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Interaction of Fluids with Nanomaterials: Insights from molecular simulation

Nick Quirke

Nick Quirke

Chair in Physical Chemistry,
Imperial College London, UK

Nick Quirke’s Computational Physical Chemistry Group is focused on the development and application of molecular simulation and theory to problems involving the physical chemistry of nanomaterials and their interactions with fluids. The Groups research is composed of two complementary components. The first is the establishment of new concepts and techniques in molecular simulation, in order to extend its applicability and enhance its capability to investigate equilibrium and non equilibrium phenomena occurring at surfaces and in nanopores. The second component of the research programme involves the application of these novel methods, together with collaborating groups at Imperial College and other academic, government and industrial laboratories, to problems in physical chemistry, materials science, and metrology. For example the study of transient and steady state fluid transport in confined geometries dominated by surface effects and gradients has required the development of novel computational methods and procedures. One application has been to nanoscale flows in pressure balances, another to the design of nanofluidic devices.

Many of the concepts and methodologies arising from Quirke’s ┬áresearch group have been adopted by other groups in academic and industrial laboratories. Examples include the molecular based isotherm analysis codes, as well as methods for characterising surface friction and for studying transient flows. Our work has led to improvements in the interpretation of experimental data for nanosystems and to new experimental challenges as novel predictions emerge from the model systems. We collaborate closely with experimental groups; performing experiments to confirm our theoretical predictions. We are currently working on understanding the way fluids interact with (wetting, flow) nanomaterials in the following areas:

  • Nanopores
  • Nanoparticles
  • Nanopatterned and nanostructured surfaces
  • Nanoporous materials

Speaking in the Sixth International Conference on Computational Nanoscience and Nanotechnology.

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