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At least 397 records · Page 22

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NASA NTRS2006

Computer Modeling of Protocellular Functions: Peptide Insertion in Membranes

Lipid vesicles became the precursors to protocells by acquiring the capabilities needed to survive and reproduce. These include transport of ions, nutrients and waste products across cell walls and capture of energy and its conversion into a chemically usable form. In modem organisms these functions are carried out by membrane-bound proteins (about 30% of the genome codes for this kind of proteins). A number of properties of alpha-helical peptides suggest that their associations are excellent candidates for protobiological precursors of proteins. In particular, some simple a-helical peptides can aggregate spontaneously and form functional channels. This process can be described conceptually by a three-step thermodynamic cycle: 1 - folding of helices at the water-membrane interface, 2 - helix insertion into the lipid bilayer and 3 - specific interactions of these helices that result in functional tertiary structures. Although a crucial step, helix insertion has not been adequately studied because of the insolubility and aggregation of hydrophobic peptides. In this work, we use computer simulation methods (Molecular Dynamics) to characterize the energetics of helix insertion and we discuss its importance in an evolutionary context. Specifically, helices could self-assemble only if their interactions were sufficiently strong to compensate the unfavorable Free Energy of insertion of individual helices into membranes, providing a selection mechanism for protobiological evolution.

Rodriquez-Gomez, D.↗

NASA NTRS2012

Statistical Theory of the Ideal MHD Geodynamo

A statistical theory of geodynamo action is developed, using a mathematical model of the geodynamo as a rotating outer core containing an ideal (i.e., no dissipation), incompressible, turbulent, convecting magnetofluid. On the concentric inner and outer spherical bounding surfaces the normal components of the velocity, magnetic field, vorticity and electric current are zero, as is the temperature fluctuation. This allows the use of a set of Galerkin expansion functions that are common to both velocity and magnetic field, as well as vorticity, current and the temperature fluctuation. The resulting dynamical system, based on the Boussinesq form of the magnetohydrodynamic (MHD) equations, represents MHD turbulence in a spherical domain. These basic equations (minus the temperature equation) and boundary conditions have been used previously in numerical simulations of forced, decaying MHD turbulence inside a sphere [1,2]. Here, the ideal case is studied through statistical analysis and leads to a prediction that an ideal coherent structure will be found in the form of a large-scale quasistationary magnetic field that results from broken ergodicity, an effect that has been previously studied both analytically and numerically for homogeneous MHD turbulence [3,4]. The axial dipole component becomes prominent when there is a relatively large magnetic helicity (proportional to the global correlation of magnetic vector potential and magnetic field) and a stationary, nonzero cross helicity (proportional to the global correlation of velocity and magnetic field). The expected angle of the dipole moment vector with respect to the rotation axis is found to decrease to a minimum as the average cross helicity increases for a fixed value of magnetic helicity and then to increase again when average cross helicity approaches its maximum possible value. Only a relatively small value of cross helicity is needed to produce a dipole moment vector that is aligned at approx.10deg with the rotation axis.

Shebalin, J. V.↗

DOE OSTI2024

Assembly of short amphiphilic peptoids into nanohelices with controllable supramolecular chirality

Abstract A long-standing challenge in bioinspired materials is to design and synthesize synthetic materials that mimic the sophisticated structures and functions of natural biomaterials, such as helical protein assemblies that are important in biological systems. Herein, we report the formation of a series of nanohelices from a type of well-developed protein-mimetics called peptoids. We demonstrate that nanohelix structures and supramolecular chirality can be well-controlled through the side-chain chemistry. Specifically, the ionic effects on peptoids from varying the polar side-chain groups result in the formation of either single helical fiber or hierarchically stacked helical bundles. We also demonstrate that the supramolecular chirality of assembled peptoid helices can be controlled by modifying assembling peptoids with a single chiral amino acid side chain. Computational simulations and theoretical modeling predict that minimizing exposure of hydrophobic domains within a twisted helical form presents the most thermodynamically favorable packing of these amphiphilic peptoids and suggests a key role for both polar and hydrophobic domains on nanohelix formation. Our findings establish a platform to design and synthesize chiral functional materials using sequence-defined synthetic polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Directed self-assembly of chiral liquid crystals into biomimetic bouligand structures in thin film

