SEARCH · Search NASA

Results for “Chiral Dynamics”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 253 records · Page 14

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Leptogenesis in automatic Nelson-Barr models

In this study, we numerically show that automatic Nelson-Barr models with new chiral fermions can simultaneously solve the strong CP problem and generate the observed baryon asymmetry via high-scale leptogenesis. In these models, all CP violation arises from a single spontaneous symmetry-breaking scale, linking the origin of quark and lepton CP phases. Using conservative assumptions and minimal dynamics, we identify a viable parameter window where successful leptogenesis occurs without spoiling the quality of the strong CP solution. Models with vector-like fermions face tension within this leptogenesis scenario. A key prediction is a correlation between the baryon asymmetry and the induced QCD vacuum angle shift. Remarkably, we find that the majority of the available parameter space is within reach of current and future nucleon EDM experiments.

CP violation↗

DOE OSTI2021

Molecular Insight into the β-Sheet Twist and Related Morphology of Self-Assembled Peptide Amphiphile Ribbons

Self-assembly of high-aspect-ratio filaments containing β-sheets has attracted much attention due to potential use in bioengineering and biomedicine. However, precisely predicting the assembled morphologies remains a grand challenge because of insufficient understanding of the self-assembly process. We employed an atomistic model to study the self-assembly of peptide amphiphiles (PAs) containing valine–glutamic acid (VE) dimeric repeats. By changing of the sequence length, the assembly morphology changes from flat ribbon to left-handed twisted ribbon, implying a relationship between β-sheet twist and strength of interstrand hydrogen bonds. The calculations are used to quantify this relationship including both magnitude and sign of the ribbon twist angle. Interestingly, a change in chirality is observed when we introduce the RGD epitope into the C-terminal of VE repeats, suggesting arginine and glycine’s role in suppressing right-handed β-sheet formation. Furthermore, this study provides insight into the relationship between β-sheet twist and self-assembled nanostructures including a possible design rule for PA self-assembly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2000

Temperature Dependence of the Thermal Conductivity of Single Wall Carbon Nanotubes

The thermal conductivity of several single wall carbon nanotubes (CNT) has been calculated over a temperature range of 100-500 K using molecular dynamics simulations with Tersoff-Brenner potential for C-C interactions. In all cases, starting from similar values at 100K, thermal conductivities show a peaking behavior before falling off at higher temperatures. The peak position shifts to higher temperatures for nanotubes of larger diameter, and no significant dependence on the tube chirality is observed. It is shown that this phenomenon is due to onset of Umklapp scattering, which shifts to higher temperatures for nanotubes of larger diameter.

Osman, Mohamed A.↗

DOE OSTI2021

Electroweak-like baryogenesis with new chiral matter

We propose a framework where a phase transition associated with a gauge symmetry breaking that occurs (not far) above the electroweak scale sets a stage for baryogenesis similar to the electroweak baryogenesis in the Standard Model. A concrete realization utilizes the breaking of SU(2) R × U(1) X → U(1) Y . New chiral fermions charged under the extended gauge symmetry have nonzero lepton numbers, which makes the B - L symmetry anomalous. The new lepton sector contains a large flavor-dependent CP violation, similar to the Cabibbo-Kobayashi-Maskawa phase, without inducing sizable electric dipole moments of the Standard Model particles. A bubble wall dynamics associated with the first-order phase transition and SU(2) R sphaleron processes generate a lepton asymmetry, which is transferred into a baryon asymmetry via the ordinary electroweak sphaleron process. Unlike the Standard Model electroweak baryogenesis, the new phase transition can be of the strong first order and the new CP violation is not significantly suppressed by Yukawa couplings, so that the observed asymmetry can be produced. The model can be probed by collider searches for new particles and the observation of gravitational waves. One of the new leptons becomes a dark matter candidate. The model can be also embedded into a left-right symmetric theory to solve the strong CP problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Ultrafast valley polarization in bilayer graphene

We study theoretically the interaction of a bilayer graphene with a circularly polarized ultrafast optical pulse of a single oscillation at an oblique incidence. The normal component of the pulse breaks the inversion symmetry of the system and opens up a dynamical bandgap due to which a valley-selective population of the conduction band becomes sensitive to the angle of incident of the pulse. We show that the magnitude of the valley polarization can be controlled by the angle of incidence, the amplitude, and the angle of in-plane polarization of the chiral optical pulse. Subsequently, a sequence of a circularly polarized pulse followed by a linearly polarized femtosecond-long pulse can be used to control and probe the valley polarization created by the preceding pulse. Our protocol provides a favorable platform to design ultrafast all-optical valleytronic information processing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Thermalization at low temperatures via weakly damped multisite baths

