Modelling Impurity-Mediated Crystal Growth and Recent Deveopments in ADDICT3
tool that predicts relative growth rates and crystal morphology of solution-grown faceted crystals [5].
into ADDICT (Advanced Design and Development of Industrial Crystallization Technology), an engineering
in the literature for validation. Once we have established effective models, we will look to incorporate them
considered in the context of KMC simulations for model development, and compared to experimental values
the growth-inhibiting effect of impurities, such as step pinning and spiral pinning. These mechanisms are
for desolvation and attachment/detachment works. Various mechanisms have been proposed to explain
centrosymmetric organic crystal growth. Rare event rates are determined as functions of energetic barriers
for growth inhibition. We employ Kinetic Monte Carlo (KMC) methods to simulate the time evolution of
ne to examine experimentally in real time. Thus, we use simulations to study the proposed mechanisms
Impurities affect growth kinetics at the scale of kink attachment and detachment events, which are too
and hence affect crystal morphology and size.
process and to develop theoretical models for the mechanisms by which impurities influence crystal growth
The goal of this project is to investigate the effect of impurities or `imposter molecules' on the crystal growth
are more representative of realistic conditions. One such non-ideality involves the presence of impurities.
equal surfaces). There is interest in studying crystal systems in which non-idealities are introduced, as these
systems i.e., Kossel crystals with a single centrosymmetric growth unit (simple cubic single molecules with
mechanistic modelling of crystallization. Crystallization of organic molecules is well understood for ideal
Given the ubiquity of crystal growth in industrial processes, there is substantial demand for predictive and
such as OLEDs [3] and for altering the impact sensitivity of energetic materials such as RDX and HMX [4].
crystallization is desirable for varying electrical and optical properties in the field of electronic materials
importance for developing catalysts with tailored surfaces to maximize active sites [2]. Furthermore, tuning
to selectively formulate specific crystal habits for optimal bioperformance [1]. Crystal engineering is also of
a structured solid state. Pharmaceutical companies often crystallize APIs in the form of organic molecules
Crystallization is commonly used in industrial processes to convert solute molecules dissolved in solvent to