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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Numerical simulations of liquid jetting with solid inclusions

The dynamics of finite-sized particles in fluids, and their influence on the overall flow, are of great interest across several industrial, environmental, and medical fields. In the context of inkjet printing, the presence of solid inclusions can be either intentional, as in additive manufacturing, or unintentional, as in standard printing processes. These inclusions can strongly impact the jetting process, causing effects such as jet asymmetry, bubble entrapment, and the formation of satellite droplets. Understanding and controlling particle behavior is therefore essential, particularly to predict how and when particles are ejected over multiple jetting cycles. It is therefore critical to develop reliable models that allow for a deeper understanding of the complex interplay between particle and fluid during the whole printing process. To address this, we present a tailored implementation of the Color-Gradient multicomponent Lattice Boltzmann Method for fully resolved three-dimensional (3D) simulations of multicycle liquid jetting with particles. Our method supports realistic parameter settings aligned with industrial inkjet systems, and we provide both qualitative and quantitative validation against experimental data. Additionally, we introduce a simplified model based on the Stokes drag law, in which solid particles are represented as point particles and do not influence the fluid flow. Despite this limitation, the model offers a computationally efficient means to explore the vast parameter space typically encountered in industrial applications, allowing, e.g., identifying critical ejection regions and estimating the number of cycles required for particle release. These qualitative insights are valuable for guiding and complement fully two-way coupled simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Effect of Computational Schemes on Coupled Flow and Geo-Mechanical Modeling of CO 2 Leakage through a Compromised Well

Carbon capture, utilization, and storage (CCUS) describes a set of technically viable processes to separate carbon dioxide (CO 2 ) from industrial byproduct streams and inject it into deep geologic formations for long-term storage. Legacy wells located within the spatial domain of new injection and production activities represent potential pathways for fluids (i.e., CO 2 and aqueous phase) to leak through compromised components (e.g., through fractures or micro-annulus pathways). The finite element (FE) method is a well-established numerical approach to simulate the coupling between multi-phase fluid flow and solid phase deformation interactions that occur in a compromised well system. We assumed the spatial domain consists of a three-phases system: a solid, liquid, and gas phase. For flow in the two fluids phases, we considered two sets of primary variables: the first considering capillary pressure and gas pressure (PP) scheme, and the second considering liquid pressure and gas saturation (PS) scheme. Fluid phases were coupled with the solid phase using the full coupling (i.e., monolithic coupling) and iterative coupling (i.e., sequential coupling) approaches. The challenge of achieving numerical stability in the coupled formulation in heterogeneous media was addressed using the mass lumping and the upwinding techniques. Numerical results were compared with three benchmark problems to assess the performance of coupled FE solutions: 1D Terzaghi’s consolidation, Liakopoulos experiments, and the Kueper and Frind experiments. We found good agreement between our results and the three benchmark problems. For the Kueper and Frind test, the PP scheme successfully captured the observed experimental response of the non-aqueous phase infiltration, in contrast to the PS scheme. These exercises demonstrate the importance of fluid phase primary variable selection for heterogeneous porous media. We then applied the developed model to the hypothetical case of leakage along a compromised well representing a heterogeneous media. Considering the mass lumping and the upwinding techniques, both the monotonic and the sequential coupling provided identical results, but mass lumping was needed to avoid numerical instabilities in the sequential coupling. Additionally, in the monolithic coupling, the magnitude of primary variables in the coupled solution without mass lumping and the upwinding is higher, which is essential for the risk-based analyses.

deformation flow↗
DOE OSTI2024

An integrated approach to derive relative permeability from capillary pressure

Surface tension affects all aspects of fluid flow in porous media. Through measurements of surface tension interaction under multiphase conditions, a relative permeability curve can be determined. Relative permeability is a numerical description of the interaction between two or more fluids and the porous media. It is a critical parameter for various tools that characterize subsurface multiphase flow systems, such as numerical simulation for carbon sequestration, oil and gas development, and groundwater contamination remediation. Therefore, it is critical to get a good statistical distribution of relative permeability in the porous media under study. Empirical formula for determining relative permeability from capillary pressure are already well established but do not provide the needed flexibility that is required to match laboratory-derived relative permeability curves. By expanding the existing methods for calculating relative permeability from capillary pressure data, it is possible to create both two and three-phase relative permeability curves. Mercury intrusion capillary pressure (MICP) data from the Morrow 'B' Sandstone coupled with interfacial tension and contact angle measurements were used to create a suite of relative permeability curves. Furthermore, these curves were then calibrated to a small sample of existing laboratory curves to elucidate common fitting parameters for the formation that were then used to create relative permeability curves from MICP data that does not have an associated laboratory-measured relative permeability curve.

