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At least 109 records · Page 6

All sources NASA NTRS DOE OSTI

DOE OSTI2016

Dynamical and phase behavior of a phospholipid membrane altered by an antimicrobial peptide at low concentration

Here we discuss that the mechanism of action of antimicrobial peptides is traditionally attributed to the formation of pores in the lipid cell membranes of pathogens, which requires a substantial peptide to lipid ratio. However, using incoherent neutron scattering, we show that even at a concentration too low for pore formation, an archetypal antimicrobial peptide, melittin, disrupts the regular phase behavior of the microscopic dynamics in a phospholipid membrane, dimyristoylphosphatidylcholine (DMPC). At the same time, another antimicrobial peptide, alamethicin, does not exert a similar effect on the DMPC microscopic dynamics. The melittin-altered lateral motion of DMPC at physiological temperature no longer resembles the fluid-phase behavior characteristic of functional membranes of the living cells. The disruptive effect demonstrated by melittin even at low concentrations reveals a new mechanism of antimicrobial action relevant in more realistic scenarios, when peptide concentration is not as high as would be required for pore formation, which may facilitate treatment with antimicrobial peptides.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Phase transformation dynamics guided alloy development for additive manufacturing

Fusion-based additive manufacturing technologies enable the fabrication of geometrically and compositionally complex parts unachievable by conventional manufacturing methods. However, the non-uniform and far-from-equilibrium heating/cooling conditions pose a significant challenge to consistently obtaining desirable phases in the as-printed parts. Here, in this study, we report a martensite stainless steel development guided by phase transformation dynamics revealed by in-situ high-speed, high-energy, high-resolution X-ray diffraction. This developed stainless steel consistently forms desired fully martensitic structure across a wide range of cooling rates (10 2 –10 7 °C/s), which enables direct printing of parts with fully martensitic structure. The as-printed material exhibits a yield strength of 1157 ± 23 MPa, comparable to its wrought counterpart after precipitation-hardening heat-treatment. The as-printed property is attributed to the fully martensitic structure and the fine precipitates formed during the intrinsic heat treatment in additive manufacturing. The phase transformation dynamics guided alloy development strategy demonstrated here opens the path for developing reliable, high-performance alloys specific for additive manufacturing.

17–4 PH stainless steel↗

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 OSTI2022

Dynamical phase-field model of coupled electronic and structural processes

Abstract Many functional and quantum materials derive their functionality from the responses of both their electronic and lattice subsystems to thermal, electric, and mechanical stimuli or light. Here we propose a dynamical phase-field model for predicting and modeling the dynamics of simultaneous electronic and structural processes and the accompanying mesoscale pattern evolution under static or ultrafast external stimuli. As an illustrative example of application, we study the transient dynamic response of ferroelectric domain walls excited by an ultrafast above-bandgap light pulse. We discover a two-stage relaxational electronic carrier evolution and a structural evolution containing multiple oscillational and relaxational components across picosecond to nanosecond timescales. The phase-field model offers a general theoretical framework which can be applied to a wide range of functional and quantum materials with interactive electronic and lattice orders and phase transitions to understand, predict, and manipulate their ultrafast dynamics and rich mesoscale evolution dynamics of domains, domain walls, and charges.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Orientational ordering, buckling, and dynamic transitions for vortices interacting with a periodic quasi-one-dimensional substrate

