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Samuel Niblett

College positions:
Research Fellow
Yusuf Hamied Department of Chemistry
Contact details:

Dr Samuel Niblett

Dr Sam Niblett is a member of the Chemistry Department, in the group of Professor Dame Clare Grey. He uses computer simulations to study the reactivity and dynamics of molecules and ions in complex liquids used for energy storage applications, such as batteries and supercapacitors.

Specifically, Dr Niblett is interested in ionic transport and reactivity in organic electrolyte mixtures: How do these processes limit the efficiency and lifetime of a battery, how do they depend on the molecular properties of particular ions and solvent compositions, and how are they influenced by typical battery additives or contaminants? In collaboration with experiments from the Grey group and theoretical colleagues in the Chemistry and Engineering departments, he is studying typical electrolyte formulations for conventional lithium-ion batteries, novel sodium-ion systems, and next-generation lithium-air batteries.

Simulations provide invaluable evidence to complement experimental studies of these materials, due to their high spatio-temporal resolution and the wealth of information they provide. However, the incredible complexity of the equations governing the motion of liquid particles has traditionally limited simulation studies to simple models and small scales. Recently, advances in machine learning technology allow these equations to be simplified. Dr Niblett uses innovative combinations of machine-learned forcefields and sophisticated accelerated simulation methods to make some of the first large-scale studies of reactivity in battery materials.

Dr Niblett completed his undergraduate and PhD degrees at St Catharine’s College, Cambridge, the latter under the supervision of Professor David Wales. He studied the dynamics of supercooled liquids and glass formers, analysing their potential energy landscapes to understand crucial similarities and differences between different classes of liquid. He then spent three years at the University of California in Berkeley, working with Professor David Limmer to simulate and understand reactions at structural interfaces and in atmospheric water droplets, before returning to Cambridge.

Select publications

  • Learning intermolecular forces at liquid-vapor interfaces, S. Niblett, M. Galib and D. T. Limmer, J. Chem. Phys. 155, 164101 (2021)
  • Ion Dissociation Dynamics in an Aqueous Premelting Layer, S. Niblett and D. T. Limmer, J. Phys. Chem. B 125, 2174 (2021)
  • Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization, A. Banerjee, D. Jasrasaria, S. Niblett and D. J. Wales, J. Phys. Chem. A 125, 3776 (2021)
  • Effects of random pinning on the potential energy landscape of a supercooled liquid, S. Niblett, V. K. de Souza, R. L. Jack and D. J. Wales, J. Chem. Phys. 149, 114503 (2018)
  • Pathways for diffusion in the potential energy landscape of the network glass former SiO2, S. Niblett, M. Biedermann, V. K. de Souza and D. J. Wales, J. Chem. Phys. 147, 152726 (2017)
  • Optimal Alignment of Structures for Finite and Periodic Systems, M. G. Griffiths, S. Niblett and D. J. Wales, J. Chem. Theor. Comput. 13, 4914 (2017)
  • Defining and Quantifying Frustration in the Energy Landscape: Applications to Atomic and Molecular Clusters, Biomolecules, Jammed and Glassy Systems, V. K. de Souza, J. Stevenson, S. Niblett, J. D. Farrell and D. J. Wales, J. Chem. Phys. 146, 124103 (2017)
  • Dynamics of a Molecular Glass Former: Energy Landscapes for Diffusion in Ortho-Terphenyl, S. Niblett, V. K. de Souza and D. J. Wales, J. Chem. Phys. 145, 024505 (2016)

Select awards

  • Cambridge Philosophical Society Research Studentship, 2018
  • Winner of the Norrish Prizes in Physical Chemistry and Theoretical Chemistry Research, 2014
  • Winner of the Alan Battersby Prize for Chemistry, 2014