58 GEOSCIENCES↗
DOE OSTI2021

A Review: Microstructural and Phase Evolution in Alloys during Extended Plastic Deformation

Materials in service and during processing are often subjected to plastic deformation. For multi-phase metallic alloys, simple geometric models and atomistic simulations suggest that two distinctive regimes in these materials’ evolution during deformation exist. At low strains, evolutions are often dominated by the kinetic roughening of interfaces, which results from the superdiffusive transport of matter in sheared crystals. Furthermore, at high strains and temperatures where thermal diffusion is sluggish, on the other hand, shearing- induced forced atomic mixing dominates these evolutions, resulting in significantly enhanced solubility. Distinguishing these two regimes is shown to provide a convenient framework for rationalizing and analyzing recent experiments and simulations on wear of layered structures in the low strain-regime and nonequilibrium phase co-existence and self-organization in highly immiscible or reactive alloy systems in the high-strain regime.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The influence of cooling rates on strain phase diagrams and domain structures of ferroelectric thin films: A case study of PbTiO 3

Strain engineering has been established as an effective approach to control phase equilibria, domain configurations, and functional properties of ferroelectric thin films. Temperature-strain phase diagrams have been used as powerful tools for providing insights into strain engineering. However, almost all existing phase diagrams established using the phase-field approach assume quenching conditions without considering actual cooling rates during the post-deposition annealing process of ferroelectric thin films. Within this work, we systematically investigate the influence of cooling rates on domain structures and the strain-phase diagram of ferroelectric thin films using phase-field simulations, taking PbTiO 3 thin films as a model system. We found that both the position of phase boundaries in the strain phase diagrams and the domain morphology are significantly influenced by the cooling rates. It is revealed that while the paraelectric-ferroelectric phase boundary remains invariant, the phase boundaries between single-phase and multi-phase regions tend to shift toward the corresponding multi-phase region as the cool rate reduces. Slow cooling generally leads to more ordered domain structures with increased domain size. Using the obtained equilibrium domain structures, we calculated effective thermal conductivities and found significant variations that can be tuned by the cooling rates. In conclusion, this work reveals an underexplored yet critical impact of cooling rates on phase equilibria and domain structures in ferroelectric thin films, which may inspire further fine-tuning of domains and domain walls in low-dimensional ferroelectrics for multifunctional applications.

Domain structures↗
DOE OSTI2022

Advances and perspectives on mass transfer and enzymatic hydrolysis in the enzyme-mediated lignocellulosic biorefinery: A review

We report enzymatic hydrolysis is a critical process for the cellulase-mediated lignocellulosic biorefinery to produce sugar syrups that can be converted into a whole range of biofuels and biochemicals. Such a process operating at high-solid loadings (i.e., scarcely any free water or roughly ≥ 15% solids, w/w) is considered more economically feasible, as it can generate a high sugar concentration at low operation and capital costs. However, this approach remains restricted and incurs “high-solid effects”, ultimately causing the lower hydrolysis yields with increasing solid loadings. The lack of available water leads to a highly viscous system with impaired mixing that exhibits strong transfer resistance and reaction limitation imposed on enzyme action. Evidently, high-solid enzymatic hydrolysis involves multi-scale mass transfer and multi-phase enzyme reaction, and thus requires a synergistic perspective of transfer and biotransformation to assess the interactions among water, biomass components, and cellulase enzymes. Porous particle characteristics of biomass and its interface properties determine the water form and distribution state surrounding the particles, which are summarized in this review aiming to identify the water-driven multi-scale/multi-phase bioprocesses. Further aided by the cognition of rheological behavior of biomass slurry, solute transfer theories, and enzyme kinetics, the coupling effects of flow-transfer-reaction are revealed under high-solid conditions. Based on the above basic features, this review lucidly explains the causes of high-solid hydrolysis hindrances, highlights the mismatched issues between transfer and reaction, and more importantly, presents the advanced strategies for transfer and reaction enhancements from the viewpoint of process optimization, reactor design, as well as enzyme/auxiliary additive customization.

