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components for the MuMMI software release

The Department of Energy and the National Cancer Institute have developed new software for conducting multi-scale simulations of complex systems. This software, called the Multiscale Machine-Learned Modeling Infrastructure (MuMMI), couples simulations on three spatial scales to study slow, large-scale reorganizations of biomolecular systems with the speed of continuum and coarse-grained models while revealing selected interactions at full atomic precision. In these simulations, coarse-to-fine model conversions are used to spawn relevant fine-scale simulations along chosen order parameters, and fine-to-coarse feedback is used to iteratively improve the accuracy and multi-scale consistency of coarse-scale and continuum simulations. The complete MuMMI framework will be reviewed and released as open-source software by Lawrence Livermore National Laboratory. This review covers a subset of the MuMMI components that were developed exclusively at the Los Alamos National Laboratory.

Neale, Christopher↗

Repairing High γ’ Hot Section Gas Turbine Components Using Advanced Manufacturing

This article describes the ability to use laser-blown powder deposition to repair high γ' IN-100 superalloy gas turbine components. The influence of various process conditions on the ability to make crack-free IN-100 deposits over surrogate high γ' alloys was investigated to identify cracking mechanisms in the deposit and heat-affected zones (HAZs). The various crack formation mechanisms, such as solidification cracking and liquation cracking, were evaluated using multiscale characterization and numerical simulation. The cracking in the deposit region was predominantly solidification cracking, while those observed in the HAZ were liquation cracking. The results showed that controlling thermally induced residual stresses is the key to eliminating cracking, and the optimum preheat temperature was determined. In conclusion, the results were then contrasted with those in published literature and an approach to effectively repair hot section parts was presented.

