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Fragmentation analysis of a bar with the Lip-field approach
The Lip-field approach was introduced in Moës and Chevaugeon (2021) as a new way to regularize softening material models. It was tested in 1D quasistatic in Moës and Chevaugeon (2021) and 2D quasistatic in Chevaugeon and Moës (2021): this paper extends it to 1D dynamics, on the challenging problem of dynamic fragmentation. The Lip-field approach formulates the mechanical problem to be solved as an optimization problem, where the incremental potential to be minimized is the non-regularized one. Spurious localization is prevented by imposing a Lipschitz constraint on the damage field. Here, the displacement and damage field at each time step are obtained by a staggered algorithm, that is the displacement field is computed for a fixed damage field, then the damage field is computed for a fixed displacement field. Indeed, these two problems are convex, which is not the case of the global problem where the displacement and damage fields are sought at the same time. The incremental potential is obtained by equivalence with a cohesive zone model, which makes material parameters calibration simple. A non-regularized local damage equivalent to a cohesive zone model is also proposed. It is used as a reference for the Lip-field approach, without the need to implement displacement jumps. These approaches are applied to the brittle fragmentation of a 1D bar with randomly perturbed material properties to accelerate spatial convergence. Both explicit and implicit dynamic implementations are compared. Favorable comparison to several analytical, numerical and experimental references serves to validate the modeling approach.
Effects of a CFD-improved dimple stepped-lip piston on thermal efficiency and emissions in a medium-duty diesel engine
Diesel piston-bowl shape is a key design parameter that affects spray-wall interactions and turbulent flow development, and in turn affects the engine’s thermal efficiency and emissions. It is hypothesized that thermal efficiency can be improved by enhancing squish-region vortices as they are hypothesized to promote fuel-air mixing, leading to faster heat-release rates. However, the strength and longevity of these vortices decrease with advanced injection timings for typical stepped-lip (SL) piston geometries. Dimple stepped-lip (DSL) pistons enhance vortex formation at early injection timings. Previous engine experiments with such a bowl show 1.4% thermal efficiency gains over an SL piston. However, soot was increased dramatically [SAE 2022-01-0400]. In a previous study, a new DSL bowl was designed using non-combusting computational fluid dynamic simulations. This improved DSL bowl is predicted to promote stronger, more rotationally energetic vortices than the baseline DSL piston: it employs shallower, narrower, and steeper-curved dimples that are placed further out into the squish region. In the current experimental study, this improved bowl is tested in a medium-duty diesel engine and compared against the SL piston over an injection timing sweep at low-load and part-load operating conditions. No substantial thermal efficiency gains are achieved at the early injection timing with the improved DSL design, but soot emissions are lowered by 45% relative to the production SL piston, likely due to improved air utilization and soot oxidation. However, these benefits are lost at late injection timings, where the DSL piston renders a lower thermal efficiency than that of the SL piston. Energy balance analyses show higher wall heat transfer with the DSL piston than with the SL piston despite a 1.3% reduction in the piston surface area. Vortex enhancement may not necessarily lead to improved efficiency as more energetic squish-region vortices can lead to higher convective heat transfer losses.
Materials Data on LiP(HO)2 by Materials Project
LiP(HO)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LiP(HO)2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent PH2O2 tetrahedra and edges with two equivalent LiO4 tetrahedra. All Li–O bond lengths are 1.98 Å. P5+ is bonded to two equivalent H1- and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with four equivalent LiO4 tetrahedra. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.52 Å. H1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one P5+ atom.
Materials Data on LiP by Materials Project
LiP crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six P1- atoms. There are a spread of Li–P bond distances ranging from 2.58–2.79 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six P1- atoms. There are a spread of Li–P bond distances ranging from 2.58–2.77 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent P1- atoms. There are one shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the second P1- site, P1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent P1- atoms.
Materials Data on LiP(HO2)2 by Materials Project
LiH2PO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms.
Materials Data on LiP(WO4)2 by Materials Project
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on LiP(WO4)2 by Materials Project
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Engine experiments using a CFD-improved dimple stepped-lip piston in a diesel engine.
Abstract not provided.
Photoinduced iodide repulsion and halides-demixing in layered perovskites
Mixing halides in metal halide perovskites (MHPs) is an effective approach for adjusting the MHPs bandgap for applications in tandem solar cells. However, mixed-halide (MH-) MHPs undergo light-induced phase segregation (LIPS) under continuous illumination. Therefore, understanding the mechanism of LIPS is necessary for developing stable MH-MHPs. Here, we investigated LIPS in layered (L) MHPs and discovered a critical role of spacer cations in LIPS. Through probing chemical changes of LIPS, we unveil light-induced iodide repulsion and the formation of Br-rich-phase in illuminated regions during LIPS. This discovery also gives insight into the LIPS process in three-dimensional (3D) MHPs. By further investigating LIPS in 3D MHPs, we reveal that LIPS induces not only the formation of Br-rich and I-rich domains but also an overall change of halide distribution along the film thickness direction. Furthermore, LIPS is more significant in bulk due to a larger population of photogenerated charge carriers. Overall, this study reveals the chemical mechanism of LIPS in MHPs and its potential effect on device performance, offering insight into understanding the LIPS mechanism and improving the stability of MHPs.
