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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

A non-orthogonal material model of woven composites in the preforming process

Woven composites are considered as a promising material choice for lightweight applications. An improved non-orthogonal material model that can decouple the strong tension and weak shear behaviour of the woven composite under large shear deformation is proposed for simulating the preforming of woven composites. The tension, shear and compression moduli in the model are calibrated using the tension, bias-extension and bending experiments, respectively. The interaction between the composite layers is characterized by a sliding test. The newly developed material model is implemented in the commercial finite element software LS-DYNA® and validated by a double dome study.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Searching for correlations between vibrational spectral features and structural parameters of silicate glass network

Infrared (IR) and Raman spectroscopic features of silicate glasses are usually interpreted based on the analogy with those of smaller molecules, molecular clusters, or crystalline counterparts; this study tests the accuracy and validity of these widely cited peak assignment schemes by comparing vibrational spectral features with bond parameters of the glass network created by molecular dynamics (MD) simulations. A series of sodium silicate glasses with compositions of [Na 2 O] x [Al 2 O 3 ] 2 [SiO 2 ] 98- x with x = 7, 12, 17, and 22 were synthesized and analyzed with IR and Raman. A silica glass substrate and a crystalline quartz were also analyzed for comparison. Glass structures with the same compositions were generated with MD simulations using three types of potentials: fixed partial charge pairwise (Teter), partial diffuse charge potential (MGFF), and bond order-based charge transfer potential (ReaxFF). The comparison of simulated and experimental IR spectra showed that, among these three potentials tested, ReaxFF reproduces the concentration dependence of spectral features closest to the experimentally observed trend. Hence, the bond length and angle distributions as well as Si– Q n species and ring size distributions of silica and sodium silicate glasses were obtained from ReaxFF-MD simulations and further compared with the peak assignment or deconvolution schemes—which have been widely used since 1970s and 1980s—(a) correlation between the IR peak position in the Si–O stretch region (1050-1120 cm -1 ) and the Si–O–Si bond angle; (b) deconvolution of the Raman bands in the Si–O stretch region with the Q n speciation; and (c) assignment of the Raman bands in the 420-600 cm -1 region to the bending modes of (SiO) n rings with different sizes (typically, n = 3-6). The comparisons showed that none of these widely used methods is congruent with the bond parameters or structures of silicate glass networks produced via ReaxFF-MD simulations. This result invokes that the adequacy of these spectral interpretation methods must be questioned. Alternative interpretations are proposed, which are to be tested independently in future studies.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Coupled Hydrodynamic-Geomechanical Modelling of CO2-WAG Field Development at Farnsworth Unit: A Case Study

Abstract The SWP project is located in a mature waterflood undergoing conversion to CO2-WAG operations at Farnsworth, Texas, USA. Utilized CO2 is anthropogenic, sourced from a fertilizer and an ethanol plant. Major project goals are optimizing the storage/production balance, ensuring storage permanence, and developing best practices for CCUS. This paper provides a review of work performed toward development of a 3D coupled Mechanical Earth Model (MEM) for use in assessment of caprock integrity, fault reactivation potential, and evaluation of stress dependent permeability in reservoir forecasting. Mechanical property estimates computed from geophysical logs at selected wellbores were integrated with 3D seismic elastic inversion products to create a 3D "static" mechanical property model sharing the same geological framework as the existing reservoir simulation model including 3 major faults. Stresses in the MEM were initialized from wellbore stress estimates and reservoir simulation pore pressures. One way and two way coupled simulations were performed using a compositional hydrodynamic flow model and geomechanical solvers. Coupled simulations were performed on history matched primary, secondary (waterflood), and tertiary (CO2 WAG) recovery periods, as well as an optimized WAG prediction period. These simulations suggest that the field has been operating at conditions which are not conducive to either caprock failure or fault reactivation. Two way coupled simulations were performed in which permeability was periodically updated as a function of volumetric strain using the Kozeny-Carmen porosity-permeability relationship. These simulations illustrate the importance of frequent permeability updating when recovery scenarios result in large pressure changes such as in field re-pressurization through waterflood after a long primary depletion recovery period. Conversely, production forecasting results are less sensitive to permeability update frequency when pressure cycles are short and shallow as in WAG cycles. This paper describes initial work on development of a mechanical earth model for use in assessment of geomechanical risks associated with CCUS operations at FWU. The emphasis of this work is on integration of available geomechanical data for creation of the static mechanical property model. Preliminary coupled hydro-mechanical simulations are presented to illustrate some of the key diagnostic output from coupled simulations which will be used in later work for in depth evaluation of specific risk factors such as induced seismicity and caprock integrity.