In this study, we examine the statics and dynamics of vortices in the presence of a periodic quasi-one-dimensional substrate, focusing on the limit where the vortex lattice constant is smaller than the substrate lattice period. As a function of the substrate strength and filling factor, within the pinned state, we observe a series of order-disorder transitions associated with buckling phenomena in which the number of vortex rows that fit between neighboring substrate maxima increases. These transitions coincide with steps in the depinning threshold, jumps in the density of topological defects, and changes in the structure factor. At the buckling transition, the vortices are disordered, while between the buckling transitions the vortices form a variety of crystalline and partially ordered states. In the weak substrate limit, the buckling transitions are absent and the vortices form an ordered hexagonal lattice that undergoes changes in its orientation with respect to the substrate as a function of vortex density. At intermediate substrate strength, certain ordered states appear that are correlated with peaks in the depinning force. Under an applied drive, the system exhibits a rich variety of distinct dynamical phases, including plastic flow, a density-modulated moving crystal, and moving floating solid phases. We also find a dynamic smectic-to-smectic transition in which the smectic ordering changes from being aligned with the substrate to being aligned with the external drive. The different dynamical phases can be characterized using velocity histograms and the structure factor. We discuss how these results are related to recent experiments on vortex ordering in thin films with periodic thickness modulations. In conclusion, our results should also be relevant for other types of systems such as ions, colloids, or Wigner crystals interacting with periodic quasi-one-dimensional substrates.

36 MATERIALS SCIENCE↗

NASA NTRS2003

Modeling Primary Breakup: A Three-Dimensional Eulerian Level Set/Vortex Sheet Method for Two-Phase Interface Dynamics

This paper is divided into four parts. First, the level set/vortex sheet method for three-dimensional two-phase interface dynamics is presented. Second, the LSS model for the primary breakup of turbulent liquid jets and sheets is outlined and all terms requiring subgrid modeling are identified. Then, preliminary three-dimensional results of the level set/vortex sheet method are presented and discussed. Finally, conclusions are drawn and an outlook to future work is given.

Herrmann, M.↗

NASA NTRSDate not supplied

Gas Phase Effects on Slosh Dynamics

Gas phase effects on slosh dynamics were quantified using computational fluid dynamics (CFD) simulation for a range of propellant and gas combinations. Historical slosh modeling using potential flow solutions typically neglects gas phase effects. Regardless, the results have been shown to compare well with slosh ground tests typically performed with water and air at standard temperature and pressure. CFD analysis reveals that as the liquid-to-gas density ratio decreases, slosh dynamics change due to the relative increase in gas inertia and thus influence on liquid motion. The result is a profound impact on slosh dynamics over certain parameter spaces particularly for liquid hydrogen. Gas phase effects on slosh dynamics should be considered in slosh models especially for liquid hydrogen propellant tanks.

Jacob M Brodnick↗

NASA NTRSDate not supplied

Gas Phase Effects on Slosh Dynamics

Jacob M Brodnick↗

NASA NTRSDate not supplied

Gas Phase Effects on Slosh Dynamics

Gas phase effects on slosh dynamics were quantified using computational fluid dynamics (CFD) simulation for a range of propellant and ullage gas combinations. Historical slosh modeling using potential flow solutions typically neglects gas phase effects. Regardless, the results have been shown to compare well with slosh ground tests typically performed with water and air at standard temperature and pressure. CFD analysis reveals that as the liquid-to-gas density ratio decreases, slosh dynamics change due to the relative increase in gas inertia and thus influence on liquid motion. The result is a profound impact on slosh dynamics over certain parameter spaces particularly for liquid hydrogen. Gas phase effects on slosh dynamics should be considered in slosh models especially for liquid hydrogen propellant tanks.

Jacob M Brodnick↗

DOE OSTI2025

Phase segregation dynamics in mixed-halide perovskites revealed by plunge-freeze cryo-electron microscopy

Mixed-halide lead perovskites, with photoexcited charge-carrier properties suitable for high-efficiency photovoltaics, hold significant promise for high-efficiency tandem solar cells. However, phase segregation under illumination, where an iodide-rich phase forms carrier trap states, remains a barrier to application. This study employs plunge-freeze cryoelectron microscopy to visualize nanoscale phase segregation dynamics in CsPb(Br x I 1–x ) 3 films. By rapidly freezing the illuminated samples, we preserve transient photoexcited ion distributions for high-resolution structural and compositional analysis at the nanoscale. Cryogenic scanning transmission electron microscopy (STEM) techniques (electron energy loss spectroscopy [EELS] and 4D-STEM) captured the dynamics of photo-induced iodine migration from grain boundaries to centers, identified the buildup of anisotropic strain, and captured the heterogeneous evolution of this process within a single grain. These findings provide insight into microscopic phase segregation mechanisms and their dynamics, enhancing our understanding of mixed-halide perovskite photostability.