45 multi-scale, multi-phase, enzymatic reaction↗
DOE OSTI2023

A comparative study of two numerical approaches for solving Kim–Kim–Suzuki phase-field models

Among the standard multi-phase multi-component phase-field (PF) methods, the Kim–Kim–Suzuki (KKS) method has the advantage of decoupling interfacial energy from bulk energy and solving concentration as the conserved variable. There are two approaches to numerically solving a KKS method: the global solution approach (GSA) solves all variables in a global system simultaneously, and the local solution approach (LSA) solves phase concentrations locally using a Newton solver. This work compares the performance of LSA and GSA for solving four KKS models of increasing complexity with the finite element method using the MOOSE framework. The solution accuracy, degrees of freedom (DOFs), memory usage, and computational efficiency are compared. We find that GSA and LSA generate similar solutions, with a maximum difference of only 0.34%. For each model, LSA has a lower number of DOFs, utilizes less memory, and less wall time. Additionally, the savings of memory and wall time in LSA increase with increasing mesh density of the same model and are more pronounced in models with higher dimensionality and more nodes. However, GSA is easier to implement in existing codes and can better solve highly nonlinear systems by utilizing sophisticated solvers.

36 MATERIALS SCIENCE↗
DOE OSTI2026

BMINN: Learning chemical potentials and parameters from voltage data for multi-phase battery modeling

Free-energy landscapes and chemical potentials govern the dynamics of phase transitions, transport, and stability in functional materials, yet they remain experimentally inaccessible under realistic operating conditions. Here we introduce a Bayesian model-integrated neural network (BMINN) that embeds physics-based formulations of non-autonomous partial differential-algebraic equations into probabilistic learning. This approach reconstructs hidden thermodynamics directly from macroscopic current-voltage data, providing quantitative access to metastable states, staging transitions, and energy barriers without synchrotron probes. Demonstrated on lithium-graphite electrodes, BMINN recovers full Gibbs free-energy landscapes with fidelity validated against operando X-ray diffraction. The framework generalizes across dynamical regimes, enabling accurate voltage prediction, internal state estimation, and inference of governing parameters. Beyond batteries, BMINN exemplifies a broadly applicable strategy for learning missing physics in multiphase, non-equilibrium systems, offering a new pathway to uncover hidden thermodynamic functions across condensed matter and materials physics.

25 ENERGY STORAGE↗
DOE OSTI2022

Dislocation dynamics in heterogeneous nanostructured materials

Crystalline materials can be strengthened by introducing dissimilar phases that impede dislocation glide. At the same time, the changes in microstructure and chemistry usually make the materials less ductile. One way to circumvent the strength–ductility dilemma is to take advantage of heterogeneous nanophases which simultaneously serve as dislocation barriers and sources. Owing to their superior mechanical properties, heterogeneous nanostructured materials (HNMs) have attracted a lot of attention worldwide. Nevertheless, it has been difficult to characterize dislocation dynamics in HNMs using classical continuum models, mainly due to the challenges in describing the elastic and plastic heterogeneity among the phases. Here, in this work, we advance a phase-field dislocation dynamics (PFDD) model to treat multi-phase materials, consisting of phases differing in composition, structural order, and size in the same system. We then apply the advanced PFDD model to exploring two important but divergent materials design problems in HNMs: dislocation/obstacle interactions and dislocation/interface interactions. Results show that the interactions between a dislocation and distribution of obstacles varying in structure and composition cannot be understood by simply interpolating from their individual interactions with a dislocation. It is also found that materials containing interfaces with nanoscale thicknesses and compositional gradients have a much higher dislocation bypass stress than those with sharp interfaces, providing an explanation for the simultaneous high strength and toughness of thick interface-containing nanolaminates as observed in recent experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phase-field modeling of diffusion bonding in 316H stainless steel: Impact of processing conditions on grain morphology and bonding quality

A novel multi-phase, multi-component phase‐field model is presented to study the diffusion bonding of 316H stainless steel. Combined with targeted experimental investigations, this model simulates the bond-growth process and predicts the bonding quality. Unlike previous models, our approach captures the simultaneous evolution of voids and grain structures, while quantifying bonding quality using defined bonding ratio. A comprehensive analysis of bond process control is performed by changing temperature, pressure and surface roughness observing the resulting bond structure, which is consistent with experimental observations and analytical predictions. Temperature is determined to be the dominant factor, with the transition from a flat to a robust bond occurring between 1000 °C and 1050 °C. At the ideal bonding temperature of 1050 °C, a surface roughness exceeding 0.6 μm or an applied stress below 4 MPa results in poor bonding quality. Beyond this, higher pressures and smoother surfaces reduce void size, accelerate void shrinkage, and lead to improved bond integrity. This diffuse-interface model can be extended to other material systems if supplied with appropriate thermodynamic and kinetic data. In conclusion, this makes it an effective modeling platform for optimizing high-temperature diffusion bonding and developing reliable bonded components such as compact heat exchangers.