02 PETROLEUM↗
DOE OSTI2015

Thermal transport properties of halide solid solutions: Experiments vs equilibrium molecular dynamics

The composition dependence of thermal transport properties of the (Na,K)Cl rocksalt solid solution is investigated through equilibrium molecular dynamics (EMD) simulations in the entire range of composition and the results are compared with experiments published in recent work [Gheribi et al., J. Chem. phys. 141, 104508 (2014)]. The thermal diffusivity of the (Na,K)Cl solid solution has been measured from 473 K to 823 K using the laser flash technique, and the thermal conductivity was deduced from critically assessed data of heat capacity and density. The thermal conductivity was also predicted at 900 K in the entire range of composition by a series of EMD simulations in both NPT and NVT statistical ensembles using the Green-Kubo theory. The aim of the present paper is to provide an objective analysis of the capability of EMD simulations in predicting the composition dependence of the thermal transport properties of halide solid solutions. According to the Klemens-Callaway [P. G. Klemens, Phys. Rev. 119, 507 (1960) and J. Callaway and H. C. von Bayer, Phys. Rev. 120, 1149 (1960)] theory, the thermal conductivity degradation of the solid solution is explained by mass and strain field fluctuations upon the phonon scattering cross section. A rigorous analysis of the consistency between the theoretical approach and the EMD simulations is discussed in detail.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Level-set Modeling Simulations of Chemical Vapor Infiltration for Ceramic Matrix Composites Manufacturing

Silicon-carbide (SiC) reinforced ceramic matrix composites (CMCs) are a key enabling technology to reduce fuel consumption and emissions of gas turbine engines. In one manufacturing approach, chemical vapor infiltration (CVI) is limited to only coating SiC fibers. The preform is then fabricated using a lay-up of basic plys or 2-D woven sheets composed of the precoated fibers. At the other extreme, CVI is used to completely densify a 3-D woven preform shaped almost like the gas turbine component itself. The latter approach is more suitable for highly engineered components which sit directly in the gas path of the engine, for example, a high pressure turbine blade. In this case, the geometry is necessarily complex for aerodynamic, stress, and lifing (multi-physics) requirements. Presently, optimizing the CVI-dominated manufacturing approach is largely by trial-and-error. In this work, a first-principles modeling of CVI is performed to realize optimization of SiC/SiC CMC manufacturing. The modeling is based on a level-set framework to describe the interface between the vapor and solid phases. A finite-difference numerical scheme using an immersed boundary method is developed for fixed, structured meshes. Massively parallel direct numerical simulations (DNS) of CVI through fiber-woven geometries are performed using one-step chemistry, and over a range of Thiele moduli. Illustrative applications of the resulting large DNS data sets are given, including the development of fiber-weave specific infiltration models and structure functions for mean-field (porous media) Computational Fluid Dynamics (CFD) simulations of CVI.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ab Initio Modeling of fcc Fe-Co-Cr-Ni High Entropy Alloys with Full Composition Range

The Fe-Co-Cr-Ni quaternary system has been studied extensively in the past decade, not only because of the superior properties achieved like high tensile ductility and fracture toughness, but also it is the foundation for the development of FeCrCoNi-based HEAs. However, most of the investigations are mainly focusing on the equiatomic and semi-equiatomic compositions. The physical properties of non-equiatomic compositions are barely explored. In the current work, the ab initio approach is adopted to predict the lattice parameter, structure stabilities, elastic properties, and enthalpy of formations of fcc Fe-Cr-Co-Ni HEA single crystals with the special quasirandom structure (SQS) method. To expand the design of Fe-Co-Cr-Ni HEAs into a full composition range, the current simulations cover all the binaries, ternaries, and the whole quaternary system. The 2-D composition-property contour diagrams are created to show the physical properties in the ternary and quaternary systems. Furthermore, our investigation shows that the fcc alloys' lattice parameter increases with the addition of Fe and Cr and decreases with Ni and Co. In addition to the enthalpy of formation at o K, the shape distortion rate is proposed to be another essential parameter to evaluate crystal stability. The results show the addition of Cr would destabilize the fcc lattice and cause symmetry breaking. Finally, the result of Pugh’s ratio shows that most of the fcc alloys show ductile behavior (P > 1.75), especially for the alloys around Fe 3 Ni, FeCo, and Fe 2 NiCo (P > 2.5). The brittle behavior (P < 1.75) is located around Fe 3 Cr and Fe 2 CoCr. Meanwhile, Cr 2 NiCo and Cr 2 FeNiCo are considered promising compositions to be tried and verified experimentally because of the higher bulk modulus and moderate shear modulus.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Role of string-like collective atomic motion on diffusion and structural relaxation in glass forming Cu-Zr alloys