Crystal structure of a lipin/Pah phosphatidic acid phosphatase
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Uncertainties in Local Intense Precipitation Flood Modeling
In the Task 1 report for the U.S. Nuclear Regulatory Commission (NRC) funded Local Intense Precipitation (LIP) Probabilistic Flood Hazard Assessment (PFHA) Pilot Study, the Pacific Northwest National Laboratory (PNNL) reviewed hydrologic and hydraulic modeling approaches for estimation of LIP flooding and their implementation in readily available simulation software packages (Prasad and Yuan 2020). NRC’s interest is in developing guidance for performing LIP PFHA at nuclear power plant (NPP) sites. This report describes the work done under Task 2 of the study that focused on describing uncertainties associated with LIP flood modeling. Two main types of uncertainties exist in LIP flood modeling: (1) aleatory uncertainties that arise from the inherent natural variability of the hydrometeorological system and (2) epistemic uncertainties that arise from the analysts’ incomplete knowledge of the hydrometeorological and site configuration. Principal sources for aleatory variability in LIP flood simulations at NPP sites include precipitation (i.e., magnitude, duration, and temporal distribution of LIP events), initial conditions (e.g., soil moisture content, stormwater drainage discharge, surface storage), boundary conditions (e.g., upstream discharge, downstream water surface elevations), and long-term temporal trends (e.g., climate change). This report describes approaches used for estimating the aleatory variability in precipitation including precipitation-frequency analysis, numerical weather prediction, and stochastic weather generation. Data sources that can be used to estimate aleatory variability in initial and boundary conditions are also described. Approaches to include effects of long-term trends like those from climate change into estimation of aleatory variability are summarized. Sources of epistemic uncertainty in LIP flood simulations at NPP sites include process representation (e.g., multiple approaches to represent runoff generation, stormwater drainage, and hydraulic routing), site configurations (e.g., site layout, flow features, status of temporary flood protection, blockage of drains), model resolution, and long-term temporal trends (e.g., known/planned site alterations, land-use changes at and in the vicinity of the site). The report describes alternative process representations (methods and models), particularly those implemented in the LIP flood simulation software packages reviewed in Task 1 report, and lists the associated model parameters. Approaches for estimating model parameters when surface and subsurface water exchanges occur are also described.
Search for Lightly Ionizing Particles in SuperCDMS and simulation of neutron backgrounds
The Super Cryogenic Dark Matter Search (SuperCDMS) is a direct-detection dark matter search experiment that primarily aims to search for Weakly Interacting Massive Particles (WIMPs) using state-of-the-art solid-state detection technology. During its operation at the Soudan underground laboratory, germanium detectors were operated with high bias voltage mode known as the CDMS low ionization threshold experiment (CDMSlite) to achieve below-keV thresholds. CDMSlite, for being able to measure small energy depositions in detectors, also provides sensitivity to Lightly Ionizing Particles (LIPs) with very small fractional charges. This thesis will discuss an analysis to search LIPs with the data acquired in CDMSlite mode. An important component for LIPs search is the expected energy-deposition distributions for LIPs falling on the CDMSlite detector. In this thesis, a simulation framework to calculate the energy-deposition distributions is developed. This thesis presents first direct-detection limits on the intensity of cosmogenic LIPs with electric charges smaller than e /(3 × 10 5 ) as well as the strongest limits for charges ≤ e /160, with a minimum intensity of 1.36 × 10 -7 cm -2 s -1 sr -1 at charge e /160.In any rare-event search experiment, understanding background is crucial. Neutrons capable of mimicking dark matter signals are a major background for any dark matter search experiment. A simulation study to estimate the neutron background for an India based dark matter search experiment at Jaduguda Underground Science Laboratory (JUSL) is performed. The experiment at JUSL will be the first phase of a proposed Dark matter search at India-based Neutrino Observatory (DINO). It will be a direct detection experiment with primary aims to search for WIMPs as dark matter candidates. In this thesis, we discuss the methodology of estimating neutron flux at JUSL and report the results. The total neutron flux reaching the laboratory above 1 MeV energy threshold is found to be 5.76(±0.69) × 10 -6 cm -2 s -1 . The impact of neutron background on the sensitivity of the experiment to detect dark matter at JUSL is also discussed. The thesis is organized as follows. Chapter 1 provides a brief introduction to the Lightly Ionizing Particle (LIPs). The analysis to search LIPs in SuperCDMS is briefly outlined in the chapter. This chapter also discusses the importance of neutron background estimates in a dark matter search experiment, more specifically, in the context of a proposed India-based dark matter search experiment at Jaduguda Underground Science Laboratory. In Chapter 2, the SuperCDMS experiment is introduced. In Chapter 3, the framework developed to perform simulations for Lightly Ionizing Particles is presented. In Chapter 4, the LIPs search analysis with the CDMSlite data and the results are discussed. In Chapter 5, the simulation of neutron background and the feasibility of dark-matter search at JUSL is discussed. Finally, conclusions from all the results discussed in this thesis are presented in Chapter 6.
