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At least 19 records

Materials Data on KH(CN2)3 by Materials Project

KH(CN2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KH(CN2)3 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 7-coordinate geometry to seven N+2.33- atoms. There are a spread of K–N bond distances ranging from 2.79–3.25 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+2.33- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.33- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N+2.33- atoms. There is one shorter (1.20 Å) and one longer (1.27 Å) C–N bond length. There are six inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the third N+2.33- site, N+2.33- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+2.33- site, N+2.33- is bonded in a single-bond geometry to one C4+ atom. In the fifth N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom. In the sixth N+2.33- site, N+2.33- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N+2.33- atom.

36 MATERIALS SCIENCE↗

Materials Data on KH(IO3)2 by Materials Project

KH(IO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.17 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.69 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.91 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.80 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.93 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗

Materials Data on KH(IO3)2 by Materials Project

KH(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.03 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.87 Å. There are a spread of K–O bond distances ranging from 2.73–3.09 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.72 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.66 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.99 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.94 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.70 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.55 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.49 Å) O–I bond lengths. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.81 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to five O2- atoms. In the fourth I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.

36 MATERIALS SCIENCE↗

Materials Data on KH(IO3)2 by Materials Project

KH(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.89 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.67 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.88 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗

Operando single crystal neutron diffraction reveals insight into the field response mechanisms in the hydrogen-bonded KH 2 PO 4 ferroelectric

The mechanism that facilitates polarization reorientation in KH 2 PO 4 (KDP) was investigated using operando single-crystal neutron diffraction. Diffraction data were measured from a KDP single crystal during the application of alternating electric fields and were then binned into 40 increments to enable field-dependent single-crystal structure refinements. The field-dependent structures are compared with an as-grown crystal to determine how the lattice and atomic sites evolve in response to the applied electric fields. These analyses provide evidence that the reorientation of the macroscopic polarization is facilitated through a cooperative change in hydrogen bonding, which results in the reversal of the spontaneous dipole. In addition, a decrease in secondary extinction near the coercive field indicates that the inversion of the macroscopic polarization is achieved through the nucleation and subsequent growth of new domains.

36 MATERIALS SCIENCE↗

Materials Data on KH by Materials Project

HK1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent H1- atoms to form a mixture of corner and edge-sharing KH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–H bond lengths are 2.85 Å. H1- is bonded to six equivalent K1+ atoms to form a mixture of corner and edge-sharing HK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on KH(IF6)2 by Materials Project

K(IF5)2HF2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional and consists of four hydrogen fluoride hydrogen fluoride molecules and one K(IF5)2 framework. In the K(IF5)2 framework, K1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.69 Å. I5+ is bonded in a 5-coordinate geometry to five F1- atoms. There is one shorter (1.88 Å) and four longer (1.95 Å) I–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one K1+ and one I5+ atom.

36 MATERIALS SCIENCE↗

Coupling between Alfven wave and Kelvin-Helmholtz waves in the low latitude boundary layer

The Kelvin-Helmholtz (KH) instability of magnetohydrodynamic surface waves at the low latitude boundary layer is examined using both an eigenfrequency analysis and a time-dependent wave simulation. The analysis includes the effects of sheared flow and Alfven velocity gradient. When the magnetosheath flows are perpendicular to the ambient magnetic field direction, unstable KH waves that propagate obliquely to the sheared flow direction occur at the sheared flow surface when the Alfv\'en Mach number is higher than an instability threshold. Including a shear transition layer between the magnetosphere and magnetosheath leads to secondary KH waves (driven by the sheared flow) that are coupled to the resonant surface Alfven wave. There are remarkable differences between the primary and the secondary KH waves including wave frequency, the growth rate, and the ratio between transverse and the compressional component. The secondary KH wave energy is concentrated near the shear Alfven wave frequency at the magnetosheath with a lower frequency than the primary KH waves. Although the growth rate of the secondary KH waves is lower than the primary KH waves, the threshold condition is lower, so it is expected that these types of waves will dominate at lower Mach number. Because the transverse component of the secondary KH waves is stronger than the primary KH waves, more efficient wave energy transfer from the boundary layer to the inner magnetosphere is also predicted.

Alfven wave↗

Coupling Between Alfvén Wave and Kelvin–Helmholtz Waves in the Low Latitude Boundary Layer

The Kelvin–Helmholtz (KH) instability of magnetohydrodynamic surface waves at the low latitude boundary layer is examined using both an eigenfrequency analysis and a time-dependent wave simulation. The analysis includes the effects of sheared flow and Alfvén velocity gradient. When the magnetosheath flows are perpendicular to the ambient magnetic field direction, unstable KH waves that propagate obliquely to the sheared flow direction occur at the sheared flow surface when the Alfvén Mach number is higher than an instability threshold. Including a shear transition layer between the magnetosphere and magnetosheath leads to secondary KH waves (driven by the sheared flow) that are coupled to the resonant surface Alfvén wave. There are remarkable differences between the primary and the secondary KH waves, including wave frequency, the growth rate, and the ratio between the transverse and compressional components. The secondary KH wave energy is concentrated near the shear Alfvén wave frequency at the magnetosheath with a lower frequency than the primary KH waves. Although the growth rate of the secondary KH waves is lower than the primary KH waves, the threshold condition is lower, so it is expected that these types of waves will dominate at a lower Mach number. Because the transverse component of the secondary KH waves is stronger than that of the primary KH waves, more efficient wave energy transfer from the boundary layer to the inner magnetosphere is also predicted.

