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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Unfolding of the Villin Headpiece Domain: Revealing Structural Heterogeneity with Time‐Resolved X‐Ray Solution Scattering and Markov State Modeling

Understanding protein folding pathways is crucial to deciphering the principles of protein structure and function. Here, the unfolding dynamics of the 35‐residue villin headpiece (HP35) and a norleucine‐substituted variant (2F4K) using a combination of experimental and computational techniques is investigated. Time‐resolved X‐ray solution scattering coupled with equilibrium molecular dynamics simulations and Markov state modeling reveals distinct unfolding mechanisms between the two variants: HP35 and 2F4K. Specifically, HP35 exhibits a two‐state unfolding process, whereas an intermediate state is identified for the 2F4K mutant. A Markov state model constructed from simulations is used to map atomic‐level transitions to experimental observations, providing insights into the role of sequence variations in modulating folding pathways. The findings underscore the importance of integrating experimental and computational approaches to unravel protein unfolding mechanisms between heterogenous structural ensembles.

Nijhawan, Adam K. [Department of Chemistry Northwe↗
DOE OSTI2021

Ferroelectric phase-transition frustration near a tricritical composition point

Phase transition describes a mutational behavior of matter states at a critical transition temperature or external field. Despite the phase-transition orders are well sorted by classic thermodynamic theory, ambiguous situations interposed between the first- and second-order transitions were exposed one after another. Here, we report discovery of phase-transition frustration near a tricritical composition point in ferroelectric Pb(Zr 1-x Ti x )O 3 . Our multi-scale transmission electron microscopy characterization reveals a number of geometrically frustrated microstructure features such as self-assembled hierarchical domain structure, degeneracy of mesoscale domain tetragonality and decoupled polarization-strain relationship. Associated with deviation from the classic mean-field theory, dielectric critical exponent anomalies and temperature dependent birefringence data unveil that the frustrated transition order stems from intricate competition of short-range polar orders and their decoupling to long-range lattice deformation. With supports from effective Hamiltonian Monte Carlo simulations, our findings point out a potentially universal mechanism to comprehend the abnormal critical phenomena occurring in phase-transition materials.

42 ENGINEERING↗
DOE OSTI2026

Structure of domain walls in chiral spin liquids

The chiral spin liquid is a canonical state of quantum spins combining topological and symmetry-breaking order, and possible experimental realizations have attracted growing interest. We examine the physics at interfaces between chiral spin liquid domains of opposite chirality. We show that a self-consistent mean-field description of spinons remains possible in the vicinity of a domain wall and use this to formulate a Ginzburg–Landau theory of the domain wall. The bulk of a chiral spin liquid contains gapped spinon excitations and gauge fluctuations, set by a finite spinon mass and a nonzero spinon Chern number. A third class of excitations consists of amplitude fluctuations of the spinon hoppings, which admit a geometric interpretation in terms of effective vielbein fields. These fluctuations are usually neglected because they are irrelevant for a homogeneous chiral spin liquid and are suppressed in standard large- N treatments. Going beyond the purely topological Chern–Simons limit, we incorporate these fluctuations into an effective field theoretic framework and show that they generate momentum-dependent corrections, including Chern–Simons-like linear terms and higher-order contributions, beyond the universal topological limit. We then analyze nontopological properties, including domain wall tension and edge velocity, and explain how they modify observables relative to the uniform case. These results connect measurable, nonuniversal quantities such as domain wall width, domain wall tension, and edge velocity to microscopic parameters and provide concrete targets for experiments.

domain walls↗
DOE OSTI2016

Investigation of optical properties of epitaxial yttrium iron garnet films

In work we investigated yttrium iron garnet epitaxial films with a thickness of 10 µm and 55 µm which were grown on the surface of garnet substrate. Using the polarizing microscopy method the branching domain structure of films was shown with the period of domains 21.5 µm and 42.5 µm. Disappearance of domains at presence of an external magnetic field up to 100 Oe was noted. The optical transmission of films for the polarized beam of HeNe laser is investigated and zero diffraction order and odd diffraction rings orders were shown. Interconnection of the period of chaotically oriented domains with angles of axially symmetric diffraction rings orders was shown. Diffraction patterns at various longitudinal magnetic fields are investigated. Disappearance of odd diffraction orders and increasing in intensity of zero diffraction order were fixed. Optical transmission of epitaxial films was measured in range of 500 - 900 nm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Imaging and characterization of conducting ferroelectric domain walls by photoemission electron microscopy