The Bouligand structure, renowned for its helicoidal arrangement and enhanced mechanical properties, has attracted significant research interest for its ability to impart enhanced strength to intrinsically soft materials. Biomimetic approaches have centered on fibrous structures in bulk materials, but translating this architecture into thin-film regime for miniaturized-wearable devices with programmable functions remains challenging. Here, we direct the self-assembly of cholesteric liquid crystals (CLCs) into hierarchical helical structures using chemically patterned surfaces. Alternating surface anchoring regions align uniform lying-down helices at the nanoscale, guiding a secondary microscale helical structure exhibiting both left- and right-handed twists. This mimetic Bouligand structure in CLCs enables optical modulation under applied field and strain with enhanced mechanical response. Simulations reveal the structural evolution from initial Bouligand configuration in LC layers to alternating twist helices. This research provides a basis for designing and manufacturing miniaturized or wearable devices with nanometer-scale precision in regulating electro-optical and mechanical properties. Bouligand structures, which offer strength in natural materials, are of interest but difficult to obtain. Here, the authors report the development of such structures by directed self-assembly of cholesteric single crystals into hierarchical helical structures, with the secondary structure having right and left-handed twists.

Bouligand structure↗

DOE OSTI2025

Chiral microwave nonreciprocity demonstrated via Rayleigh and Sezawa modes supported in an Al 0.58 ⁢Sc 0.42 ⁢N/4⁢H–Si⁢C platform

Chirality plays a crucial role in the helicity mismatch between surface acoustic waves and magnetic spin waves, leading to nonreciprocal transmission of acoustic power for coupled magnetoacoustic modes. Acoustic modes with both longitudinal and shear strain exhibit elliptical particle displacements, making them chiral, and different acoustic modes can exhibit different helicities of this elliptical particle displacement. Here, we study chiral acoustic modes with different helicities supported on the same piezoelectric platform and their interaction with magnetic spin waves. Our study demonstrates that the nonreciprocal transmission of acoustic power is driven by the helicity mismatch effect and, specifically, that the handedness of the nonreciprocity is based on whether the surface acoustic wave has retrograde (Rayleigh mode) or prograde (Sezawa mode) elliptical particle displacement with respect to the propagation direction. We found the transmission nonreciprocity to be significant, with 7.3 dB/mm for the retrograde particle displacement (Rayleigh mode at 2.358 GHz) and 3.3 dB/mm for prograde particle displacement (Sezawa mode at 3.112 GHz). Furthermore, this work highlights that piezoelectric platforms can be engineered to support acoustic modes with opposite helicities to enable frequency-selective nonreciprocal radiofrequency and microwave components, such as isolators and circulators, through coupled acoustic spin wave interactions.

42 ENGINEERING↗

NASA NTRS1977

Gravitational scattering of zero-rest-mass plane waves

The Feyman-diagram technique is used to calculate the differential cross sections for the scattering of zero-rest-mass plane waves of spin 0, 1, and 2 by linearized Schwarzschild and Kerr geometries in the long-wavelength weak-field limit. It is found that the polarization of right (or left) circularly polarized electromagnetic waves is unaffected by the scattering process (i.e., helicity is conserved) and that the two helicity (polarization) states of the photon are scattered differently by the Kerr geometry. This coupling between the photon helicity and the angular momentum of the scatterer also leads to a partial polarization of unpolarized incident light. For gravitational waves, on the other hand, there is neither helicity conservation nor helicity-dependent scattering; the angular momentum of the scatterer has no polarizing effect on incident unpolarized gravitational waves.

De Logi, W. K.↗

NASA NTRS1982

Calculation of a mirror asymmetric effect in electron scattering from chiral targets

A dynamical calculation is presented of the helicity induced in an initially unpolarized electron beam after elastic scattering from an optically active medium, a process analogous to the circular polarization induced in unpolarized light following Rayleigh scattering from chiral targets. The calculation is based on the bound helical electron model of a chiral molecule, according to which the major contribution to the helicity is provided by the perturbation of the electron bound state by the spin-orbit interaction of the bound electrons moving in the electric field of the molecular core. The net helicity acquired is found to depend directly on a molecular asymmetry factor and the square of the atomic number of the heaviest atom in an asymmetric environment. For the case of carbon, the induced helicity is on the order of 0.00001, which would account for its lack of observation in a recent experiment. Results may have implications for the origin of optical activity in biological molecules by the differential ionization of D and L isomers by beta-decay electrons.

