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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

General model of phospholipid bilayers in fluid phase within the single chain mean field theory

Coarse-grained model for saturated phospholipids: 1,2-didecanoyl-sn-glycero-3-phosphocholine (DCPC), 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC), 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC), 1,2-distearoyl-sn-glycero-3-phosphocholine (DSPC) and unsaturated phospholipids: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), 1,2- dioleoyl-sn-glycero-3-phosphocholine (DOPC) is introduced within the single chain mean field theory. A single set of parameters adjusted for DMPC bilayers gives an adequate description of equilibrium and mechanical properties of a range of saturated lipid molecules that differ only in length of their hydrophobic tails and unsaturated (POPC, DOPC) phospholipids which have double bonds in the tails. A double bond is modeled with a fixed angle of 120°, while the rest of the parameters are kept the same as saturated lipids. The thickness of the bilayer and its hydrophobic core, the compressibility, and the equilibrium area per lipid correspond to experimentally measured values for each lipid, changing linearly with the length of the tail. The model for unsaturated phospholipids also fetches main thermodynamical properties of the bilayers. This model is used for an accurate estimation of the free energies of the compressed or stretched bilayers in stacks or multilayers and gives reasonable estimates for free energies. The proposed model may further be used for studies of mixtures of lipids, small molecule inclusions, interactions of bilayers with embedded proteins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Conformal window of gauge theories with four-fermion interactions and ideal walking technicolor

We investigate the effects of four-fermion interactions on the phase diagram of strongly interacting theories for any representation as function of the number of colors and flavors. We show that the conformal window, for any representation, shrinks with respect to the case in which the four-fermion interactions are neglected. The anomalous dimension of the mass increases beyond the unity value at the lower boundary of the new conformal window. We plot the new phase diagram which can be used, together with the information about the anomalous dimension, to propose ideal models of walking technicolor. We discover that when the extended technicolor sector, responsible for giving masses to the standard model fermions, is sufficiently strongly coupled the technicolor theory, in isolation, must have an infrared fixed point for the full model to be phenomenologically viable. Using the new phase diagram we show that the simplest one family and minimal walking technicolor models are the archetypes of models of dynamical electroweak symmetry breaking. Our predictions can be verified via first principle lattice simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Matching time and spatial scales of rapid solidification: Dynamic TEM experiments coupled to CALPHAD-informed phase-field simulations

A combination of dynamic transmission electron microscopy (DTEM) experiments and CALPHAD-informed phase-field simulations was used to study rapid solidification in Cu–Ni thin-film alloys. Experiments—conducted in the DTEM—consisted of in situ laser melting and determination of the solidification kinetics by monitoring the solid–liquid interface and the overall microstructure evolution (time-resolved measurements) during the solidification process. Modelling of the Cu–Ni alloy microstructure evolution was based on a phase-field model that included realistic Gibbs energies and diffusion coefficients from the CALPHAD framework (thermodynamic and mobility databases). DTEM and post mortem experiments highlighted the formation of microsegregation-free columnar grains with interface velocities varying from ~0.1 to ~0.6 m s –1 . After an 'incubation' time, the velocity of the planar solid–liquid interface accelerated until solidification was complete. In addition, a decrease of the temperature gradient induced a decrease in the interface velocity. The modelling strategy permitted the simulation (in 1D and 2D) of the solidification process from the initially diffusion-controlled to the nearly partitionless regimes. Lastly, results of DTEM experiments and phase-field simulations (grain morphology, solute distribution, and solid–liquid interface velocity) were consistent at similar time (μs) and spatial scales (μm).

