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Modelling Crystal Growth for Crystal Habit Control and Rational Process Design (project 1)


Department of Chemistry

Manchester United Kingdom Computational Chemistry Inorganic Chemistry Physical Chemistry

About the Project

This project, based at The University of Manchester( UoM), is a collaboration between UoM and BASF, the world’s leading chemical company, that supports the development of advanced modelling capabilities for the prediction of crystal shape and morphology (habit), and the design of crystallization processes. Assuming an interdisciplinary and holistic approach it will bring together a team of modelling experts, analytical chemists, and process engineers to develop and validate methods that eventually will facilitate a complete in-silico workflow for crystal habit control as well as rational process design and scale up. To this end we will benefit from cutting-edge modelling expertise including the CrystalGrower software, infrastructure for analytics, and process technology as well as world-class expertise from academia and industry.

 Industrial R&D scientists based at BASF’s site in Ludwigshafen, the largest chemical “Verbund”site in Europe, will be closely involved in the programme, combining a real-world industrial experience with cutting-edge academic research. Each of the students will be advised by an internationally renowned professor and a BASF scientist. Moreover, students will be able to reach out to our world-class network of researchers allowing to build a deep and comprehensive understanding of their area of specialization.The Ph.D. programme will include an optional placement at BASF, Ludwigshafen, providing in-depth insight into industrial research.

 This PhD is concerned with the development of simulation tools for understanding the crystal growth at the nanoscale with particular emphasis on the role of additives and solvents on the functionality of the product. The student will develop the CrystalGrower growth code and interact with BASF scientists in order to address problems of specific interest across the BASF portfolio.

Academic background of candidates:

Applicants are expected to hold, or about to obtain, a minimum upper second class undergraduate degree (or equivalent) in Chemistry, Physics, Computer Science. A Masters degree in a relevant subject and/or experience in chemistry or computational computation is desirable. 

Contact for further Information:

Professor Michael W. Anderson

http://www.cnm.manchester.ac.uk/

https://crystalgrower.org/

https://www.basf.com/gb/en.html


Funding Notes

This is a 4 year PhD studentship funded by BASF, covering fees and stipend (£15,285 in 2020-21)
Open to UK/EU applicants only.
The start date is 1st July 2021.

References

Predicting crystal growth via a unified kinetic three-dimensional partition model
Michael W. Anderson et al. Nature, 2017, 544, 456-459
CrystalGrower: a generic computer program for Monte Carlo modelling of crystal growth
Adam R. Hill et al. Chemical Science, 2021, 12, 1126–1146

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