79 ASTRONOMY AND ASTROPHYSICS↗

Density and Magnetic Field Asymmetric Kelvin‐Helmholtz Instability

Abstract The Kelvin‐Helmholtz (KH) instability can transport mass, momentum, magnetic flux, and energy between the magnetosheath and magnetosphere, which plays an important role in the solar‐wind‐magnetosphere coupling process for different planets. Meanwhile, strong density and magnetic field asymmetry are often present between the magnetosheath (MSH) and magnetosphere (MSP), which could affect the transport processes driven by the KH instability. Our magnetohydrodynamics simulation shows that the KH growth rate is insensitive to the density ratio between the MSP and the MSH in the compressible regime, which is different than the prediction from linear incompressible theory. When the interplanetary magnetic field (IMF) is parallel to the planet's magnetic field, the nonlinear KH instability can drive a double mid‐latitude reconnection (DMLR) process. The total double reconnected flux depends on the KH wavelength and the strength of the lower magnetic field. When the IMF is anti‐parallel to the planet's magnetic field, the nonlinear interaction between magnetic reconnection and the KH instability leads to fast reconnection (i.e., close to Petschek reconnection even without including kinetic physics). However, the peak value of the reconnection rate still follows the asymmetric reconnection scaling laws. We also demonstrate that the DMLR process driven by the KH instability mixes the plasma from different regions and consequently generates different types of velocity distribution functions. We show that the counter‐streaming beams can be simply generated via the change of the flux tube connection and do not require parallel electric fields.

Astronomy & Astrophysics↗

Estimation of the Kelvin–Helmholtz Unstable Boundary

The Kelvin–Helmholtz (KH) instability is one of the most important mechanisms of the viscous-like interaction between the solar wind and the magnetosphere (MSP), which transport the mass, energy, momentum, and magnetic flux. Thus, it is important to examine whether the magnetopause boundary is KH unstable or not. Based on the KH onset conditions, this report proposes to use a matrix to identify the most KH unstable direction based on the in situ measurements of the density, velocity, and magnetic field in the MSP and magnetosheath. The range of the KH unstable direction can be easily estimated based on the eigenvalues of the matrix. The eigenvectors of the matrix provide a new boundary normal coordinate system, which could be useful for 2-D KH instability simulation.

79 ASTRONOMY AND ASTROPHYSICS↗

Scalar mixing in a Kelvin-Helmholtz shear layer and implications for Reynolds-averaged Navier-Stokes modeling of mixing layers

Large-eddy simulation of a temporally evolving Kelvin-Helmholtz (KH) mixing layer is performed with the tenth-order compact difference code miranda to examine the steady-state behavior of a passive scalar in a shear-driven mixing layer. It is shown that the integral behavior of scalar variance in a KH mixing layer behaves similarly to the integral behavior of scalar variance in a Rayleigh-Taylor (RT) mixing layer, and mixedness of the simulated KH shear layer tends towards a value of about 0.8. It is further shown that if the k-L-a-V Reynolds-averaged Navier-Stokes (RANS) model [B. E. Morgan et al., Phys. Rev. E 98, 033111 (2018)], calibrated to reproduce steady-state mixing in an RT layer, is applied to simulate a KH mixing layer, the RANS model will significantly overpredict the magnitude of scalar variance in the KH layer. A straightforward addition to the k-L-a-V model is then suggested, and self-similarity analysis is applied to determine constraints on model coefficients. Furthermore, it is shown that with the addition of a buoyancy production term in the model equation for scalar variance, it becomes possible to eliminate the model deficiency and match steady-state mixedness in simulations of both RT and KH mixing layers with a single model calibration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Effect of Pressure and Thermal Cycling on Long-Term Oxidation in CO 2 and Supercritical CO 2

Concentrating solar power plant designers are interested in supercritical CO 2 (sCO 2 ) for the power block to achieve > 50% electrical efficiency at > 700 °C. The goal of this project was to develop a long-term (> 100 kh) lifetime model for sCO 2 compatibility using 10–15 kh laboratory exposures. Three Ni-based alloys (625, 282 and 740H) and an advanced austenitic stainless steel were evaluated here in long-term exposures at 700–800 °C using 500-h cycles in laboratory air, 0.1 MPa industrial grade (IG) CO 2 and 30 MPa supercritical IG CO 2 and using 10-h cycles in 0.1 MPa IG CO 2 and O 2 . Mass change data and quantification of the oxide scale thickness and depth of internal attack after 1000–10,000 h exposures at 750 °C indicate that these materials are compatible with the sCO 2 environments with modeling used to predict long-term behavior. Comparison of the 0.1 and 30 MPa 500-h cycle results did not show a significant effect of pressure on the reaction, and no significant internal carburization was observed under these conditions, even for the stainless steel, suggesting that chromia scales may be better C diffusion barriers than expected. For the Ni-based alloys, thermal cycling to simulate the solar duty cycle did not result in scale spallation after 15 kh in 10-h cycles or 4 kh in 1-h cycles at 750 °C. However, the stainless steel specimens formed an Fe-rich oxide after ~ 1500-h cumulative exposure time in both 1- and 10-h cycles.