36 MATERIALS SCIENCE↗
DOE OSTI2010

Fast electroweak symmetry breaking and cold electroweak baryogenesis

We construct a model for delayed electroweak symmetry breaking that takes place in a cold Universe with T << 100 GeV and which proceeds by a fast quench rather than by a conventional, slow, phase transition. This is achieved by coupling the Standard Model Higgs to an additional scalar field. We show that the quench transition can be made fast enough for successful Cold Electroweak Baryogenesis, while leaving known electroweak physics unchanged.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Development of a Grain Boundary Pinning Model that Considers Particle Size Distribution Using the Phase Field Method

Grain boundary (GB) migration significantly impacts material behavior. However, GB migration is slowed or even halted by resistive pressure applied by pores or particles. Zener’s original investigation of particle pinning, and subsequent modifications by other researchers, describe the resistive pressure for various spatial distributions of particles with respect to GBs. In this work, we develop a pinning model that considers the impact of the particle size distribution and we verify it by comparing to mesoscale phase field and Monte Carlo simulations. Resistive pressure expressions are developed that are functions of the percentage of GB area covered by particles and of the particle volume fraction for any spatial distribution of particles. In both expressions, the mean value of the resistive pressure decreases with increasing standard deviation of the particle radius.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Calibration of Multi-Parameter Models of Avascular Tumor Growth Using Time Resolved Microscopy Data

Abstract Two of the central challenges of using mathematical models for predicting the spatiotemporal development of tumors is the lack of appropriate data to calibrate the parameters of the model, and quantitative characterization of the uncertainties in both the experimental data and the modeling process itself. We present a sequence of experiments, with increasing complexity, designed to systematically calibrate the rates of apoptosis, proliferation, and necrosis, as well as mobility, within a phase-field tumor growth model. The in vitro experiments characterize the proliferation and death of human liver carcinoma cells under different initial cell concentrations, nutrient availabilities, and treatment conditions. A Bayesian framework is employed to quantify the uncertainties in model parameters. The average difference between the calibration and the data, across all time points is between 11.54% and 14.04% for the apoptosis experiments, 7.33% and 23.30% for the proliferation experiments, and 8.12% and 31.55% for the necrosis experiments. The results indicate the proposed experiment-computational approach is generalizable and appropriate for step-by-step calibration of multi-parameter models, yielding accurate estimations of model parameters related to rates of proliferation, apoptosis, and necrosis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Modelling Accident Tolerant Fuel Concepts

The catastrophic events that occurred at the Fukushima-Daiichi nuclear power plant in 2011 have led to widespread interest in research of alternative fuels and claddings that are proposed to be accident tolerant. The United States Department of Energy (DOE) through its Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has funded an Accident Tolerant Fuel (ATF) High Impact Problem (HIP). The ATF HIP is a three-year project to perform research on two accident tolerant concepts. The final outcome of the ATF HIP will be an in-depth report to the DOE Advanced Fuels Campaign (AFC) giving a recommendation on whether either of the two concepts should be included in their lead test assembly scheduled for placement into a commercial reactor in 2022. The two ATF concepts under investigation in the HIP are uranium silicide fuel and iron-chromium-aluminum (FeCrAl) alloy cladding. Utilizing the expertise of three national laboratory participants (Idaho National Laboratory, Los Alamos National Laboratory, and Argonne National Laboratory), a comprehensive multiscale approach to modeling is being used that includes atomistic modeling, molecular dynamics, rate theory, phase-field, and fuel performance simulations. Model development and fuel performance analysis are critical since a full suite of experimental studies will not be complete before AFC must prioritize concepts for focused development. In this paper, we present simulations of the two proposed accident tolerance fuel systems: U3Si2 fuel with Zircaloy-4 cladding, and UO2 fuel with FeCrAl cladding. Sensitivity analyses are completed using Sandia National Laboratories’ Dakota software to determine which input parameters (e.g., fuel specific heat) have the greatest influence on the output metrics of interest (e.g., fuel centerline temperature). We also outline the multiscale modelling approach being employed. Considerable additional work is required prior to preparing the recommendation report for the Advanced Fuels Campaign.