High-resolution X-ray photoemission electron microscopy (X-PEEM) is a well-established method for imaging ferroelectric domain structures. Here, we expand the scope of application of X-PEEM and demonstrate its capability for imaging and investigating domain walls in ferroelectrics with high spatial resolution. Using ErMnO{sub 3} as test system, we show that ferroelectric domain walls can be visualized based on photo-induced charging effects and local variations in their electronic conductance can be mapped by analyzing the energy distribution of photoelectrons. Our results open the door for non-destructive, contact-free, and element-specific studies of the electronic and chemical structure at domain walls in ferroelectrics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Periodic magnetic structures generated by spin–polarized currents in nanostripes

The influence of a transverse spin–polarized current on long ferromagnetic nanostripes is studied numerically. The magnetization behavior is analyzed for all range of the applied currents, up to the saturation. It is shown that the saturation current is a nonmonotonic function of the stripe width. A number of stable periodic magnetization structures are observed below the saturation. Type of the periodical structure depends on the stripe width. Besides the one–dimensional domain structure, typical for narrow wires, and the two–dimensional vortex–antivortex lattice, typical for wide films, a number of intermediate structures are observed, e.g., cross–tie and diamond state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Evidence for small-molecule-mediated loop stabilization in the structure of the isolated Pin1 WW domain

Two structures of a small protein with a defined tertiary fold, the isolated Pin1 WW domain, have been determined via racemic crystallization with small-molecule additives. These additives, which are either racemic or achiral, appear to stabilize a dynamic loop region of the structure. The human Pin1 WW domain is a small autonomously folding protein that has been useful as a model system for biophysical studies of β-sheet folding. This domain has resisted previous attempts at crystallization for X-ray diffraction studies, perhaps because of intrinsic conformational flexibility that interferes with the formation of a crystal lattice. Here, the crystal structure of the human Pin1 WW domain has been obtained via racemic crystallization in the presence of small-molecule additives. Both enantiomers of a 36-residue variant of the Pin1 WW domain were synthesized chemically, and the l- and d-polypeptides were combined to afford diffracting crystals. The structural data revealed packing interactions of small carboxylic acids, either achiral citrate or a d,l mixture of malic acid, with a mobile loop region of the WW-domain fold. These interactions with solution additives may explain our success in crystallization of this protein racemate. Molecular-dynamics simulations starting from the structure of the Pin1 WW domain suggest that the crystal structure closely resembles the conformation of this domain in solution. The structural data presented here should provide a basis for further studies of this important model system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Polarization reversal and domain kinetics in magnesium doped stoichiometric lithium tantalate

The polarization reversal process has been studied in 1 mol. % MgO doped stoichiometric lithium tantalate (LT) single crystal. The revealed stages of domain structure evolution represent (1) continuous nucleation and growth of isolated hexagonal domains with walls oriented along Y directions and (2) continuous motion of the plane domain walls stimulated by merging with isolated domains. The activation field dependence of the switching time has been revealed. The coercive field for quasi-static switching is about 150 V/mm. The bulk screening process has been analyzed. The main parameters of the switching process have been compared with other representatives of LT family.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Local rhombohedral symmetry in Tb{sub 0.3}Dy{sub 0.7}Fe{sub 2} near the morphotropic phase boundary

The recently reported morphotropic phase boundary (MPB) in a number of giant magnetostrictive materials (GMMs) has drawn considerable interest to the local symmetry/structure near MPB region of these materials. In this letter, by in-situ X-ray diffraction and AC magnetic susceptibility measurements, we show that Tb{sub 0.3}Dy{sub 0.7}Fe{sub 2}, the typical composition of Terfenol-D GMMs, has coexistence of rhombohedral and tetragonal phases over a wide temperature range in the vicinity of MPB. High resolution transmission electron microscopy provides direct evidence for local rhombohedral symmetry of the ferromagnetic phase and reveals regular-shaped nanoscale domains below 10 nm. The nano-sized structural/magnetic domains are hierarchically inside a single micron-sized stripe-like domain with the same average magnetization direction. Such domain structures are consistent with the low magnetocrystalline anisotropy and easy magnetic/structural domain switching under magnetic field, thus generating large magnetostriction at low field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