We study the thermalization properties of one-dimensional open quantum systems coupled to baths at their boundary. The baths are driven to their thermal states via Lindblad operators, while the system undergoes Hamiltonian dynamics. We specifically consider multisite baths and investigate the extent to which the late-time steady state resembles a Gibbs state at some controllable temperature set by the baths. We study three models: a noninteracting fermion model accessible via free-fermion technology, and two interacting models, the XZ model and the chiral clock model, which are accessible via tensor network methods. We show that, by tuning towards the weak coupling and slow relaxation limits, one can engineer low temperatures in the bulk of the system provided the bath size is big enough. Here, we use this capability to study energy transport in the XZ model at lower temperatures than previously reported. Our work paves the way for future studies of interacting open quantum systems at low temperatures.

1-dimensional spin chains↗

DOE OSTI2023

Activity-induced propulsion and separation of passive chiral particles in liquids

Recent literature shows that chiral particles driven by vorticity gradients of a base Newtonian liquid can separate only in nonlinear or nonstationary flows. Here, we show that a base Newtonian liquid endowed with rotational degrees of freedom, can give rise to chiral particle propulsion and separation even in the Stokes flow approximation. We consider active mechanisms generating spatially inhomogeneous vorticity in the base liquid in a channel such as a magnetic torque, a pressure gradient and a sliding wall. These mechanisms generate regions of spatially inhomogeneous vorticity maintained by the internal angular momentum, propelling the chiral particles according to their handedness. Similar conclusions can be reached when one of the channel walls is replaced by a free surface acted on by surface shear. This behavior is in contrast to the case of standard Newtonian liquids where chiral particle propulsion generated by vorticity gradients is not possible in Stokes flow. Furthermore, this effect can find applications in industry, biology and medicine.

42 ENGINEERING↗

DOE OSTI2023

Manipulating Growth and Propagation of Correlations in Dipolar Multilayers: From Pair Production to Bosonic Kitaev Models

Here, we study the nonequilibrium dynamics of dipoles confined in multiple stacked two-dimensional layers realizing a long-range interacting quantum spin 1/2 XXX model. We demonstrate that strong in-plane interactions can protect a manifold of collective layer dynamics. This then allows us to map the many-body spin dynamics to bosonic models. In a bilayer configuration we show how to engineer the paradigmatic two-mode squeezing Hamiltonian known from quantum optics, resulting in exponential production of entangled pairs and generation of metrologically useful entanglement from initially prepared product states. In multilayer configurations we engineer a bosonic variant of the Kitaev model displaying chiral propagation along the layer direction. Our study illustrates how the control over interactions, lattice geometry, and state preparation in interacting dipolar systems uniquely afforded by AMO platforms such as Rydberg and magnetic atoms, polar molecules, or trapped ions allows for the control over the temporal and spatial propagation of correlations for applications in quantum sensing and quantum simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Inversion of dynamical Bragg intensities to complex structure factors by iterated projections. For Ultramic. 2020. ("Pico" Festschrift, May 2021)

We discuss a method for recovering complex structure factors from many simultaneously excited Bragg beam intensities is described. The method is applied to simulated transmission electron diffraction data over a wide range of crystal thickness and beam energies. The method is based on iterated projections between structure and scattering matrices, which are related by a matrix unitary transformation, exponential, which we invert. The algorithm removes multiple-scattering perturbations from diffraction data and might be extended to other fields, including X-ray and neutron diffraction and cryo-electron microscopy. Because coherent multiple scattering involves interference between Bragg beams, the method also solves the phase problem. Unlike dynamical inversion from electron microscope images or ptychography data, the method, which starts with Bragg beam intensities, provides complex structure factors unaffected by focusing errors or resolution limitations imposed by lenses. We provide inversions from simulated data with 441 simultaneously excited Bragg beams over a range of thickness and beam energy. We discuss the retrieval of chirality information from enantiomorphs, the efficient incorporation of symmetry information using the irreducible representation of the group of structure matrices, and the effect of HOLZ lines to provide three-dimensional information.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Hierarchical Self-Assembly Pathways of Peptoid Helices and Sheets