Accident Tolerant Fuel↗
DOE OSTI2022

Quantum phase transition dynamics in the two-dimensional transverse-field Ising model

The quantum Kibble-Zurek mechanism (QKZM) predicts universal dynamical behavior near the quantum phase transitions (QPTs). It is now well understood for the one-dimensional quantum matter. Higher-dimensional systems, however, remain a challenge, complicated by the fundamentally different character of the associated QPTs and their underlying conformal field theories. In this work, we take the first steps toward theoretical exploration of the QKZM in two dimensions for interacting quantum matter. We study the dynamical crossing of the QPT in the paradigmatic Ising model by a joint effort of modern state-of-the-art numerical methods, including artificial neural networks and tensor networks. As a central result, we quantify universal QKZM behavior close to the QPT. We also note that, upon traversing further into the ferromagnetic regime, deviations from the QKZM prediction appear. We explain the observed behavior by proposing an extended QKZM taking into account spectral information as well as phase ordering. Our work provides a testing platform for higher-dimensional quantum simulators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Domain patterns and super-elasticity of freestanding BiFeO 3 membranes via phase-field simulations

Super-elasticity of functional ferroelectric oxides offers promises for integrating ferroelectric films into flexible electronics. However, super-elastic deformation is a complex phenomenon related to possibly multiple concurrent mechanisms. Fundamentally understanding how multiple mechanisms contribute to the super-elasticity of ferroelectric oxides is crucial to realizing their potential flexible electronic applications. In this study, we employ phase-field simulations to model the dynamics of ferroelectric domain patterns of freestanding BiFeO 3 membranes to understand the origin of their super-elasticity under substantial bending deformation (5% strain). It is demonstrated that both a reversible Rhombohedral-Tetragonal (R-T) phase transition and a nearly reversible domain evolution of BiFeO 3 membranes contribute to accommodating the large deformation and thus their super-elasticity. The dynamics of domain evolution also reveal the formation of an exotic ferroelectric vortex and polarization rotation before the phase transition. We constructed a diagram of phases and domain patterns as a function of the membrane thickness and bending angle, which allows one to readily predict the emergence of T phase and ferroelectric vortex in bent BFO membranes. These results not only provide fundamental understanding of mesoscale super-elastic mechanisms but also reveal exotic domain states of ferroelectric membranes.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Helical Phase Inflation and Monodromy in Supergravity Theory

We study helical phase inflation which realizes “monodromy inflation” in supergravity theory. In the model, inflation is driven by the phase component of a complex field whose potential possesses helicoid structure. We construct phase monodromy based on explicitly breaking global U ( 1 ) symmetry in the superpotential. By integrating out heavy fields, the phase monodromy from single complex scalar field is realized and the model fulfills natural inflation. The phase-axion alignment is achieved from explicitly symmetry breaking and gives super-Planckian phase decay constant. The F -term scalar potential provides strong field stabilization for all the scalars except inflaton, which is protected by the approximate global U ( 1 ) symmetry. Besides, we show that helical phase inflation can be naturally realized in no-scale supergravity with S U ( 2,1 ) / S U ( 2 ) × U ( 1 ) symmetry since the supergravity setup needed for phase monodromy is automatically provided in the no-scale Kähler potential. We also demonstrate that helical phase inflation can be reduced to another well-known supergravity inflation model with shift symmetry. Helical phase inflation is free from the UV-sensitivity problem although there is super-Planckian field excursion, and it suggests that inflation can be effectively studied based on supersymmetric field theory while a UV-completed framework is not prerequisite.

Li, Tianjun↗
DOE OSTI2022

Dendrite-resolved, full-melt-pool phase-field simulations to reveal non-steady-state effects and to test an approximate model

In this report we study the epitaxial, columnar growth of (multiply oriented) dendrites/cells for a spot melt in a polycrystalline Al–Cu substrate using two-dimensional, phase-field, direct numerical simulations (DNS) at the full-melt-pool scale. Our main objective is to compare the expensive DNS model to a much cheaper but approximate “line” model in which a single-crystal phase-field simulation is confined to a narrow rectangular geometry. To perform this comparison, we develop algorithms that automatically extract quantities of interest (QoIs) from both DNS and line models. These QoIs allow us to quantitatively assess the assumptions in the line model and help us analyze its discrepancy with the DNS model. We consider four sets of heat source parameters, mimicking welding and additive manufacturing conditions, that create a combination shallow and deep melt pools. Our largest DNS simulation used 16K x 14K grid points in space. Our main findings can be summarized as follows. Under AM conditions, the QoIs of line models are in excellent agreement with the full DNS results for both shallow and deep melt pools. Under welding conditions, the primary spacing of the DNS model is smaller than the prediction of line model. We identify a geometric crowding effect that accounts for the discrepancies between the DNS and line models. We propose two potential mechanisms that determine the response of the microstructure to geometric crowding.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Initial conditions for noncanonical inflation