We investigate Cu-Zr liquid alloys using molecular dynamics simulation and well-accepted embedded atom method potentials over a wide range of chemical composition and temperature as model metallic glass-forming (GF) liquids. As with other types of GF materials, the dynamics of these complex liquids are characterized by “dynamic heterogeneity” in the form of transient polymeric clusters of highly mobile atoms that are composed in turn of atomic clusters exhibiting string-like cooperative motion. In accordance with the string model of relaxation, an extension of the Adam-Gibbs (AG) model, changes in the activation free energy ΔG{sub a} with temperature of both the Cu and Zr diffusion coefficients D, and the alpha structural relaxation time τ{sub α} can be described to a good approximation by changes in the average string length, L. In particular, we confirm that the strings are a concrete realization of the abstract “cooperatively rearranging regions” of AG. We also find coexisting clusters of relatively “immobile” atoms that exhibit predominantly icosahedral local packing rather than the low symmetry packing of “mobile” atoms. These two distinct types of dynamic heterogeneity are then associated with different fluid structural states. Glass-forming liquids are thus analogous to polycrystalline materials where the icosahedrally packed regions correspond to crystal grains, and the strings reside in the relatively disordered grain boundary-like regions exterior to these locally well-ordered regions. A dynamic equilibrium between localized (“immobile”) and wandering (“mobile”) particles exists in the liquid so that the dynamic heterogeneity can be considered to be type of self-assembly process. We also characterize changes in the local atomic free volume in the course of string-like atomic motion to better understand the initiation and propagation of these fluid excitations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Investigation of Biomass Fouling on Screw Feeder in Preconversion of Pyrolysis

Biomass is a source of renewable energy and can undergo thermochemical processes to be converted into gaseous and liquid fuels. Thermal decomposition-induced biomass fouling on the screw feeder is a major challenge in preconversion of pyrolysis, leading to plugging of the feed line. Here, this work intends to gain fundamental understanding of the biomass fouling phenomena across the heat gradient on the screw feeder via a combination of materials characterization and thermal simulation. An actual screw feeder that failed because of biomass fouling was examined to reveal the deposit’s morphology, composition, and mechanical properties. Thermal simulations were developed for both the screw feeder and the wood particles being transported using a combined analytical and numerical approach. The simulated temperature profiles correlated well with the deposit observations, based on which potential mitigations were proposed from both the operation and screw design perspectives and supported by preliminary experimental validation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Phase-Field Modeling of Materials Interfaces and Nanostructures

Nanostructured materials offer unique properties for a wide range of energy applications. Among various known processing methods, liquid metal dealloying (LMD)—the selective dissolution of a base alloy element into a metallic melt—has emerged as a powerful technique to produce a new class of nano-/meso-scale open porous and bicontinuous composite structures with ultra-high interfacial area. LMD has recently been complemented by the advent of vapor phase dealloying (VPD), a novel technique that exploits the selective evaporation of one element from a parent alloy containing elements with very different vapor pressures, thereby enabling to fabricate open nanoporous structures of various elements from less-noble metals to inorganic elements regardless of their chemical activity without requiring high LMD temperatures and chemical etching. Together LMD and VPD have greatly expanded the scope of dealloying techniques, limited by traditional electrochemical means to noble metals, and boosted the design of new functional and structural materials that combine a wide variety of elements. Topologically-connected open porous structures with ultra-high surface area allow mass transport within the structure while preserving structural integrity, enabling them to serve as catalysts, fuel cells, supercapacitors, or high-capacity battery materials. Bicontinuous composite structures in turn can display high strength and high ductility or superior radiation-damage resistance due to the ultra-high interface area between interpenetrating solid phases. This research program makes use of state-of-the-art computational methods to understand at a basic level the self-organizing dealloying process with main focus on dealloying kinetics and interfacial pattern formation at the dealloying front controlling initial structure size, topology, and phase compositions. Phase-field simulation studies of LMD focus on solid solutions, line compounds, and intermetallic systems that can form ternary composites by nucleation and growth of a new phase. Studies of VPD employ phase-field modeling and a hybrid method combining a kinetic Monte Carlo (KMC) model of evaporation and surface diffusion with molecular dynamics for vapor-phase transport inside nanopores. Simulations explore mechanisms of interface- and diffusion-controlled dealloying kinetics, both observed in VPD but not fundamentally understood. In addition, our newly developed multi-physics phase-field approach of large-volume-change phase transformations is being used to model novel 3D anode geometries based on dealloyed nanoporous structures including novel sandwiched graphene/Si/silica for highrate Li ion battery. Those studies are aimed at elucidating geometric design principles that improve mechanical stability. We expect this research to enhance the capability to tailor nano-/mesoscale structures for a wide range of energy-related materials applications and to yield further advances in computational methodologies that benefit a broad materials research community.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Parametric Reconstruction of Glass Fiber-reinforced Polymer Composites from X-ray Projection Data—A Simulation Study

