Predicting crystal growth via a unified kinetic 3-D partition model
Authors: Michael W. Anderson, James T. Gebbie-Rayet, Adam R. Hill, Nani Farida, Martin P. Attfield, Pablo Cubillas, Vadislav A. Blatov, Davide M. Proserpio, Duncan Akporiaye, Bjornar Arstad, Julian D. Gale
Publication Date: 27 April, 2017
Department of: Chemistry
New chapter in the story of crystals
Understanding and predicting the course of crystal growth is fundamental to the control of functionality in modern materials. Despite investigations for over one hundred years it is only recently that the molecular intricacies of these processes have been revealed by scanning probe microscopies. In order to bring some order and understanding to this vast amount of new information requires new rules to be developed and tested. To date, because of the complexity and variety of different crystal systems, this has relied on developing models that are usually constrained to one system only. Such work is painstakingly slow and will not be able to achieve the wide scope of understanding in order to create a unified model across crystal types and crystal structures.
Now, researchers at the University of Manchester, together with collaborators in Russia, Italy, Norway and Australia have developed a new approach to understand and, in theory, predict the growth of crystals, including the incorporation of defect structures, by simultaneous molecular-scale simulation of crystal habit and surface topology using a unified kinetic 3-D partition model. The researchers show that they can predict the crystal growth of a diverse set of crystal types including zeolites, metal-organic frameworks, calcite, urea and L-cystine. This work will lead to the control of functional materials that are used in healthcare, the energy sector and environmental protection.
- The new computer code allows researchers to simulate the crystal shape and surface topology at the nanoscale for any crystal system
- Complex crystals such as zeolites and metal organic frameworks, important for catalytic transformations and gas storage to alleviate greenhouse gases, are readily treated
- The model can be used to predict changes in the course of crystal growth in response to changes in synthesis conditions, which can lead to control of the functional properties