We investigate the dynamics of homogeneous phase space for single-field models of inflation. Inflationary trajectories are formally attractors in phase space, but since in practice not all initial conditions lead to them, some degree of fine-tuning is required for successful inflation. We explore how the dynamics of noncanonical inflation, which is driven by the potential energy but has additional kinetic terms that are powers of the kinetic energy, can play a role in ameliorating the initial-conditions fine-tuning problem. We present an analysis of inflationary phase space based on the dynamical behavior of the scalar field. This allows us to construct the flow of trajectories, finding that they generically decay towards the inflationary solution at a steeper angle for noncanonical kinetic terms, in comparison to canonical kinetic terms, so that a larger fraction of the initial-conditions space leads to inflation. Thus, noncanonical kinetic terms can be important for removing the initial conditions fine-tuning problem of some small-field inflation models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2010

Quantum field theory for the three-body constrained lattice Bose gas. II. Application to the many-body problem

We analyze the ground-state phase diagram of attractive lattice bosons, which are stabilized by a three-body onsite hardcore constraint. A salient feature of this model is an Ising-type transition from a conventional atomic superfluid to a dimer superfluid with vanishing atomic condensate. The study builds on an exact mapping of the constrained model to a theory of coupled bosons with polynomial interactions, proposed in a related paper [S. Diehl, M. Baranov, A. Daley, and P. Zoller, Phys. Rev. B 82, 064509 (2010).]. In this framework, we focus by analytical means on aspects of the phase diagram which are intimately connected to interactions, and are thus not accessible in a mean-field plus spin-wave approach. First, we determine shifts in the mean-field phase border, which are most pronounced in the low-density regime. Second, the investigation of the strong coupling limit reveals the existence of a 'continuous supersolid', which emerges as a consequence of enhanced symmetries in this regime. We discuss its experimental signatures. Third, we show that the Ising-type phase transition, driven first order via the competition of long-wavelength modes at generic fillings, terminates into a true Ising quantum critical point in the vicinity of half filling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Roadmap on multiscale materials modeling

Modeling and simulation is transforming modern materials science, becoming an important tool for the discovery of new materials and material phenomena, for gaining insight into the processes that govern materials behavior, and, increasingly, for quantitative predictions that can be used as part of a design tool in full partnership with experimental synthesis and characterization. Modeling and simulation is the essential bridge from good science to good engineering, spanning from fundamental understanding of materials behavior to deliberate design of new materials technologies leveraging new properties and processes. This Roadmap presents a broad overview of the extensive impact computational modeling has had in materials science in the past few decades, and offers focused perspectives on where the path forward lies as this rapidly expanding field evolves to meet the challenges of the next few decades. The Roadmap offers perspectives on advances within disciplines as diverse as phase field methods to model mesoscale behavior and molecular dynamics methods to deduce the fundamental atomic-scale dynamical processes governing materials response, to the challenges involved in the interdisciplinary research that tackles complex materials problems where the governing phenomena span different scales of materials behavior requiring multiscale approaches. The shift from understanding fundamental materials behavior to development of quantitative approaches to explain and predict experimental observations requires advances in the methods and practice in simulations for reproducibility and reliability, and interacting with a computational ecosystem that integrates new theory development, innovative applications, and an increasingly integrated software and computational infrastructure that takes advantage of the increasingly powerful computational methods and computing hardware.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Nanoscale Origins of Ferroelastic Domain Wall Mobility in Ferroelectric Multilayers

