Final Technical Report

Knio, Omar M

关键词: Bayesian inference of continuum properties;    Uncertainty propagation in MD systems under equilibrium conditions;    UQ methodology in complex MD systems under non-equilibrium conditions;    binary Ni/Al system at high temperature;    mixing theory;    quantitative estimates of mixing rates and of atomic diffusivities;    isothermal-isobaric MD simulations of TIP4P (fourpoint) water;    and then extended the formalism to transient simulations of concentration driven flow in silica nanopores;    silica pore model connecting two reservoirs containing a solution of sodium and chloride ions in water;    ad hoc concentration control algorithm developed and implemented to simulate a concentration driven counter flow of ions through the pore;    with the ionic flux being the main observable extracted from the MD system;   

DOI  :  10.2172/1059396
RP-ID  :  DOE-Johns Hopkins-SC0002506
PID  :  OSTI ID: 1059396

美国|英语

来源: SciTech Connect

【 摘 要 】

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.