Engineering topics

Spencer, Benjamin

Publications and source records attributed to Spencer, Benjamin.

3 records

DOE OSTI2024

Predicting thermophysical properties of molten salts in the MgCl 2 -NaCl-KCl-LiCl system with a shell-model potential

Ternary eutectic salts composed of MgCl 2 , NaCl, and KCl, referred to as MNK salts, have recently emerged as promising candidates as high-temperature heat transfer fluids and thermal energy storage media. Here we performed classical molecular dynamics (MD) simulations to predict the densities, specific heat capacities, viscosities, and ionic self-diffusivities for MNK salts over a wide temperature range. The impact of LiCl additive on their thermophysical properties was also investigated. To capture the electronic polarization of Cl anions by neighboring cations, we developed a novel shell-model potential using the force-matching method and a dataset of ab initio calculated interatomic forces. Our extensive MD simulations predict structure and properties for pure salts and binary/ternary salt mixtures in the MgCl 2 -NaCl-KCl-LiCl system in overall good agreement with available experimental and theoretical data, which corroborates the accuracy and reliability of our developed potential.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Marmot V2

MARMOT is a robust numerical tool for mesoscale modeling of fuel performance developed under the NEAMS Fuels technical area to predict the coevolution of microstructure and properties in fuel and cladding materials. MARMOT accomplishes this using the phase field method coupled with finite strain mechanics and heat conduction. MARMOT is based on the open source Multiphysics Object-Oriented Simulation Environment (MOOSE) and solves the coupled partial differential equations defining the physics using the finite element method. MARMOT is being developed in order to facilitate the development of improved materials models for fuel performance, but it is also being developed as a powerful tool in and of itself for the simulation of mesoscale fuel performance.

Aagesen, LarryK.↗

DOE OSTI2022

Imposition of local boundary conditions in peridynamics without a fictitious layer and unphysical stress concentrations

Here, this study introduces a general approach for the imposition of local boundary conditions in non- ordinary state-based peridynamics (NOSB PD) to eliminate the displacement kinks near the boundary without a fictitious layer under quasi-static loading conditions. It identifies the underlying reason for the unphysical displacement kinks. Under an imposed linear displacement field, the NOSB PD equilibrium equation is not satisfied near the boundary due to the unsymmetric horizon of material points. However, the equilibrium equation derived by using the PD differential operator is satisfied at such material points. Therefore, the material body is divided into three regions to satisfy the equilibrium equations and to impose displacement and tractions boundary conditions. This approach does not deviate from the original NOSB PD; however, it provides a simple solution to eliminate the displacement kink near the boundary, which leads to unphysical stress concentrations. Its efficacy is demonstrated by considering elastic rectangular and square plates subjected to various types of boundary conditions leading to homogeneous as well as nonhomogeneous deformations. The creep response of a rectangular plate further proves the robustness of the present approach. Also, a quasi-static crack propagation from a pre-existing crack in a square plate under mode-I, mode-II and mixed-mode loading conditions demonstrates its capability for failure prediction based on the critical stretch criteria. Finally, its applicability for 3D analysis is demonstrated by considering a rectangular prism under applied stretch and normal stress.

42 ENGINEERING↗