Paper Number
AR4                         My Program 

Session
Applied Rheology for Industrial Applications

Title
Multiscale modeling, imaging, and rheology to understand crystallization pathways for resveratrol

Presentation Date and Time
October 20, 2025 (Monday) 10:50

Track / Room
Track 4 / Peralta + Lamy

Authors (Click on name to view author profile)

  1. Rao, Rekha R. (Sandia National Laboratories)
  2. Roberts, Christine C. (Sandia National Laboratories)
  3. Janicki, Tesia (Sandia National Laboratories, Autonomous Sensing & Perception Ops)
  4. Cleaves, Helen (Sandia National Laboratories, Thermal Sciences & Engineering)
  5. Kennelly, Tyler R. (Sandia National Laboratories)
  6. Rodgers, Theron (Sandia National Laboratories, Computational Material Science)
  7. Neal, Monika (Purdue University, Chemical Engineering)
  8. Nagy, Zoltan (Purdue University, Chemical Engineering)

Author and Affiliation Lines (in printed abstract book)
Rekha R. Rao1, Christine C. Roberts1, Tesia Janicki1, Helen Cleaves1, Tyler R. Kennelly1, Theron Rodgers1, Monika Neal2 and Zoltan Nagy2
1Sandia National Laboratories, Albuquerque, NM 87123; 2Chemical Engineering, Purdue University, West Lafayette, IN 47907

Speaker / Presenter 
Rao, Rekha R.

Keywords
computational methods; advanced manufacturing; production

Text of Abstract
Crystallization of organic molecules from solution, though critical to applications from consumer projects to pharmaceutical production, is still a trial-and-error process where the morphology of the product is unknown until significant laboratory testing is carried out as a function of processing variables such as temperature, temperature ramp, concentration, and seeding. While classical crystallization proceeds via nucleation-and-growth in simple systems, more complicated molecular crystallization may follow a number of nonclassical transition pathways with more complex intermediate structures such as aggregated nanoparticles or mesocrystals. In this paper, we discuss multiscale models and experiments to understand solution recrystallization of resveratrol (3,5,4’-trihydroxy-trans-stilbene), a molecule with pharmaceutical interest due to its antioxidant and antimicrobial properties. We examine complex crystal growth and surface kinetics in resveratrol with a number of computational and experimental methods. Computationally, we will first introduce (1) a coarse-graining approach for resveratrol to implement crystal growth models in on-lattice kinetic Monte Carlo and (2) associated software development in the Stochastic Parallel PARticle Kinetic Simulator (SPPARKS) package. We also present a computational fluid dynamics model of a crystallizer coupled to a population balance equation to predict crystal size distribution as a function of time and space. Finally, single crystal studies of resveratrol growth are studied using microscopy and image processing while bulk crystallization is studied with light scattering and rheology. SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525.