Rich, A.↗

NASA NTRS1990

The effect of swirl recovery vanes on the cruise noise of an advanced propeller

The SR-7A propeller was acoustically tested with and without downstream swirl recovery vanes to determine if any extra noise was caused by the interaction of the propeller wakes and vortices with these vanes. No additional noise was observed at the cruise condition over the angular range tested. The presence of the swirl recovery vanes did unload the propeller and some small peak noise reductions were observed from lower propeller loading noise. The propeller was also tested alone to investigate the behavior of the peak propeller noise with helical tip Mach number. As observed before on other propellers, the peak noise first rose with helical tip Mach number and then leveled off or decreased at higher helical tip Mach numbers. Detailed pressure-time histories indicate that a portion of the primary pressure pulse is progressively cancelled by a secondary pulse as the helical tip Mach number is increased. This cancellation appears to be responsible for the peak noise behavior at high helical tip Mach numbers.

Dittmar, James H.↗

NASA NTRS1990

The effect of swirl recovery vanes on the cruise noise of an advanced propeller

Dittmar, James H.↗

NASA NTRS1992

Electrorepulsive actuator

The invention is a linear actuator that operates under the principle that like charges repel and opposite charges attract. The linear actuator consists of first and second pairs of spaced opposed conductors where one member of each pair of conductors is attached to a fixed member, and where the other member of each pair of conductors is attached to a movable member such as an elongated rod. The two pairs of spaced conductors may be provided in the form of two spacedly interwound helical vanes where the conductors are located on the opposite sides of the two helical vanes. One helical vane extends inwardly from a housing and the other helical vane extends outwardly from an elongated rod. The elongated rod may be caused to move linearly with respect to the housing by applying appropriate charges of like or opposite polarity to the electrical conductors on the helical vanes.

Collins, Earl R., Jr.↗

NASA NTRS1994

Nonlinear evolution of the coronal magnetic field under reconnective relaxation

Recently, Vekstein et al. (Vekstein, Priest, & Steele 1993) have developed a model for coronal heating in which the corona responds to photospheric footpoint motions by small-scale reconnection events that bring about a relaxed state while conserving magnetic helicity but not field-line connectivity. Vekstein et al. consider a partially open field configuration in which magnetic helicity is ejected to infinity on open field lines but retained in the closed-field region. Under this scheme, they describe the evolution of an initially potential field, in response to helicity injection, in the linear regime. The present work uses numerical calculations to extend the model of Vekstein et al. into the fully nonlinear regime. The results show a rise and bulging of the field lines of the closed-field region with increasing magnetic helicity, to a point where further solutions are impossible. We interpret these solution-sequence endpoints as indicating a possible loss of equilibrium, in the sense that a relaxed equilibrium state may no longer be available to the corona when sufficient helicity has been injected. The rise and bulging behavior is reminiscent of what is observed in a helmet streamer just before the start of a coronal mass ejection (CME), and so our model suggests that a catastrophic loss of magnetic equilibrium might be the initiation mechanism for CMEs. We also find that some choices of boundary conditions can result in qualitative changes in the magnetic topology, with the appearance of magnetic islands. Whether or not this behavior occurs depends on the relative strengths of the fields in the closed- and open-field regions; in particular, island formation is most likely when the open field (which is potential) is strong and thus acts to confine the force-free closed field. Finally, we show that the energy released through reconnective relaxation can be a substantial fraction of the magnetic energy injected into the corona through footpoint motions and may be sufficient for heating the corona above active regions.