36 MATERIALS SCIENCE↗

Dynamics and Control of a Disordered System in Space

In this paper, we present some ideas regarding the modeling, dynamics and control aspects of granular spacecraft. Granular spacecraft are complex multibody systems composed of a spatially disordered distribution of a large number of elements, for instance a cloud of N grains in orbit, with N greater than 10(exp 3). These grains can be large (Cubesat-size) or small (mm-size), and can be active, i.e., a fully equipped vehicle capable sensing their own position and attitude, and enabled with propulsion means, or entirely passive. The ultimate objective would be to study the behavior of the single grains and of large ensembles of grains in orbit and to identify ways to guide and control the shape of a cloud composed of these grains so that it can perform a useful function in space, for instance, as an element of an optical imaging system for astrophysical applications. This concept, in which the aperture does not need to be continuous and monolithic, would increase the aperture size several times compared to large NASA observatories such as ATLAST, allowing for a true Terrestrial Planet Imager that would be able to resolve exo-planet details and do meaningful spectroscopy on distant world. In the paper, we address the modeling and autonomous operation of a distributed assembly (the cloud) of large numbers of highly miniaturized space-borne elements (the grains). A multi-scale, multi-physics model is proposed of the dynamics of the cloud in orbit, as well as a control law for cloud shape maintenance, and preliminary simulation studies yield an estimate of the computational effort, indicating a scale factor of approximately N(exp 1.4) as a function of the number of grains. A granular spacecraft can be defined as a collection of a large number of space-borne elements (in the 1000s) designed and controlled such that a desirable collective behavior emerges, either from the interactions among neighboring grains, and/or between the grains and the environment. In this paper, each grain is considered to be a highly miniaturized spacecraft which has limited size and mass, hence it has limited actuation, limited propulsive capability, limited power, limited sensing, limited communication, limited computational resources, limited range of motion, limited lifetime, and may be expendable. The modeling and dynamics of clouds of vehicles is more challenging than with conventional vehicles because we are faced with a probabilistic vehicle composed of a large number of physically disconnected vehicles. First, different scales of motion occur simultaneously in a cloud: translations and rotations of the cloud as a whole (macro-dynamics), relative rotation and translation of one cloud member with respect to another (meso-dynamics), and individual cloud member dynamics (micro-dynamics). Second, the control design needs to be tolerant of the system complexity, of the system architecture (centralized vs. decentralized large scale system control) as well as robust to un-modeled dynamics and noise sources. Figure 1, top left, shows the kinematic parameters of a 1000 element cloud in orbit. The motion of the system is described with respect to a local vertical-local horizontal (LV-LH) orbiting reference frame (x,y,z)=F(sub ORF) of origin O(sub ORF) which rotates with mean motion omega and orbital semi-major axis R(sub 0). The orbital geometry at the initial time is defined in terms of its six orbital elements, and the orbital dynamics equation for point O(sub ORF) is propagated forward in time under the influence of the gravitational field of the primary and other external perturbations, described below. The origin of this frame coincides with the initial position of the center of mass of the system, and the coordinate axes are z along the local vertical, x toward the flight direction, and y in the orbit normal direction. The assumptions we used to model the dynamics are as follows: 1) The inertial frame is fixed at Earth's center. 2) The orbiting Frame ORF follows Keplerian orbit. 3) the cloud system dynamics is referred to ORF. 4) the attitude of each grain uses the principal body frame as body fixed frame. 5) the atmosphere is assumed to be rigidly rotating with the Earth. Regarding the grains forming the cloud: 1) each grain is modeled as a rigid body; 2) a simple attitude estimator provides attitude estimates, 3) a simple guidance logic commands the position and attitude of each grain, 4) a simple local feedback controller based on PD control of local states is used to stabilize the attitude of the vehicle. Regarding the cloud: 1) the cloud as a whole is modeled as an equivalent rigid body in orbit, and 2) an associated graph establishes agent connectivity and enables coupling between modes of motion at the micro and macro scales; 3) a simple guidance and estimation logic is modeled to estimate and command the attitude of this equivalent rigid body; 4) a cloud shape maintenance controller is based on the dynamics of a stable virtual truss in the orbiting frame. Regarding the environmental perturbations acting on the cloud: 1) a non-spherical gravity field including JO (Earth's spherical field) zonal component, J2 (Earth's oblateness) and J3 zonal components is implemented; 2) atmospheric drag is modeled with an exponential model; 3) solar pressure is modeled assuming the Sun is inertially fixed; and 4) the Earth's magnetic field is model using an equivalent dipole model. The equations of motion are written in a referential system with respect to the origin of the orbiting frame and the state is propagated forward in time using an incremental predictor-corrector scheme. A representative cloud with varying number of grains is simulated to identify the limitations in computation time as the number of grains grows. We derive a control law to track a desired surface in the ORF (equivalently to maintain a reference cloud shape) by defining an error from a desired surface shape, and designing a control law that is exponentially stable and reduces the tracking error to zero. Figure 1 (top right) shows a comparison of various requirements for simulation of single spacecraft vs. granular spacecraft, indicating the high degree of complexity that needs to be taken into consideration. The ORF components of control force required by one of the grains is, for this particular case, in the micro-Newton range. However, no attempt has been made yet to reconfigure (or re-orient) the cloud configuration internally, for which forces in the milli-Newton level are expected, depending on the time required to do the reconfiguration. Figure 1, bottom, shows the computation time as a function of the number of grains, indicating an order N(exp 1.43) scaling on a 8 Gb, 1067 MHz RAM MacOSX computer with a 3.06 GHz Intel Core 2 Duo processor. With this metric, the same simulation for a system of N=1000 grains would take 5.4 hours, and 146 hours (i.e., 6 days) for a system with N=10,000 grains. Therefore, efficient ways to simulate this complex system, where not only the time scales of natural system dynamics, but also the sampling times of the Guidance, Navigation, and Control are included, remain to be explored. Additional details on the cloud modeling, dynamics, and control will be described in the paper.

simulation↗

Highly Resolved Mapping of NO 2 Vertical Column Densities From GeoTASO Measurements Over a Megacity and Industrial Area During the KORUS-AQ Campaign

