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Automated Variance-Based Sensitivity Analysis of a Heterogeneous Atomistic-Continuum System

Bronik, K; Roa, WM; Vassaux, M; Edeling, W; Coveney, P; (2022) Automated Variance-Based Sensitivity Analysis of a Heterogeneous Atomistic-Continuum System. In: Groen, D and DeMulatier, C and Paszynski, M and Krzhizhanovskaya, VV and Dongarra, JJ and Sloot, PMA, (eds.) Proceedings of the 22nd International Conference: Computational Science – ICCS 2022. (pp. pp. 762-766). Springer Nature Green open access

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Abstract

A fully automated computational tool for the study of the uncertainty in a mathematical-computational model of a heterogeneous multi-scale atomistic-continuum coupling system is implemented and tested in this project. This tool can facilitate quantitative assessments of the model’s overall uncertainty for a given specific range of variables. The computational approach here is based on the polynomial chaos expansion using projection variance, a pseudo-spectral method. It also supports regression variance, a point collocation method with nested quadrature point where the random sampling method takes a dictionary of the names of the parameters which are manually defined to vary with corresponding distributions. The tool in conjunction with an existing platform for verification, validation, and uncertainty quantification offers a scientific simulation environment and data processing workflows that enables the execution of simulation and analysis tasks on a cluster or supercomputing platform with remote submission capabilities.

Type: Proceedings paper
Title: Automated Variance-Based Sensitivity Analysis of a Heterogeneous Atomistic-Continuum System
Event: 22nd International Conference: Computational Science – ICCS 2022
Dates: 21st-23rd June 2022
ISBN-13: 978-3-031-08759-2
Open access status: An open access version is available from UCL Discovery
DOI: 10.1007/978-3-031-08760-8_62
Publisher version: https://doi.org/10.1007/978-3-031-08760-8_62
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher's terms and conditions.
Keywords: Heterogeneous multi-scale model, Sensitivity analysis, Computational science, Atomistic and continuum coupling, Molecular dynamics simulation, Finite element method, Coupling simulation, High performance computing
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10179541
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