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Fluids 2017, 2(1), 12; doi:10.3390/fluids2010012

Uncertainty Quantification at the Molecular–Continuum Model Interface

1
IBM Research UK, Hartree Centre, Warrington WA4 4AD, UK
2
STFC Darebury Laboratory, Warrington WA4 4AD, UK
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.
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Author to whom correspondence should be addressed.
Academic Editors: Fabio Inzoli and Riccardo Mereu
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)
View Full-Text   |   Download PDF [1360 KB, uploaded 21 March 2017]   |  

Abstract

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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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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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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