42 ENGINEERING↗

DOE OSTI2014

Universality of phase transition dynamics: topological defects from symmetry breaking

In the course of a non-equilibrium continuous phase transition, the dynamics ceases to be adiabatic in the vicinity of the critical point as a result of the critical slowing down (the divergence of the relaxation time in the neighborhood of the critical point). This enforces a local choice of the broken symmetry and can lead to the formation of topological defects. The Kibble-Zurek mechanism (KZM) was developed to describe the associated nonequilibrium dynamics and to estimate the density of defects as a function of the quench rate through the transition. During recent years, several new experiments investigating formation of defects in phase transitions induced by a quench both in classical and quantum mechanical systems were carried out. At the same time, some established results were called into question. We review and analyze the Kibble-Zurek mechanism focusing in particular on this surge of activity, and suggest possible directions for further progress.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

X-ray diffraction study of phase transformation dynamics of Fe and Fe-Si alloys along the shock Hugoniot using an x-ray free electron laser

The x-ray free electron laser (XFEL) enables probing a highly compressed material response at the subnanosecond timescale. Here we exploit the ultrafast XFEL pulse to combine reflection x-ray diffraction and laser-driven shock compression to perform a study of the phase transformation and stability in Fe and Fe-Si alloys. Our approach enables us to observe that solid-solid phase transformations occur in Fe and Fe- Si 8.5 wt % in ≤ 130 ps at ~ 130 GPa; no transformation is observed in Fe- Si 16 wt % up to 110 GPa. Density functional theory calculations predict similar phase relations.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Gas-Phase Molecular Dynamics: Theoretical Studies In Spectroscopy and Chemical Dynamics

The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1977

Space shuttle orbiter digital data processing system timing sensitivity analysis OFT ascent phase

Dynamic loads were investigated to provide simulation and analysis of the space shuttle orbiter digital data processing system (DDPS). Segments of the ascent test (OFT) configuration were modeled utilizing the information management system interpretive model (IMSIM) in a computerized simulation modeling of the OFT hardware and software workload. System requirements for simulation of the OFT configuration were defined, and sensitivity analyses determined areas of potential data flow problems in DDPS operation. Based on the defined system requirements and these sensitivity analyses, a test design was developed for adapting, parameterizing, and executing IMSIM, using varying load and stress conditions for model execution. Analyses of the computer simulation runs are documented, including results, conclusions, and recommendations for DDPS improvements.

Lagas, J. J.↗

DOE OSTI2020

Dynamical quantum phase transitions of quantum spin chains with a Loschmidt-rate critical exponent equal to $\frac{1}{2}$

In this work, we describe a new universality class of dynamical quantum phase transitions of the Loschmidt amplitude of quantum spin chains off equilibrium criticality. We demonstrate that in many cases it is possible to change the conventional linear singularity of the Loschmidt rate function into a smooth peak by tuning one parameter of the quench protocol. Exactly at the point when this change-over occurs, the singularity of the Loschmidt rate function persists, with a critical exponent equal to $\frac{1}{2}$. The nonequilibrium renormalization group fixed point controlling this universality class is described. An asymptotically exact renormalization group recursion relation is derived around this fixed point to obtain the critical exponent.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Analytical model and dynamical phase-field simulation of terahertz transmission across ferroelectrics

