Multiscale Modeling and Mechanistic Analysis of Crystallization and Particulate Processes

Crystallization is a critical separation and solid-form control step in pharmaceutical and materials manufacturing, yet the mechanisms to understand molecular interactions, nucleation, growth, and particle evolution remain incompletely understood. Key knowledge gaps persist in explaining how solvation dynamics trigger antisolvent crystallization and oiling-out, how reaction kinetics govern the structural evolution of metal- and covalent-organic frameworks (MOFs and COFs) under dynamic conditions, and how particle breakage can be modeled efficiently for process design. Here, molecular dynamics simulations, microkinetic modeling, and population balance modeling are used to investigate crystallization phenomena across molecular, mesoscale, and continuum scales. We observed that antisolvent crystallization and oiling-out are governed by disruption of hydration shells and solvent reorganization; that local structural evolution in bimetallic MOFs can be resolved through extended X-ray absorption fine structure (EXAFS); and nucleation and growth of MOF thin films can be resolved with in situ grazing incidence wide-angle X-ray scattering (GIWAXS) coupled with mechanistic modeling; and that continuum-scale crystal size distribution and breakage behavior can be predicted using extent-based and analytical population balance formulations. Importantly, this work demonstrates how mechanistic understanding obtained at different scales can provide predictive insight for the rational design and control of crystallization and particulate processes in pharmaceutical and advanced materials systems.

Author dc:creator

• Prem Kumar Reddy Podupu (24400136)

• Engineering, Chemical
• Engineering, Materials Science
• Chemistry, Pharmaceutical

Statement dc:rights

• In Copyright
• Open Access after 2028-05-01

DOI dc:identifier

https://doi.org/10.25417/uic.32995184.v1

OAI identifier oai:identifier

oai:figshare.com:article/32995184