Diffusion bonding↗
DOE OSTI2021

Visualizing temperature-dependent phase stability in high entropy alloys

High entropy alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. In the design of HEAs, great emphasis is placed on identifying thermodynamic conditions for single-phase and multi-phase stability regions, but this process is hindered by the difficulty of navigating stability relationships in high-component spaces. Traditional phase diagrams use barycentric coordinates to represent composition axes, which require ( N – 1) spatial dimensions to represent an N -component system, meaning that HEA systems with N > 4 components cannot be readily visualized. Here, we propose forgoing barycentric composition axes in favor of two energy axes: a formation-energy axis and a ‘reaction energy’ axis. These Inverse Hull Webs offer an information-dense 2D representation that successfully captures complex phase stability relationships in N ≥ 5 component systems. We use our proposed diagrams to visualize the transition of HEA solid-solutions from high-temperature stability to metastability upon quenching, and identify important thermodynamic features that are correlated with the persistence or decomposition of metastable HEAs.

Chemistry↗
DOE OSTI2023

Limited impact of jet-induced feedback in the multi-phase nuclear interstellar medium of 4C12.50

4C12.50 (IRAS 13451+1232) at z = 0.122 is an ultraluminous infared radio galaxy that has often been proposed as a prime candidate for the link between ultraluminous infared galaxies and young radio galaxies. It is also an interesting target to investigate whether and how radio-induced feedback affects the evolution of galaxies in the early phases of radio activity. We study, in detail for the first time, the hot (≥1500 K) molecular gas in 4C12.50. The potential impact of the radio jet on this gas phase, as well as on the star formation activity, are investigated. We also study the ionised (including coronal) gas as traced by the near-infrared lines. Using near-infrared long slit spectroscopy obtained with EMIR on GTC and X-shooter on VLT, we analyse the emission line spectrum of the ionised, coronal, and, specially, the hot molecular gas in the western nucleus hosting the compact radio jet. Based on high spatial resolution ALMA CO(2–1) data, we also revise the location of 4C12.50 in the Kennicutt-Schmidt diagram in order to investigate whether star formation is suppressed. 4C12.50 hosts (2.1 ± 0.4) × 10 4 M ⊙ of hot molecular gas. An unusually high rotational temperature T rot = 3020 ± 160 K is inferred. The molecular gas mass obeys a power-law temperature distribution, dM H2 /dT ∝ T –5 , from T ~300 K and up to ~3000 K. Both results support the idea that shocks (probably induced by the radio jet) contribute to the heating and excitation of the hot molecular gas. A molecular outflow is not detected. The coupling of the outflowing ionised and neutral outflows with the hot molecular gas is poor. Contrary to other studies, we claim that there is no evidence for star formation suppression in this object. If radio-induced feedback can regulate the star formation activity in galaxies, 4C12.50 is a promising candidate to reveal this phenomenon in action. However, we find no solid evidence for a current or past impact of this mechanism on the evolution of this system, neither by clearing out the dusty central cocoon efficiently, nor by suppressing the star formation activity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

FreeMHD: Validation and verification of the open-source, multi-domain, multi-phase solver for electrically conductive flows

The extreme heat fluxes in the divertor region of tokamaks may require an alternative to solid plasma-facing components, for the extraction of heat and the protection of the surrounding walls. Flowing liquid metals are proposed as an alternative, but raise additional challenges that require investigation and numerical simulations. Free surface designs are desirable for plasma-facing components, but steady flow profiles and surface stability must be ensured to limit undesirable interactions with the plasma. Previous studies have mainly used steady-state, 2D, or simplified models for internal flows and have not been able to adequately model free-surface liquid metal (LM) experiments. Therefore, FreeMHD has been recently developed as an open-source magnetohydrodynamics (MHD) solver for free-surface electrically conductive flows subject to a strong external magnetic field. The FreeMHD solver computes incompressible free-surface flows with multi-region coupling for the investigation of MHD phenomena involving fluid and solid domains. The model utilizes the finite-volume OpenFOAM framework under the low magnetic Reynolds number approximation. FreeMHD is validated using analytical solutions for the velocity profiles of closed channel flows with various Hartmann numbers and wall conductance ratios. Next, experimental measurements are then used to verify FreeMHD, through a series of cases involving dam breaking, 3D magnetic fields, and free-surface LM flows. These results demonstrate that FreeMHD is a reliable tool for the design of LM systems under free surface conditions at the reactor scale. Furthermore, it is flexible, computationally inexpensive, and can be used to solve fully 3D transient MHD flows.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

A method for crystallographic mapping of an alpha-beta titanium alloy with nanometre resolution using scanning precession electron diffraction and open-source software libraries