Peptoids (N-substituted glycines) are a class of tailorable synthetic peptidomic polymers. Amphiphilic diblock peptoids have been engineered to assemble 2D crystalline lattices with applications in catalysis and molecular separations. Assembly is induced in an organic solvent/water mixture by evaporating the organic phase, but the assembly pathways remain uncharacterized. We conduct all-atom molecular dynamics simulations of Nbrpe6Nc6 as a prototypical amphiphilic diblock peptoid comprising an NH 2 -capped block of six hydrophobic N-((4-bromophenyl)ethyl)glycine residues conjugated to a polar NH 3 (CH 2 ) 5 CO tail. We identify a thermodynamically controlled assembly mechanism by which monomers assemble into disordered aggregates that self-order into 1D chiral helical rods then 2D achiral crystalline sheets. We support our computational predictions with experimental observations of 1D rods using small-angle X-ray scattering, circular dichroism, and atomic force microscopy and 2D crystalline sheets using X-ray diffraction and atomic force microscopy. Furthermore, this work establishes a new understanding of hierarchical peptoid assembly and principles for the design of peptoid-based nanomaterials.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Determinants of Stereoselectivity in Monoterpene Synthases

Monoterpene synthases (MTSs) catalyze the conversion of an achiral prenyl diphosphate precursor, most commonly geranyl diphosphate (GPP), into structurally and stereochemically diverse products. However, remains poorly understood. Here, we combine enzymatic assays with six MTSs and selected variants, along with extensive molecular dynamics simulations to the mechanistic basis of stereoselectivity. We demonstrate that the preferred helical binding conformation of GPP, determined from free-energy calculations and selected crystal structures of MTSs, correlates well with the experimentally determined stereoselectivity of MTSs, whereas only a poor correlation is observed between the binding of enantiomers of linalyl diphosphate (LPP), a chiral intermediate of MTS catalysis, and the stereochemical reaction outcomes. Free energy maps indicate that enzyme-bound GPP conformers preferentially occupy regions that enable a direct and stereochemically faithful transition from GPP to subsequent carbocations. In contrast, LPP frequently populates regions of the energy surface where conformational scrambling can occur, thus leading to a lack of correlation between LPP enantiomer binding and product stereochemistry. Overall, these findings establish that the configuration of GPP is the primary determining factor for stereochemical outcomes in MTSs, offering a new framework for designing stereoselective terpene synthases.

Srividya, Narayanan (ORCID:0000000179347987)↗

DOE OSTI2025

Solving the strong CP problem with massless grand-color quarks

We propose a solution to the strong CP problem that specifically relies on massless quarks and has no light axion. The QCD color group SU(3) c is embedded into a larger, simple gauge group (grand-color) where one of the massless, colored fermions enjoys an anomalous chiral symmetry, rendering the strong CP phase unphysical. The grand-color gauge group G GC is Higgsed down to SU(3) c × ${G}_{c^{\prime }}$, after which ${G}_{c^{\prime }}$ eventually confines at a lower scale, spontaneously breaking the chiral symmetry and generating a real, positive mass to the massless, colored fermion. Since the chiral symmetry has a ${G}_{c^{\prime }}$ anomaly, there is no corresponding light Nambu-Goldstone boson. The anomalous chiral symmetry can be an accidental symmetry that arises from an exact discrete symmetry without introducing a domain wall problem. Potential experimental signals of our mechanism include vector-like quarks near the TeV scale, pseudo Nambu-Goldstone bosons below the 10 GeV scale, light dark matter decay, and primordial gravitational waves from the new strong dynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Collins-type fragmentation energy correlator in semi-inclusive deep inelastic lepton-hadron scattering

We initiate a systematic study of fragmentation energy correlators (FECs), which generalize traditional fragmentation functions and encode non-perturbative information about transverse dynamics in parton fragmentation processes. We define boost-invariant, non-perturbative FECs and derive a corresponding collinear factorization formula. A spin decomposition of the FECs is carried out, analogous to that of transverse-momentum-dependent fragmentation functions. In this work we focus particularly on the Collins-type quark FEC, which is sensitive to chiral symmetry breaking and characterizes the azimuthal asymmetry in the fragmentation of a transversely polarized quark. We perform a next-to-leading-order calculation of the corresponding hard coefficient in semi-inclusive deep-inelastic scattering for the quark non-singlet component, thereby validating the consistency of our theoretical framework.

Deep Inelastic Scattering or Small-x Physics↗

DOE OSTI2021

Influence of Cation Size on the Local Atomic Structure and Electronic Properties of Ta Perovskite Oxynitrides

