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Dr Mark Sims

Senior Lecturer

Department: Applied Sciences

Mark Sims

Mark Sims is a Senior Lecturer in Computational Chemistry in the Department of Applied Sciences.

He graduated with an MChem degree from the University of York in 2011, where he also obtained his PhD. He was appointed a Postdoctoral Research Associate with the groups of Dr. John Moore and Prof. John Goodby in 2015, working on combining experimental and computational studies of ordered systems, primarily dye-doped liquid crystals, in order to develop design methods to aid in identifying synthetic targets. In 2017 he was appointed to his current role at Northumbria University.

Campus Address

NB138, Northumberland Building
Northumbria University
Newcastle upon Tyne
NE1 8ST

Research Themes and Scholarly Interests

My research primarily focusses on understanding self-assembly processes in ordered materials, and rationalising experimental trends in ordered systems using computational methods. A recent project has yielded novel insights into the structure of ferroelectric liquid crystals, specifically in the nature of the structural change at the SmC - SmA phase transition.

Additional research has also involved calculations to rationalise trends in reaction kinetics of novel bioorthogonal reagents in collaboration with Dr Valery Kozhevnikov, and calculating binding properties of ligands designed for actinide extraction in collaboration with Dr Frank Lewis.

See "Key Publications" below for further details.

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Key Publications

  • Please visit the Pure Research Information Portal for further information
  • An insight into de Vries behaviour of smectic liquid crystals from atomistic molecular dynamics simulations, Poll, K., Sims, M. 7 Oct 2020, In: Journal of Materials Chemistry C
  • Exploring the Subtle Effect of Aliphatic Ring Size on Minor Actinide Extraction Properties and Metal Ion Speciation in Bis‐1,2,4‐Triazine Ligands, Zaytsev, A., Bulmer, R., Kozhevnikov, V., Sims, M., Modolo, G., Wilden, A., Waddell, P., Geist, A., Panak, P., Wessling, P., Lewis, F. 7 Jan 2020, In: Chemistry - A European Journal
  • Considerations in the determination of orientational order parameters from X-ray scattering experiments, Sims, M., Abbott, L., Richardson, R., Goodby, J., Moore, J. 2 Jan 2019, In: Liquid Crystals
  • Iridium(iii) complexes of 1,2,4-triazines as potential bioorthogonal reagents: metal coordination facilitates luminogenic reaction with strained cyclooctynes, Kozhevnikov, V., Deary, M., Mantso, T., Panayiotidis, M., Sims, M. 11 Dec 2019, In: Chemical Communications
  • Shape segregation in molecular organisation: a combined X-ray scattering and molecular dynamics study of smectic liquid crystals, Sims, M., Abbott, L., Goodby, J., Moore, J. 14 Oct 2019, In: Soft Matter
  • Guest–host systems containing anthraquinone dyes with multiple visible transitions giving positive and negative dichroic order parameters: an assessment of principal molecular axes and computational methods, Sims, M., Mandle, R., Goodby, J., Moore, J. 21 Oct 2017, In: Liquid Crystals
  • Photoswitching of Dihydroazulene Derivatives in Liquid-Crystalline Host Systems, Petersen, A., Jevric, M., Mandle, R., Sims, M., Moore, J., Cowling, S., Goodby, J., Nielsen, M. 11 Apr 2017, In: Chemistry - A European Journal
  • Principal molecular axis and transition dipole moment orientations in liquid crystal systems: An assessment based on studies of guest anthraquinone dyes in a nematic host, Sims, M., Abbott, L., Cowling, S., Goodby, J., Moore, J. 2017, In: Physical Chemistry Chemical Physics
  • Dyes as guests in ordered systems: current understanding and future directions, Sims, M. 7 Dec 2016, In: Liquid Crystals
  • Experimental and molecular dynamics studies of anthraquinone dyes in a nematic liquid-crystal host: A rationale for observed alignment trends, Sims, M., Abbott, L., Cowling, S., Goodby, J., Moore, J. 2016, In: Physical Chemistry Chemical Physics

PGR Supervision

Kristian Poll Simulation of Advanced Materials with Atomic Resolution: Atomistic Modelling of Smectic Liquid Crystal Mesophases Start Date: 01/10/2018


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