Wolfson, R.↗

NASA NTRS2000

Molecular View of Protein Crystal Growth: Molecular Interactions, Surface Reconstruction and Growth Mechanism

Studies of the growth and molecular packing of tetragonal lysozyme crystals suggest that there is an underlying molecular growth mechanism, in addition to the classical one involving screw dislocation/2D) nucleation growth. These crystals are constructed by strongly bonded molecular chains forming helices about the 43 axes. The helices are connected to each other by weaker bonds. Crystal growth proceeds by the formation of these 4(sub 3) helices, which would explain some unexpected observations by earlier investigators, such as bimolecular growth steps on the (110) face. Another consequence of these molecular considerations is that only one of two possible packing arrangements could occur on the crystal faces and that their growth unit was at least a tetramer corresponding to the 4(sub 3) helix. Two new high resolution atomic force microscopy (AFM) techniques were developed to directly confirm these predictions on tetragonal lysozyme crystals. Most earlier investigations of protein crystal growth with AFM were in the low resolution mode which is adequate to investigate the classical growth mechanisms, but cannot resolve molecular features and mechanisms. Employing the first of the newly developed techniques, high resolution AFM images of the (110) face were compared with the theoretically constructed images for the two possible packing arrangements on this face. The prediction that the molecular packing arrangement of these faces corresponded to that for complete 4(sub 3) helices was confirmed in this manner. This investigation also showed the occurrence of surface reconstruction on protein crystals. The molecules on the surface of the (110) face were found to pack closer along the 4(sub 3) axes than those in the interior. The second new AFM technique was used to follow the growth process by measuring the dimensions of individual growth units on the (110) face. Linescans across a growth step, performed near the saturation limit of the crystals, allowed the growth unit dimensions to be measured as they were being incorporated into the crystal. These measurements showed that growth on the (110) face proceeded by the formation of new 4(sub 3) helices from the addition of many growth units of at least tetramer size. This is the first time that a time-resolved AFM technique has been used to observe individual molecular events during crystal growth.

Nadarajah, Arunan↗

NASA NTRS2001

Structural models of the MscL gating mechanism

Three-dimensional structural models of the mechanosensitive channel of large conductance, MscL, from the bacteria Mycobacterium tuberculosis and Escherichia coli were developed for closed, intermediate, and open conformations. The modeling began with the crystal structure of M. tuberculosis MscL, a homopentamer with two transmembrane alpha-helices, M1 and M2, per subunit. The first 12 N-terminal residues, not resolved in the crystal structure, were modeled as an amphipathic alpha-helix, called S1. A bundle of five parallel S1 helices are postulated to form a cytoplasmic gate. As membrane tension induces expansion, the tilts of M1 and M2 are postulated to increase as they move away from the axis of the pore. Substantial expansion is postulated to occur before the increased stress in the S1 to M1 linkers pulls the S1 bundle apart. During the opening transition, the S1 helices and C-terminus amphipathic alpha-helices, S3, are postulated to dock parallel to the membrane surface on the perimeter of the complex. The proposed gating mechanism reveals critical spatial relationships between the expandable transmembrane barrel formed by M1 and M2, the gate formed by S1 helices, and "strings" that link S1s to M1s. These models are consistent with numerous experimental results and modeling criteria.

NASA Discipline Cell Biology↗

DOE OSTI2026

Three-State Electrochiroptical Switches Derived from Chiral Stable Carbenes

Chiral redox switches have been used to develop stimuli-responsive materials and organic electronics wherein small molecule chirality produces new functionality. Despite the widespread use of stable carbenes in redox-active materials and asymmetric synthesis, their integration into chiral redox switches remains largely unexplored. Herein, we show that chiral stable carbenes can be used to construct helically chiral overcrowded alkenes which function as three-state electrochiroptical switches. Redox-driven (de)aromatization triggers the reversible exchange of helical and axial chirality via a helically chiral π-radical cation. Due to dramatic changes in both electronic and geometric structure, including the inversion of helical chirality, each state exhibits distinct chiroptical properties. As a proof of concept, we demonstrate multiple cycles of electrochemical ON–OFF switching and sign inversion of the electronic circular dichroism response. Overall, this work establishes chiral stable carbenes as promising building blocks for chiral and redox-switchable materials.