Search for lightly ionizing particles in superCDMS and simulation of neutron backgrounds
The Super Cryogenic Dark Matter Search (SuperCDMS) is a direct-detection dark matter search experiment that primarily aims to search for Weakly Interacting Massive Particles (WIMPs) using state-of-the-art solid-state detection technology. During its operation at the Soudan underground laboratory, germanium detectors were operated with high bias voltage mode known as the CDMS low ionization threshold experiment (CDMSlite) to achieve below-keV thresholds. CDMSlite, for being able to measure small energy depositions in detectors, also provides sensitivity to Lightly Ionizing Particles (LIPs) with very small fractional charges. This thesis will discuss an analysis to search LIPs with the data acquired in CDMSlite mode. An important component for LIPs search is the expected energy-deposition distributions for LIPs falling on the CDMSlite detector. In this thesis, a simulation framework to calculate the energy-deposition distributions is developed. This thesis presents first direct-detection limits on the intensity of cosmogenic LIPs with electric charges smaller than e/(3 × 105) as well as the strongest limits for charges ≤ e/160, with a minimum intensity of 1.36 × 10-7 cm-2s-1sr-1 at charge e/160.In any rare-event search experiment, understanding background is crucial. Neutrons capable of mimicking dark matter signals are a major background for any dark matter search experiment. A simulationmore » study to estimate the neutron background for an India based dark matter search experiment at Jaduguda Underground Science Laboratory (JUSL) is performed. The experiment at JUSL will be the first phase of a proposed Dark matter search at India-based Neutrino Observatory (DINO). It will be a direct detection experiment with primary aims to search for WIMPs as dark matter candidates. In this thesis, we discuss the methodology of estimating neutron flux at JUSL and report the results. The total neutron flux reaching the laboratory above 1 MeV energy threshold is found to be 5.76(±0.69) × 10-6 cm-2s-1. The impact of neutron background on the sensitivity of the experiment to detect dark matter at JUSL is also discussed. The thesis is organized as follows. Chapter 1 provides a brief introduction to the Lightly Ionizing Particle (LIPs). The analysis to search LIPs in SuperCDMS is briefly outlined in the chapter. This chapter also discusses the importance of neutron background estimates in a dark matter search experiment, more specifically, in the context of a proposed India-based dark matter search experiment at Jaduguda Underground Science Laboratory. In Chapter 2, the SuperCDMS experiment is introduced. In Chapter 3, the framework developed to perform simulations for Lightly Ionizing Particles is presented. In Chapter 4, the LIPs search analysis with the CDMSlite data and the results are discussed. In Chapter 5, the simulation of neutron background and the feasibility of dark-matter search at JUSL is discussed. Finally, conclusions from all the results discussed in this thesis are presented in Chapter 6.« less
Tailoring Electrolytes by Decoupling the Roles of Li + and Lithium Polysulfides in Li–S Batteries
Understanding the distinct roles of lithium ions (Li + ) and lithium polysulfide intermediates, Li 2 S x (LiPS) is critical for designing electrolytes that can extend the practical cycle life of lithium–sulfur (Li–S) batteries. Here, in this work, we decouple the solvation and solubility effects of Li + and LiPS and correlate them with electrochemical performance through a cosolvent strategy. Li + solubility and solvation primarily dictate the electrolyte’s ionic conductivity and the reversibility of lithium anode stripping/plating. In contrast, LiPS solvation governs the thermodynamics of sulfur (S 8 ), LiPS, and lithium sulfide (Li 2 S) interconversion, while the LiPS solubility determines their redox kinetics. By employing a fluorinated–glyme (F-glyme) cosolvent, specifically 1,2-bis(2,2-difluoroethoxy)ethane (F4DEE), that exhibits low LiPS solubility yet moderate Li + solvation, we designed an electrolyte that enhances lithium anode stability while maintaining sufficient sulfur cathode kinetics, thereby prolonging Li–S cell cycle life. This study provides mechanistic insights into the interplay between Li+ and LiPS in Li–S electrochemistry and offers design principles for next-generation electrolytes for Li–S batteries.