Partial anion substitution in transition metal oxides provides rich opportunities to control and tune physical and chemical properties, for example, combining the merits of oxides and nitrides. In addition, the possibility of resulting anion sublattice order provides a means to target polar and chiral structures based on a wide array of accessible structural archetypes by design. Here, in this work, we investigate the local structures of a family of perovskite tantalum oxynitrides—ATaO 2 N (A = Ba, Sr, and Ca)—using a combination of experimental and theoretical approaches including neutron total scattering, density functional theory (DFT), and ab initio molecular dynamics (AIMD) simulations. We present the first experimental study of chemical short-range order (CSRO) in CaTaO 2 N, confirming local cis N ordering of the anion sub-lattice. Our systematic exploration of a local structure across the A cation size series (from the larger Ba to the smaller Ca) reveals a perovskite motif increasingly distorted with respect to long-range average structures. DFT and AIMD simulations support the observed trends. Overall, structures with cis ordering of the nitrogen anions in each TaO 4 N 2 octahedron are favored over those with trans ordering. With diminishing A cation size, local cis ordering and Ta off-centering play decreasing roles in overall lattice stability, overshadowed by the stabilizing effects of octahedral tilting. The influence of these factors on local dipole formation and frustrated dipole ordering are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

X-ray and Optical Circular Dichroism as Local and Global Ultrafast Chiral Probes of [12]Helicene Racemization

Optical circular dichroism (OCD) is a well-established technique for probing molecular chirality typically in the UV-visible window. Although molecular chirality is usually related to a chiral center, it can alternatively describe a global structure. The electronic transitions are then delocalized and OCD is said to probe the global chirality. Recent advances controlling the polarization and spatial structure of X-ray beams have led to novel spectroscopic techniques such as X-ray circular dichroism (XCD), which can exploit the localized nature of the X-ray electronic transitions. XCD is thus sensitive to local structures and the relevant chirality probed with it can be referred as local. Here, we use the racemization mechanism of the [12]Helicene as a model to assess the capabilities of OCD and XCD as probes of global and local chiralities. In conclusion, our simulations suggest that XCD is a reliable spectroscopic technique for probing the local chirality of molecules, suggesting the further development of this experimental technique.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Collective spin dynamics under dissipative spin Hall torque

Current-induced spin torques in layered magnetic heterostructures have many commonalities across broad classes of magnetic materials. These include not only collinear ferromagnets, ferrimagnets, and antiferromagnets but also more complex noncollinear spin systems. We develop a general Lagrangian–Rayleigh approach for studying the role of dissipative torques, which can pump energy into long-wavelength magnetic dynamics, causing dynamic instabilities. While the Rayleigh structure of such torques is similar for different magnetic materials, their consequences depend sensitively on the nature of the order and, in particular, on whether there is a net magnetic moment. The latter endows the system with a unipolar switching capability, while magnetically compensated materials tend to evolve toward limit cycles, at large torques, with chirality dependent on the torque sign. Apart from the ferromagnetic and antiferromagnetic cases, we discuss ferrimagnets, which display an intricate competition between switching and limit cycles. As a simple case for compensated noncollinear order, we consider isotropic spin glasses and a scenario of their coexistence with a collinear magnetic order.

Tserkovnyak, Yaroslav (ORCID:0000000232773695)↗

DOE OSTI2024

Nanoscale polarization transient gratings

Light manipulation at the nanoscale is essential both for fundamental science and modern technology. The quest to shorter lengthscales, however, requires the use of light wavelengths beyond the visible. In particular, in the extreme ultraviolet regime these manipulation capabilities are hampered by the lack of efficient optics, especially for polarization control. Here, we present a method to create periodic, polarization modulations at the nanoscale using a tailored configuration of the FERMI free electron laser and demonstrate its capabilities by comparing the dynamics induced by this polarization transient grating with those driven by a conventional intensity grating on a thin ferrimagnetic alloy. While the intensity grating signal is dominated by the thermoelastic response, the polarization grating excitation minimizes it, uncovering helicity-dependent responses previously undetected. We anticipate nanoscale polarization transient gratings to become useful for the study of physical, chemical and biological systems possessing chiral symmetry.

36 MATERIALS SCIENCE↗

DOE OSTI2025

QCD Constraints on Isospin-Dense Matter and the Nuclear Equation of State

Understanding the behavior of dense hadronic matter is a central goal in nuclear physics as it governs the nature and dynamics of astrophysical objects such as supernovae and neutron stars. Because of the nonperturbative nature of quantum chromodynamics (QCD), little is known rigorously about hadronic matter in these extreme conditions. Here, lattice QCD calculations are used to compute thermodynamic quantities and the equation of state of QCD over a wide range of isospin chemical potentials with controlled systematic uncertainties. Agreement is seen with chiral perturbation theory when the chemical potential is small. Comparison to perturbative QCD at large chemical potential allows for an estimate of the gap in the superconducting phase, and this quantity is seen to agree with perturbative determinations. Since the partition function for an isospin chemical potential μ I bounds the partition function for a baryon chemical potential μ B = 3 μ I / 2 , these calculations also provide rigorous nonperturbative QCD bounds on the symmetric nuclear matter equation of state over a wide range of baryon densities for the first time. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