Here, we theoretically investigate the steady-state transmission of continuous terahertz (THz) wave across a freestanding ferroelectric slab. Based on the Landau-Ginzburg-Devonshire theory of ferroelectrics and the coupled equations of motion for polarization and electromagnetic (EM) waves, we derive the analytical expressions of the frequency- and thickness-dependent dielectric susceptibility and transmission coefficient at the thin slab limit in the harmonic excitation regime. When the slab thickness is much smaller than the THz wavelength in the ferroelectric, the analytical predictions agree well with the numerical simulations from a dynamical phase-field model that incorporates the coupled dynamics of strain, polarization, and EM wave in multiphase systems. At larger thicknesses, the transmission is mainly determined by the frequency-dependent attenuation of THz waves in the ferroelectric and the formation of a standing polarization/THz wave. Our results advance the understanding of the interaction between THz wave and ferroelectrics and suggest the potential of exploiting ferroelectrics to achieve low-heat-dissipation, nonvolatile voltage modulation of THz transmission for high-data-rate wireless communication.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Coupled motion of asymmetrical tilt grain boundaries: Molecular dynamics and phase field crystal simulations

Previous simulation and experimental studies have shown that some grain boundaries (GBs) can couple to applied shear stresses and be moved by them, producing shear deformation of the lattice traversed by their motion. While this coupling effect has been well confirmed for symmetrical tilt GBs, little is known about the coupling ability of asymmetrical boundaries. In this work we apply a combination of molecular dynamics and phase field crystal simulations to investigate stress-driven motion of asymmetrical GBs between cubic crystals over the entire range of inclination angles. Our main findings are that the coupling effect exists for most of the asymmetrical GBs and that the coupling factor exhibits a non-trivial dependence on both the misorientation and inclination angles. This dependence is characterized by a discontinuous change of sign of the coupling factor, which reflects a transition between two different coupling modes over a narrow range of angles. Importantly, the magnitude of the coupling factor becomes large or divergent within this transition region, thereby giving rise to a sliding-like behavior. Our results are interpreted in terms of a diagram presenting the domains of existence of the two coupling modes and the transition region between them in the plane of misorientation and inclination angles. The simulations reveal some of the dislocation mechanisms responsible for the motion of asymmetrical tilt GBs. Furthermore, the results of this study compare favorably with existing experimental measurements and provide a theoretical ground for the design of future experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A multi-dimensional parametric study of variability in multi-phase flow dynamics during geologic CO 2 sequestration accelerated with machine learning

Successful geologic CO 2 storage projects depend on numerical simulations to predict reservoir performance during site selection, injection verification, and post-injection monitoring phases of the project. These numerical simulations solve non-linear sets of coupled partial differential equations, while accounting for multi-phase fluid dynamics on the basis of constitutive equations that are embedded into the solution scheme. As a consequence, individual simulations often require tens to hundreds of hours to complete on high-performance computing clusters. Moreover, laboratory experiments reveal that parametric functions for capillary pressure and relative permeability exhibit substantial variability, even within the same rock type. This combination of computational expense and wide-ranging parametric variability means that there remains substantial uncertainty in the behavior of multi-phase CO 2 -water systems, particularly in the context of feedbacks between relative permeability and capillary pressure. To bridge this knowledge gap, here we develop a novel workflow that utilizes physics-based numerical simulation to train an artificial neural network (ANN) emulator for interrogating the multivariate parameter space that governs both capillary pressure and relative permeability. With this approach, the ANN is trained to emulate both fluid pressure distribution and CO 2 saturation, which are then interrogated quantitatively to generate parametric response surface mappings with high-fidelity resolution. Results from this study initially show that capillary entry pressure is the dominant control on both CO 2 plume geometry and fluid pressure propagation when considering the combined effects of capillary pressure and relative permeability, particularly when phase interference is low and residual CO 2 saturation is high. Moreover, the ANN emulator provides tremendous computational speed-up by computing 2691 individual simulations in several minutes; whereas, the same simulation ensemble would have required ~3 years of simulation time using only physics-based simulation methods (25,000 times speed up).

58 GEOSCIENCES↗