We present a new approach to estimate geometry parameters of glass fibers in glass fiber-reinforced polymers from simulated X-ray micro-computed tomography scans. Traditionally, these parameters are estimated using a multi-step procedure including image reconstruction, pre-processing, segmentation and analysis of features of interest. Each step in this chain introduces errors that propagate through the pipeline and impair the accuracy of the estimated parameters. In the approach presented in this paper, we reconstruct volumes from a low number of projection angles using an iterative reconstruction technique and then estimate position, direction and length of the contained fibers incorporating a priori knowledge about their shape, modeled as a geometric representation, which is then optimized. Using simulation experiments, we show that our method can estimate those representations even in presence of noisy data and only very few projection angles available.

42 ENGINEERING↗
DOE OSTI2014

Simulation of the frequency dispersion of effective dielectric characteristics of composite materials

The problems of calculating the effective dielectric characteristics of polycrystalline materials are considered taking into account the frequency dependence of the characteristics of individual components. The effective characteristics of ceramics such as lead zirconate-titanate with titanium and zirconium oxide, metal lead, and water inclusions are calculated in the Maxwell-Garnett and Bruggeman approximations. The dependences of the effective dielectric characteristics on the inclusion concentration and applied electromagnetic-field frequency are obtained.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Probabilistic Sizing of Energy Storage Systems for Reliability and Frequency Security in Wind-Rich Power Grids

The penetration of wind energy has increased significantly in the power grid in recent times. Although wind is abundant, environment-friendly, and cheap, it is variable in nature and does not contribute to system inertia as much as conventional synchronous generators. Coupled with the low inertia contribution, the generation intermittency of wind power leads to reliability and stability issues in the power system. Energy storage systems (ESSs) are among the most prominent alternatives to alleviate these concerns associated with high wind penetration. This paper proposes a planning strategy to size ESS for the reliability and frequency security of wind-rich power grids. A probabilistic methodology for ESS sizing is developed utilizing a composite reliability-based framework with sequential Monte Carlo simulation (MCS). The MCS generates composite reliability indices for the power system, which are employed to obtain the capacity for a reliability energy storage system (RESS). Simultaneously, the MCS-derived probability of synchronization of conventional generators is integrated into an analytical approach for sizing a frequency support energy storage system (FESS). The effect of wind farm dispersion across geographical regions is incorporated in the framework to study possible reductions in the ESS size while maintaining the system reliability and frequency security. Furthermore, the efficacy of the proposed strategy is demonstrated on the RTS-GMLC test system.

25 ENERGY STORAGE↗
DOE OSTI2017

Comprehensive model for predicting elemental composition of coal pyrolysis products

Large-scale coal combustion simulations depend highly on the accuracy and utility of the physical submodels used to describe the various physical behaviors of the system. Coal combustion simulations depend on the particle physics to predict product compositions, temperatures, energy outputs, and other useful information. The focus of this paper is to improve the accuracy of devolatilization submodels, to be used in conjunction with other particle physics models. Many large simulations today rely on inaccurate assumptions about particle compositions, including that the volatiles that are released during pyrolysis are of the same elemental composition as the char particle. Another common assumption is that the char particle can be approximated by pure carbon. These assumptions will lead to inaccuracies in the overall simulation. There are many factors that influence pyrolysis product composition, including parent coal composition, pyrolysis conditions (including particle temperature history and heating rate), and others. All of these factors are incorporated into the correlations to predict the elemental composition of the major pyrolysis products, including coal tar, char, and light gases.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Chain and Segmental Dynamics in Polymer–Nanoparticle Composites with High Nanoparticle Loading

Recent experimental and simulation studies have shown that polymer–nanoparticle (NP) composites (PNCs) with ultra-high NP loading (>50%) exhibit remarkable mechanical properties and dramatic increases in polymer glass-transition temperature, viscosity, and thermal stability compared to the bulk polymer. These deviations in macroscopic properties suggest a slowdown in both segmental and chain-scale polymer dynamics due to confinement. In this work, we examine the polymer conformations and dynamics in these PNCs using molecular dynamics simulations of both unentangled and entangled coarse-grained polymers in random-close-packed NP packings with varying polymer fill fractions. We find that the changes in the polymer dynamics depend on the number of NPs in contact with a polymer segment. Using the number of polymer–NP contacts and different polymer chain conformations as criteria for categorization, we further examine the polymer dynamics at multiple length scales to show the high level of dynamic heterogeneity in PNCs with ultra-high NP loading.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