Quantifying Prediction Fidelity in Multiscale Multiphysics Simulations (Final Technical Report)
- Johns Hopkins Univ., Baltimore, MD (United States); Johns Hopkins University
This is a collaborative proposal that aims to establish theoretical foundations and computational tools that enable uncertainty quantification (UQ) in tightly coupled atomistic-to-continuum multiscale simulations. The program emphasizes the following three research thrusts: 1. UQ and its propagation in atomistic simulations, whether through intrusive or nonintrusive approaches; 2. Extraction of macroscale observables from atomistic simulations and propagation across scales; and 3. Uncertainty quantification and propagation in continuum simulations for macroscale properties tightly coupled with instantaneous states of the atomistic systems. Thus, the project offers to enable the use of multiscale multiphysics simulations as predictive design tools for complex systems.
- Research Organization:
- Johns Hopkins Univ., Baltimore, MD (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
- DOE Contract Number:
- SC0002506
- OSTI ID:
- 1059396
- Report Number(s):
- DOE-Johns-Hopkins--SC0002506
- Country of Publication:
- United States
- Language:
- English
Similar Records
Final Report: Quantifying Prediction Fidelity in Multiscale Multiphysics Simulations
Uncertainty quantification in multiscale simulation of woven fiber composites
Related Subjects
42 ENGINEERING
74 ATOMIC AND MOLECULAR PHYSICS
97 MATHEMATICS AND COMPUTING
Bayesian inference of continuum properties
UQ methodology in complex MD systems under non-equilibrium conditions
Uncertainty propagation in MD systems under equilibrium conditions
ad hoc concentration control algorithm developed and implemented to simulate a concentration driven counter flow of ions through the pore
binary Ni/Al system at high temperature
isothermal-isobaric MD simulations of TIP4P (fourpoint) water, and then extended the formalism to transient simulations of concentration driven flow in silica nanopores
mixing theory
quantitative estimates of mixing rates and of atomic diffusivities
silica pore model connecting two reservoirs containing a solution of sodium and chloride ions in water
with the ionic flux being the main observable extracted from the MD system