Chirality↗

DOE OSTI2024

Polarized dipole scattering amplitudes meet the valence quark model

The recently revised small- x helicity evolution [], resumming the double-logarithmic factor, α s ln 2 ( 1 / x ) , allows for the study of helicity distributions of quarks and gluons at small Bjorken x , corresponding to high center-of-mass energy. In this work, we calculate the moderate- x initial conditions in the regime, α s ln 2 ( 1 / x ) ∼ 1 , for the small- x helicity evolution using a light-front valence quark model of the proton, which provides additional physical information about the target. The perturbative emission and absorption of a gluon by the valence quarks are also included. The results, given in Eqs. (35), provide a new set of initial conditions with a significantly reduced number of free parameters than conventional models []. Consequently, the predictive power of small- x helicity evolution is expected to improve once the initial conditions from this work are incorporated. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

EMT-TS Hybrid Simulation for Large Power Grids Considering IBR-Driven Dynamics

The escalating integration of inverter-based resources (IBRs) poses new challenges to power systems by introducing fast dynamics with higher frequencies, which may need to be simulated by an electromagnetic transient (EMT) program. As an alternative to conducting EMT simulations for the entire system, which is typically time consuming, hybrid simulation between EMT and phasor-domain transient stability (TS) can greatly reduce the computational burden while preserving the detailed fast dynamics in the EMT zone. This paper establishes an EMT-TS hybrid simulation platform using open-source tools, specifically ParaEMT, GridPACK, and HELICS, which are the EMT simulator, TS simulator, and interface framework, respectively. Case studies on the 240-bus Western Electricity Coordinating Council (WECC) system demonstrate that the developed ParaEMT-HELICS-GridPACK hybrid simulator can accurately capture both slow electromechanical and fast IBR-driven dynamics with a 2.4x speedup.

electromagnetic transient↗

DOE OSTI2025

Turbulent Heating in Collisionless Low-beta Plasmas: Imbalance, Landau Damping, and Electron–Ion Energy Partition

An understanding of how turbulent energy is partitioned between ions and electrons in weakly collisional plasmas is crucial for modeling many astrophysical systems. Using theory and simulations of a four-dimensional reduced model of low-beta gyrokinetics (the “Kinetic Reduced Electron Heating Model”), we investigate the dependence of collisionless heating processes on plasma beta and imbalance (normalized cross-helicity). These parameters are important because they control the helicity barrier, the formation of which divides the parameter space into two distinct regimes with remarkably different properties. In the first, at lower beta and/or imbalance, the absence of a helicity barrier allows the cascade of injected power to proceed to small (perpendicular) scales, but its slow cascade rate makes it susceptible to significant electron Landau damping, in some cases leading to a marked steepening of the magnetic spectra on scales above the ion Larmor radius. In the second, at higher beta and/or imbalance, the helicity barrier halts the cascade, confining electron Landau damping to scales above the steep “transition-range” spectral break, resulting in dominant ion heating. We formulate quantitative models of these processes that compare well to simulations in each regime, and combine them with results of previous studies to construct a simple formula for the electron–ion heating ratio as a function of beta and imbalance. This model predicts a “winner takes all” picture of low-beta plasma heating, where a small change in the fluctuations' properties at large scales (the imbalance) can cause a sudden switch between electron and ion heating.

Interplanetary turbulence↗

NASA NTRS1982

Noise of the 10-bladed, 40 deg swept SR-6 propeller in a wind tunnel

The noise generated by supersonic helical-tip-speed propellers is a likely cabin environment problem for future airplanes powered by these propellers. Three propeller models with different tip sweeps. SR-1M, SR-2, and SR-3, designed for 244 m/sec (800 ft/sec) tip speed at a flight Mach number of 0.8 were previously tested in the NASA Lewis 8- by 6-Foot Wind Tunnel. In order to investigated another design point condition, the SR-6 propeller was designed for 213 m-sec (700 ft/sec) tip speed at a flight Mach number of 0.8. The noise data from this propeller are reported herein. Curves of blade passing frequency noise versus tip Mach number (at constant advance ratio) showed that the SR-6 propeller behaved similarly to the SR-1M propeller. The noise of the SR-6 propeller at its design condition, helical tip Mach number of 1.07, is approximately 3 dB quieter than the SR-2 propeller at its higher design helical tip Mach number of 1.15, but about 2.5 dB noisier than SR-3 at its design condition. The helical tip Mach number shift of the steep noise rise followed the same progression as the blade sweep angle for all of the propellers. When operated at the SR-3 design point, the SR-6 propeller was approximately 1.5 dB quieter than SR-2 and 4 dB noisier than SR-3.

Dittmar, J. H.↗