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Uncertainty Quantification at the Molecular–Continuum Model Interface

IBM Research UK, Hartree Centre, Warrington WA4 4AD, UK
STFC Darebury Laboratory, Warrington WA4 4AD, UK
Author to whom correspondence should be addressed.
This paper is an extended version of our paper published in Proceedings of the 5th Micro and Nano Flows Conference, Milan, Italy, 11–14 September 2016.
Academic Editors: Fabio Inzoli and Riccardo Mereu
Fluids 2017, 2(1), 12;
Received: 30 January 2017 / Revised: 13 March 2017 / Accepted: 17 March 2017 / Published: 21 March 2017
(This article belongs to the Special Issue MNF 2016 Special Issue—Micro/Nanofluids)
Non-equilibrium molecular dynamics simulations are widely employed to study transport fluid properties. Observables measured at the atomistic level can serve as inputs for continuum calculations, allowing for improved analysis of phenomena involving multiple scales. In hybrid modelling, uncertainties present in the information transferred across scales can have a significant impact on the final predictions. This work shows the influence of force-field variability on molecular measurements of the shear viscosity of water. In addition, the uncertainty propagation is demonstrated by quantifying the sensitivity of continuum velocity distribution to the particle-based calculations. The uncertainty is modelled with polynomial chaos expansion using a non-intrusive spectral projection strategy. The analysis confirms that low-order polynomial basis are sufficient to calculate the dispersion of observables. View Full-Text
Keywords: molecular dynamics; uncertainty quantification; polynomial chaos molecular dynamics; uncertainty quantification; polynomial chaos
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Zimoń, M.J.; Sawko, R.; Emerson, D.R.; Thompson, C. Uncertainty Quantification at the Molecular–Continuum Model Interface . Fluids 2017, 2, 12.

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