Crystal shapes and crystallization in continuum modeling

Modeling and control of crystal shape in continuous protein crystallization

In this work, a continuous crystallization process with a fines trap is modeled in an effort to produce tetragonal hen-egg-white (HEW) lysozyme crystals with a desired shape distribution. The crystal shape of tetragonal lysozyme crystals is defined by the aspect ratio of the crystal heights in the direction of the (110) and (101) faces. A kinetic Monte Carlo (kMC) simulation is used to model th...

Continuum theory of polymer crystallization.

We present a kinetic model of crystal growth of polymers of finite molecular weight. Experiments help to classify polymer crystallization broadly into two kinetic regimes. One is observed in melts or in high molar mass polymer solutions and is dominated by nucleation control with G approximately exp(1/TDeltaT), where G is the growth rate and DeltaT is the supercooling. The other is observed in ...

Modeling and Control of Protein Crystal Shape and Size in Batch Crystallization

In this work, the modeling and control of a batch crystallization process used to produce tetragonal hen egg white lysozyme crystals are studied. Two processes are considered, crystal nucleation and growth. Crystal nucleation rates are obtained from previous experiments. The growth of each crystal progresses via kinetic Monte Carlo simulations comprising of adsorption, desorption, and migration...

Multiscale, Multidomain Modeling and Parallel Computation: Application to Crystal Shape Evolution in Crystallization

We focus on the development of a parallelized multiscale, multidomain modeling scheme that directly reduces computation time requirements without compromising the accuracy of established chemical models. Specifically, creating a parallel computation program from a sequential one consists of three steps: (1) decomposition of the original problem into tasks or domains, (2) assignment of tasks to ...

Phenacetin Crystallization: Cooling Regimes and Crystal Morphology