Here we investigate the nanoscale origins of ferroelastic domain wall motion in ferroelectric multilayer thin films that lead to giant electromechanical responses. We present direct evidence for complex underpinning factors that result in ferroelastic domain wall mobility using a combination of atomic-level aberration corrected scanning transmission electron microscopy and phase-field simulations in model epitaxial (001) tetragonal (T) PbZr x Ti 1-x O 3 (PZT)/rhombohedral (R) PbZr x Ti 1-x O 3 (PZT) bilayer heterostructures. The local electric dipole distribution is imaged on an atomic scale for a ferroelastic domain wall that nucleates in the R-layer and cuts through the composition breaking the T/R interface. Our studies reveal a highly complex polarization rotation domain structure that is nearly on the knife-edge at the vicinity of this wall. Induced phases, namely tetragonal-like and rhombohedral-like monoclinic were observed close to the interface, and exotic domain arrangements, such as a half-four-fold closure structure, are observed. Phase field simulations show this is due to the minimization of the excessive elastic and electrostatic energies driven by the enormous strain gradient present at the location of the ferroelastic domain walls. Thus, in response to an applied stimulus, such as an electric field, any polarization reorientation must minimize the elastic and electrostatic discontinuities due to this strain gradient, which would induce a dramatic rearrangement of the domain structure. This insight into the origins of ferroelastic domain wall motion will allow researchers to better “craft” such multilayered ferroelectric systems with precisely tailored domain wall functionality and enhanced sensitivity, which can be exploited for the next generation of integrated piezoelectric technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Seasonal and Interannual Patterns and Controls of Hydrological Fluxes in an Amazon Floodplain Lake With a Surface-Subsurface Process Model

Floodplain lakes represent important aquatic ecosystems, and field-based estimates of their water budgets are difficult to obtain, especially over multiple years. We examine the hydrological fluxes for an Amazon floodplain lake connected to the Solimões River using a process-based hydrologic model. Water exchanges between the river and lake agree well with field estimates, including the timing of different hydrological phases. However, beyond available field data, modeling results show that the seven simulated years all differed from each other. These interannual differences were caused by the interplay between phases when water levels were rising with river-water flowing into the lake (RWRI), versus rising with lake-water flowing out to the river (RWLO). This exchange determines the river-water content in the lake ( C L ). Maximum C L occurred before river levels peaked because local catchment contributions can be sufficient to push lake-water out to the river, even as river levels rise. Numerical experiments show that the seasonal distribution of local rainfall, local catchment size, and interannual variability in both climate and river stage can contribute to differing dynamics of C L in a floodplain lake. Their impacts vary among phases: river-rise dominates the RWRI, whereas local hydrological processes dominate the RWLO and receding-water phases. Intermediate-to-long-term rainfall accumulation controls C L during the RWLO phase, whereas annual precipitation accumulation is important for C L during low water. Finally, our model generalizes beyond limited available field studies and offers potential to better understand floodplain lakes in other areas and how regional versus local changes in climate may affect their hydrological dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2010

Fluctuations destroying long-range order in SU(2) Yang-Mills theory

We study lattice SU(2) Yang-Mills theory with dimension d{>=}4. The model can be expressed as a (d-1)-dimensional O(4) nonlinear {sigma} model in a d-dimensional heat bath. As is well known, the nonlinear {sigma} model alone shows a phase transition. If the quark confinement is a consequence of the absence of a phase transition for the Yang-Mills theory, then the fluctuations of the heat bath must destroy the long-range order of the nonlinear {sigma} model. In order to clarify whether this is true, we replace the fluctuations of the heat bath with Gaussian random variables, and obtain a Langevin equation which yields the effective action of the nonlinear {sigma} model by analyzing the Fokker-Planck equation. It turns out that the fluctuations indeed destroy the long-range order of the nonlinear {sigma} model within a mean-field approximation estimating a critical point, whereas for the corresponding U(1) gauge theory, the phase transition to the massless phase remains against the fluctuations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