The Korea–United States Air Quality (KORUS-AQ) campaign is a joint study between the United States National Aeronautics and Space Administration (NASA) and the South Korea National Institute of Environmental Research (NIER) to monitor megacity and transboundary air pollution around the Korean Peninsula using airborne and ground-based measurements. Here, tropospheric nitrogen dioxide (NO 2 ) slant column density (SCD) measurements were retrieved from Geostationary Trace and Aerosol Sensor Optimization (GeoTASO) L1B data during the KORUS-AQ campaign (2 May to 10 June 2016). The retrieved SCDs were converted to tropospheric vertical column densities using the air mass factor (AMF) obtained from a radiative transfer calculation with trace gas profiles and aerosol property inputs simulated with the Community Multiscale Air Quality (CMAQ) model and surface reflectance data obtained from the Moderate Resolution Imaging Spectroradiometer (MODIS). For the first time, we examine highly resolved (250 m × 250 m resolution) tropospheric NO 2 over the Seoul and Busan metropolitan regions and the industrial region of Anmyeon. We reveal that the maximum NO 2 vertical column densities (VCDs) were 4.94×10 16 and 1.46×10 17 molec. cm −2 at 09:00 and 15:00 LT over Seoul, respectively, 6.86×10 16 and 4.89×10 16 molec. cm −2 in the morning and afternoon over Busan, respectively, and 1.64×10 16 molec. cm −2 over Anmyeon. The VCDs retrieved from the GeoTASO airborne instrument were correlated with those obtained from the Ozone Monitoring Instrument (OMI) (r=0.48), NASA's Pandora Spectrometer System (r=0.91), and NO 2 mixing ratios obtained from in situ measurements (r=0.07 in the morning, r=0.26 in the afternoon over the Seoul, and r>0.56 over Busan). Based on our results, GeoTASO is useful for identifying NO 2 hotspots and their spatial distribution in highly populated cities and industrial areas.

Gyo-Hwang Choo↗

Oblique propagation and temperature effects on the resonant right-hand ion beam instability

The resonant right-hand instability (RHI) is often the dominant mode driven by reflected ions upstream of Earth’s quasi-parallel bow shock. In the tradition of Peter Gary, this paper further explores the right-hand instability using numerical solutions of the plasma dispersion relation and non-linear kinetic simulations, with parameters inspired by observations from NASA’s Magnetospheric Multiscale (MMS) mission. Agreement is found between the ion distributions in the particle-in-cell simulations and Magnetospheric Multiscale spacecraft data, which show the gyrophase bunching characteristic of the instability. The non-linear structures created by right-hand instability tend to be stronger when the plasma beta is lower. These structures have sizes of around 100 to 200 ion inertial lengths perpendicular to the magnetic field, presenting planet-sized disturbances to the magnetosphere. 2d and 3D hybrid particle-in-cell simulations show that modes with a range of propagation angles oblique to the magnetic field are excited, providing a ground to understand previous statistical studies of observed foreshock waves.

79 ASTRONOMY AND ASTROPHYSICS↗

Oblique Propagation and Temperature Effects on the Resonant Right-Hand Ion Beam Instability

The resonant right-hand instability (RHI) is often the dominant mode driven by reflected ions upstream of Earth’s quasi-parallel bow shock. In the tradition of Peter Gary, this paper further explores the right-hand instability using numerical solutions of the plasma dispersion relation and non-linear kinetic simulations, with parameters inspired by observations from NASA’s Magnetospheric Multiscale (MMS) mission. Agreement is found between the ion distributions in the particle-in-cell simulations and Magnetospheric Multiscale spacecraft data, which show the gyrophase bunching characteristic of the instability. The non-linear structures created by right-hand instability tend to be stronger when the plasma beta is lower. These structures have sizes of around 100 to 200 ion inertial lengths perpendicular to the magnetic field, presenting planet-sized disturbances to the magnetosphere. 2d and 3D hybrid particle-in-cell simulations show that modes with a range of propagation angles oblique to the magnetic field are excited, providing a ground to understand previous statistical studies of observed foreshock waves.

Ari Le↗

Ab Initio Quantum Information Processor Design with Single-Molecule Magnets: A Multiscale Modeling Approach (Final Report)

This final report summarizes the team's efforts to develop a multiscale modeling approach that ranges from different levels of ab-initio quantum chemistry simulations to effective models and time-dependent external control, and to use this approach to systematically design quantum information processors with TbPc 2 single-molecule magnets. The impact of the work is two-fold: (i) New quantum chemistry simulation techniques capable of treating complex, multiscale problems such as the TbPc 2 molecule were developed, and (ii) the prospects for building quantum processors based on single-molecule magnets coupled by superconducting transmission line resonators were analyzed. The outcomes of this project revealed that current technology is at the cusp of being able to realize the main components of such a processor, and they highlighted the need to achieve stronger molecule-resonator interactions to enhance the viability of this approach. The multiscale modeling techniques developed during this project are general and transferable to other molecules and will thus have a broad impact on the field of quantum chemistry. Methods for controlling and simulating many coupled qubits developed here will also impact other quantum information technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Multiscale investigation of the mechanism of biomass deconstruction in the dimethyl isosorbide/water Co-solvent pretreatment system

