Publications

Abstract not provided.

This document summarizes research performed under the SNL LDRD entitled - Computational Mechanics for Geosystems Management to Support the Energy and Natural Resources Mission. The main accomplishment was development of a foundational SNL capability for computational thermal, chemical, fluid, and solid mechanics analysis of geosystems. The code was developed within the SNL Sierra software system. This report summarizes the capabilities of the simulation code and the supporting research and development conducted under this LDRD. The main goal of this project was the development of a foundational capability for coupled thermal, hydrological, mechanical, chemical (THMC) simulation of heterogeneous geosystems utilizing massively parallel processing. To solve these complex issues, this project integrated research in numerical mathematics and algorithms for chemically reactive multiphase systems with computer science research in adaptive coupled solution control and framework architecture. This report summarizes and demonstrates the capabilities that were developed together with the supporting research underlying the models. Key accomplishments are: (1) General capability for modeling nonisothermal, multiphase, multicomponent flow in heterogeneous porous geologic materials; (2) General capability to model multiphase reactive transport of species in heterogeneous porous media; (3) Constitutive models for describing real, general geomaterials under multiphase conditions utilizing laboratory data; (4) General capability to couple nonisothermal reactive flow with geomechanics (THMC); (5) Phase behavior thermodynamics for the CO2-H2O-NaCl system. General implementation enables modeling of other fluid mixtures. Adaptive look-up tables enable thermodynamic capability to other simulators; (6) Capability for statistical modeling of heterogeneity in geologic materials; and (7) Simulator utilizes unstructured grids on parallel processing computers.

Projection of molten salt performance in thermal storage systems, whether based on sensible heat or latent heat, is highly dependent on the predictions of thermophysical properties. In the absence of experimental data, heat transfer properties rely on theoretical estimations. This work focuses on thermodynamic predictions of mixture properties for molten salts supportive of ongoing advanced heat transfer fluid research at the Sandia National Laboratories. Thus far, the candidate mixtures studied experimentally and theoretically at Sandia are made up of either ternary or quaternary nitrate and mixed nitrate/nitrite salts of various compositions. Experimentally, mixture properties such as melting points and heat of fusion are obtained by thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC). Classical thermodynamics are applied to resolve phase transitions of molten salt mixtures as well as mixture properties. The Wilson equation, developed originally for organic mixtures, is used to study phase boundaries of molten salts in this work. Molecular thermodynamics (MD), where atomistic simulation forms the basis for constructing the equation of state, are conducted where our fundamental understanding and experimental knowledge are lacking.