. The optimum model required only two variables, glass transition temperature and molar volume, to achieve 100% accuracy of classification.
Lin, Y. (2008). Calibration of a Materials Informatics Database for Prediction of Mechanically Activated Amorphization in Small Molecule Organic Solids and Sample Porosity Corrections of MDSC Thermal Conductivity Measurements (Master's thesis, Duquesne University). Retrieved from https://dsc.duq.edu/etd/1578