In the context of promoting a circular bioeconomy, the development of green and efficient lignocellulosic biomass pretreatment technologies so as to realize high value-added biomass utilization is of intense interest. We demonstrated the potential of the bio-based green solvent dimethyl isosorbide (DMI) for the fractionation of Eucalyptus biomass with excellent performance. Here, to investigate the mechanisms involved in biomass fractionation, microimaging and microspectroscopic techniques were employed together with molecular dynamics (MD) simulation and COSMO-RS quantum chemical calculations to derive multiscale information. Both the microstructure and regional chemistry of the cell wall vary significantly with the volume ratio of DMI/H 2 O. The strongest effects were found at DMI/H 2 O = 9:1 and showed visible cell wall tearing cracks and cell wall deformation and collapse as well as the lowest values of cell wall thickness and circularity. From the MD simulations, lignin exhibits collapsed-like structure in pure H 2 O with low solvent accessibility surface area (SASA) and radius of gyration (R g ). In contrast, lignin in DMI/H 2 O shows extended structure with high SASA and solvent interactions dominated by van der Waals forces, with maximal contact in the 9:1 (v/v) system. Further, the COSMO-RS calculated sigma (σ-) potential suggests the intermolecular interactions in DMI and DMI/H 2 O co-solvent are weak, leading to stronger interaction with lignin and correspondingly higher lignin dissolution. The radial distribution functions and σ-potential all show that again DMI/H 2 O at 9:1 is an optimal volume ratio for high lignin dissolution. Finally, this study provides a solvent-ratio dependent mechanism for the action of polar aprotic solvents in the deconstruction of biomass.

09 BIOMASS FUELS↗

HL-2A's ELM cycle simulations by integrating BOUT++'s drift MHD and transport code

A new integrating model has been developed to couple tokamak edge multiscale magnetohydrodynamic (MHD) events and transport simulations, such as edge-localized mode (ELM) cycles. As a proof of principle, we first start from a set of three-field two-fluid model equations, which includes the pressure, current, and vorticity. Here, the equations are separated into the slowly evolving part of the axisymmetric component by taking a time average of the axisymmetric component. The time-averaged fluxes, which are quadratic in fluctuating quantities, act as driven terms for the time-averaged axisymmetric quantities that determine the plasma transport, and therefore the large-scale evolution of the plasma profiles. Then the HL-2A's ELM cycles are simulated using the model. Good agreements of ELM size and pedestal recovery time have been achieved for the solutions obtained from the coupled simulation compared with experiment. For one ELM cycle simulation, the coupled code can achieve a speedup of a factor of up to 30 over standalone code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Multiscale mechanical design of the lightweight, stiff, and damage-tolerant cuttlebone: A computational study

Cuttlebone, the endoskeleton of cuttlefish, offers an intriguing biological structural model for designing low-density cellular ceramics with high stiffness and damage tolerance. Cuttlebone is highly porous (porosity ~93%) and lightweight (density less than 20% of seawater), constructed mainly by brittle aragonite (95 wt%), but capable of sustaining hydrostatic water pressures over 20 atmospheres and exhibits energy absorption capability under compression comparable to many metallic foams (~4.4 kJ/kg). Here, in this work, we computationally investigate how such remarkable mechanical efficiency is enabled by the multiscale structure of cuttlebone. Using the common cuttlefish, Sepia Officinalis, as a model system, we first conducted high-resolution synchrotron micro-computed tomography (µ-CT) and quantified the cuttlebone's multiscale geometry, including the 3D asymmetric shape of individual walls, the wall assembly patterns, and the long-range structural gradient of walls across the entire cuttlebone (ca. 38 chambers). The acquired 3D structural information enables systematic finite-element simulations, which further reveal the multiscale mechanical design of cuttlebone: at the wall level, wall asymmetry provides optimized energy absorption while maintaining high structural stiffness; at the chamber level, variation of walls (number, pattern, and waviness amplitude) contributes to progressive damage; at the entire skeletal level, the gradient of chamber heights tailors the local mechanical anisotropy of the cuttlebone for reduced stress concentration. Our results provide integrated insights into understanding the cuttlebone's multiscale mechanical design and provide useful knowledge for the designs of lightweight cellular ceramics.