36 MATERIALS SCIENCE↗

A minimal complex of KHNYN and zinc-finger antiviral protein binds and degrades single-stranded RNA

Detecting viral infection is a key role of the innate immune system. The genomes of some RNA viruses have a high CpG dinucleotide content relative to most vertebrate cell RNAs, making CpGs a molecular marker of infection. The human zinc-finger antiviral protein (ZAP) recognizes CpG, mediates clearance of the foreign CpG-rich RNA, and causes attenuation of CpG-rich RNA viruses. While ZAP binds RNA, it lacks enzymatic activity that might be responsible for RNA degradation and thus requires interacting cofactors for its function. One of these cofactors, KHNYN, has a predicted nuclease domain. Using biochemical approaches, we found that the KHNYN NYN domain is a single-stranded RNA ribonuclease that does not have sequence specificity and digests RNA with or without CpG dinucleotides equivalently in vitro. We show that unlike most KH domains, the KHNYN KH domain does not bind RNA. Indeed, a crystal structure of the KH region revealed a double-KH domain with a negatively charged surface that accounts for the lack of RNA binding. Rather, the KHNYN C-terminal domain (CTD) interacts with the ZAP RNA-binding domain (RBD) to provide target RNA specificity. We define a minimal complex composed of the ZAP RBD and the KHNYN NYN-CTD and use a fluorescence polarization assay to propose a model for how this complex interacts with a CpG dinucleotide-containing RNA. In the context of the cell, this module would represent the minimum ZAP and KHNYN domains required for CpG-recognition and ribonuclease activity essential for attenuation of viruses with clusters of CpG dinucleotides.

Yeoh, Zoe C. (ORCID:0000000226949068)↗

Development of a Turbulent Liquid Spray Atomization Model for Diesel Engine Simulations (Final Technical Report)

This project addresses the systematic lack of predictive capabilities by spray models within engine CFD codes. We develop a new modeling approach to predict the breakup of diesel sprays based on recent literature showing that liquid turbulence plays a fundamental role in spray atomization. A new body of quantitative validation data is also developed as a critical element of the project, leveraging the joint capabilities of Georgia Tech’s high-pressure continuous-flow spray chamber and Argonne National Lab’s near-nozzle x-ray diagnostics at the Advanced Photon Source. This project contributes spatially-resolved measurements of drop size distribution within well-characterized diesel injectors, Spray A and D, from the Engine Combustion Network (ECN) to the engine combustion community for the first time. Utilizing this new body of measurements, we validate and demonstrate a new spray model for diesel sprays, termed the KH-Faeth model, that predicts global and local spray characteristic more accurately than the widely adopted and employed KH model. Predicted drop size distributions are seen to predict measured drops sizes both quantitatively and predictively, with accurate response in droplet size distributions over a wide range of ambient density, injection pressure, and injector nozzle size (Spray A and D) without model tuning. The KH-Faeth model can reduce error in the predicted centerline droplet size profile by up to 80% for ECN Spray D simulations when compared to use of the widely employed KH model.

33 ADVANCED PROPULSION SYSTEMS↗

Oceanic mixing and waves in the presence of a suspended canopy

Large-eddy simulations are analysed to determine the influence of suspended canopies, such as those formed in macroalgal farms, on ocean mixed layer (OML) deepening and internal wave generation. In the absence of a canopy, we show that Langmuir turbulence, when compared with wind-driven shear turbulence, results in a deeper OML and more pronounced internal waves beneath the OML. Subsequently, we examine simulations with suspended canopies of varying densities located in the OML, in the presence of a background geostrophic current. Intensified turbulence occurs in the shear layer at the canopy’s bottom edge, arising from the interaction between the geostrophic current and canopy drag. Structures resembling Kelvin–Helmholtz (KH) instability emerge as the canopy shear layer interacts with the underlying stratification, radiating internal waves beneath the OML. Both intensified turbulence and lower-frequency motions associated with KH-type structures are critical factors in enhancing mixing. Consequently, the OML depth increases by up to a factor of two compared with cases without a canopy. Denser canopies and stronger geostrophic currents lead to more pronounced KH-type structures and internal waves, stronger turbulence and greater OML deepening. Additionally, vertical nutrient transport is enhanced as the OML deepens due to the presence of the canopy. Considering that the canopy density investigated in this study closely represents offshore macroalgal farms, these findings suggest a mechanism for passive nutrient entrainment conducive to sustainable farming. Overall, this study reveals the intricate interactions between the suspended canopy, turbulent mixing and stratification, underscoring their importance in reshaping OML characteristics.

Bo, Tong (ORCID:0000000260300561)↗