An approach for the crystallographic mapping of two-phase alloys on the nanoscale using a combination of scanned precession electron diffraction and open-source python libraries is introduced in this paper. This method is demonstrated using the example of a two-phase α/β titanium alloy. The data were recorded using a direct electron detector to collect the patterns, and recently developed algorithms to perform automated indexing and analyse the crystallography from the results. Very high-quality mapping is achieved at a 3 nm step size. The results show the expected Burgers orientation relationships between the α laths and β matrix, as well as the expected misorientations between α laths. A minor issue was found that one area was affected by 180° ambiguities in indexing occur due to this area being aligned too close to a zone axis of the α with twofold projection symmetry (not present in 3D) in the zero-order Laue Zone, and this should be avoided in data acquisition in the future. Nevertheless, this study demonstrates a good workflow for the analysis of nanocrystalline two- or multi-phase materials, which will be of widespread use in analysing two-phase titanium and other systems and how they evolve as a function of thermomechanical treatments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Phased: Phase-Aware Submodularity-Based Energy Disaggregation

Energy disaggregation is the task of discerning the energy consumption of individual appliances from aggregated measurements, which holds promise for understanding and reducing energy usage. In this paper, we propose PHASED, an optimization approach for energy disaggregation that has two key features: PHASED (i) exploits the structure of power distribution systems to make use of readily available measurements that are neglected by existing methods, and (ii) poses the problem as a minimization of a difference of sub-modular functions. We leverage this form by applying a discrete optimization variant of the majorization-minimization algorithm to iteratively minimize a sequence of global upper bounds of the cost function to obtain high-quality approximate solutions. PHASED improves the disaggregation accuracy of state-of-the-art models by up to 61% and achieves better prediction on heavy load appliances.

ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION↗
DOE OSTI2025

NEXT Generation Energy Technologies for Connected and Automated On-Road Vehicles (NEXTCAR Phase I & II)

The Ohio State University’s ARPA-E NEXTCAR project was a multi-phase, multi-year research, development, and demonstration program focused on improving the energy efficiency of connected and automated vehicles (CAVs). The team developed and validated advanced vehicle motion and powertrain control algorithms that coordinate propulsion and automation systems to optimize energy use. Key technologies included Dynamic Skip Fire engine control, predictive eco-driving functions such as Eco-Approach and Departure (Eco-AND) and Eco-Adaptive Cruise Control (Eco-ACC), and powertrain-agnostic optimization frameworks for hybrid, plug-in hybrid, and battery electric vehicles. The project successfully demonstrated up to 30% energy-efficiency improvement during real-world testing at the Transportation Research Center and the American Center for Mobility. The outcomes provide a foundation for scalable, cost-effective deployment of energy-optimized CAV technologies across the automotive industry.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Development and Application of High-Fidelity Models for Heterogeneous CO2 Frost Formation

Carbon America has developed a cryogenic carbon capture technology ("FrostCC") that separates CO2 from point source emissions by solidifying it at cold temperatures through preferential desublimation. Cooling is achieved through a series of interlinked compression, heat exchange, and expansion operations. In the current system, frosting of CO2 happens in heat exchangers, followed by CO2 recovery in a separate extraction step. In this work, multiphysics computational fluid dynamics (CFD) models are developed and validated for compressible and low Mach flows to simulate the formation of solid CO2 in flue gas flowing in a heat exchanger geometry. The models track the mass transfer rate of CO2 from gas phase to solid phase, heat released from desublimation, and the evolution of the solid CO2 layer. Simulations are used to answer scientific questions related to the angle of heat exchanger pipes, where buoyancy effects from flow velocity and pipe orientation influence CO2 frosting. Results show that upwardly angled pipes produce notably different flow structures compared to horizontal or vertical configurations, and that carbon capture efficiency correlates with buoyancy effects for pipe angles within plus or minus 23 degrees of horizontal.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Multi-Level Optimal Power Flow Solver in Large Distribution Networks: Preprint

Solving optimal power flow (OPF) problem for large distribution networks incurs high computational complexity. We consider a large multi-phase distribution networks of tree topology with deep penetration of active devices. We divide the network into collaborating areas featuring subtree topology and subareas featuring subsubtree topology. We design a multi-level implementation of the primal-dual gradient algorithm for solving the voltage regulation OPF problems while preserving nodal voltage information and topological information within areas and subareas. Numerical results on a 4,521-node system verifies that the proposed algorithm can significantly improve computational speed without compromising any optimality.

41 EE - Solar Energy Technologies Office (EE-4S)↗