36 MATERIALS SCIENCE↗

The Geometric Factor of Electrostatic Plasma Analyzers: A Case Study from the Fast Plasma Investigation for the Magnetospheric Multiscale mission

We report our findings comparing the geometric factor (GF) as determined from simulations and laboratory measurements of the new Dual Electron Spectrometer (DES) being developed at NASA Goddard Space Flight Center as part of the Fast Plasma Investigation on NASA's Magnetospheric Multiscale mission. Particle simulations are increasingly playing an essential role in the design and calibration of electrostatic analyzers, facilitating the identification and mitigation of the many sources of systematic error present in laboratory calibration. While equations for laboratory measurement of the Geometric Factpr (GF) have been described in the literature, these are not directly applicable to simulation since the two are carried out under substantially different assumptions and conditions, making direct comparison very challenging. Starting from first principles, we derive generalized expressions for the determination of the GF in simulation and laboratory, and discuss how we have estimated errors in both cases. Finally, we apply these equations to the new DES instrument and show that the results agree within errors. Thus we show that the techniques presented here will produce consistent results between laboratory and simulation, and present the first description of the performance of the new DES instrument in the literature.

Magnetospheric Multiscale Mission↗

Multiscale modeling of microwave-heated multiphase systems

Modeling of microwave heating of multiphase systems requires resolving the electromagnetic field from the single particle to the entire cavity. We introduce a multiscale methodology for computationally affordable simulations of microwave heating of multiphase systems consisting of one phase dispersed in a continuum phase. The methodology homogenizes the original multiphase system, by taking advantage of the large separation of length scales, to calculate the effective permittivity, effective thermal conductivity, and volumetric power absorbed in each phase. The methodology is rigorously assessed against particle-resolved detailed numerical simulations of model systems. We demonstrate a significant reduction in computational cost while retaining the accuracy of detailed simulations. Lastly, the present methodology enables high throughput exploration of novel multiphase system designs utilizing microwave heating.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Theory of x-ray photon correlation spectroscopy for multiscale flows

Complex multiscale flows associated with instabilities and turbulence are commonly induced under high-energy density (HED) conditions, but accurate measurement of their transport properties has been challenging. X-ray photon correlation spectroscopy (XPCS) with coherent x-ray sources can, in principle, probe material dynamics to infer transport properties using time autocorrelation of density fluctuations. Here we develop a theoretical framework for utilizing XPCS to study material diffusivity in multiscale flows. We extend single-scale shear flow theories to broadband flows using a multiscale analysis that captures shear and diffusion dynamics. Our theory is validated with simulated XPCS for Brownian particles advected in multiscale flows. We demonstrate the versatility of the method over several orders of magnitude in timescale using sequential-pulse XPCS, single-pulse x-ray speckle visibility spectroscopy (XSVS), and double-pulse XSVS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Multi-GPU immersed boundary method hemodynamics simulations

Large-scale simulations of blood flow that resolve the 3D deformation of each comprising cell are increasingly popular owing to algorithmic developments in conjunction with advances in compute capability. Among different approaches for modeling cell-resolved hemodynamics, fluid structure interaction (FSI) algorithms based on the immersed boundary method are frequently employed for coupling separate solvers for the background fluid and the cells within one framework. GPUs can accelerate these simulations; however, both current pre-exascale and future exascale CPU-GPU heterogeneous systems face communication challenges critical to performance and scalability. In this paper, we describe, to our knowledge, the largest distributed GPU-accelerated FSI simulations of high hematocrit cell-resolved flows with over 17 million red blood cells. We compare scaling on a fat node system with six GPUs per node and on a system with a single GPU per node. Through comparison between the CPU- and GPU-based implementations, we identify the costs of data movement in multiscale multi-grid FSI simulations on heterogeneous systems and show it to be the greatest performance bottleneck on the GPU.

97 MATHEMATICS AND COMPUTING↗

3D Phase-Field Simulations of Pattern Formation During Freeze Casting

We present the results of a combined experimental and phase-field modeling study of pattern formation during freeze casting. Those studies use unidirectional freezing of simple binary liquid mixtures of water and sugars (sucrose and trehalose) in a temperature gradient, which suffice to produce hierarchical templated structures similar to those observed in more complex multi-component freeze-cast systems including lamellae, undulated ridges, and more exotic “jellyfish-like” substructures. Multiscale 3D phase-field simulations reproduce remarkably well those structures quantitatively and identify key properties of the ice-water interface that control their formation. They further reveal that lamellae form as a result of a novel symmetry-breaking secondary instability of partially faceted cellular structures and pinpoint additional secondary instability mechanisms giving rise to smaller-scale substructures.

Kaihua Ji↗

3D Phase-Field Simulations of Pattern Formation During Freeze Casting

We present the results of a combined experimental and phase-field modeling study of pattern formation during freeze casting. Those studies use unidirectional freezing of simple binary liquid mixtures of water and sugars (sucrose and trehalose) in a temperature gradient, which suffice to produce hierarchical templated structures similar to those observed in more complex multi-component freeze-cast systems including lamellae, undulated ridges, and more exotic “jellyfish-like” substructures. Multiscale 3D phase-field simulations reproduce remarkably well those structures quantitatively and identify key properties of the ice-water interface that control their formation. They further reveal that lamellae form as a result of a novel symmetry-breaking secondary instability of partially faceted cellular structures and pinpoint additional secondary instability mechanisms giving rise to smaller-scale substructures.

Kaihua Ji↗

Multiscale Modeling of Structurally-Graded Materials Using Discrete Dislocation Plasticity Models and Continuum Crystal Plasticity Models

A multiscale modeling methodology that combines the predictive capability of discrete dislocation plasticity and the computational efficiency of continuum crystal plasticity is developed. Single crystal configurations of different grain sizes modeled with periodic boundary conditions are analyzed using discrete dislocation plasticity (DD) to obtain grain size-dependent stress-strain predictions. These relationships are mapped into crystal plasticity parameters to develop a multiscale DD/CP model for continuum level simulations. A polycrystal model of a structurally-graded microstructure is developed, analyzed and used as a benchmark for comparison between the multiscale DD/CP model and the DD predictions. The multiscale DD/CP model follows the DD predictions closely up to an initial peak stress and then follows a strain hardening path that is parallel but somewhat offset from the DD predictions. The difference is believed to be from a combination of the strain rate in the DD simulation and the inability of the DD/CP model to represent non-monotonic material response.

Saether, Erik↗

An Integrated Multiscale Experimental-Numerical Analysis on Reconsolidation of Salt-Clay Mixture for Disposal of Heat-Generating Waste (Final NEUP Technical Report)

The overall purpose of this research is to improve understanding of THMC coupling effect on the reconsolidation of granular (or crushed) salt-clay mixture used for seal systems of shafts and drifts in salt repositories. This proposed work is partially motivated by the recent work on the Waste Isolation Pilot Plant (WIPP) that shows the promising sealing capability of clay-salt mixture compared to crushed salt. In particular, primary emphasis is to develop a fully integrated multiscale experiment-numerical study to determine and explain what leads to the superior sealing ability of the clay-salt mixture. These research activities are designed to seek further understanding of (1) why clay additives may enhance the fluid trapping and (2) whether this flow barrier effect may prevail under different combinations of temperature, confining pressure, deviatoric stress and other foreseeable environmental factors. If successful, this enhanced flow trapping ability of the seal provides significant improvement to the seal and repository performance and therefore make the repository safer in the long-term. The experiment component includes microstructural investigation and macroscopic tests on a reconsolidated salt-clay mixture. In the microstructural study, the goal is to (1) characterize microscopic distributions of distinct phases (e.g., clay, salt crystal boundaries, trapped brine, and pore) to examine the connectivity of the pore network inside the salt-clay mixture with different amounts of clay additive and moisture content and (2) analyze multiscale imaging data to reconstruct the polycrystalline microstructures for numerical simulations. Meanwhile, macroscopic tests are performed to analyze how clay alters the failure/creep mechanisms in the salt-clay mixture. Microscopic and macroscopic experimental observations will both be used to calibrate and validate a multiscale model that explicitly simulates the capillary and multiphase flow in the connected pores and the deformation due to the presence of intra-crystalline brine at the pore scale via a new polyhedral discrete element–lattice Boltzmann method (DEM-LBM) coupling model. The pore-scale simulations are homogenized via an upscaling procedure that converts pore-scale information (e.g. force exerted on grain boundary, sliding, pressure-solution) to continuum measures (e.g. Cauchy stress, Darcy’s flow) at each integration point in the macroscopic multiphase TMHC model. This multiscale scheme will allow coupling be- tween high-fidelity simulations of brine-salt-clay interaction and the macroscopic TMHC model. The multiscale model helps the understanding of how the trapped brine inclusion affects the pressure-solution mechanism with the presence of clay and moisture. This work brings new insight into the sealing capacity of salt-clay mixture under elevated temperature over a long period of time - a key to evaluating the potential of salt-clay mixture usage for salt repositories.

42 ENGINEERING↗