Rotational Anisotropy Research Articles

19F NMR relaxation of buried tryptophan side chains suggest anisotropic rotational diffusion of the protein RfaH.

The recent application of 19F NMR in the study of biomolecular structure and dynamics has made it a potentially attractive probe to complement traditional 15N/13C labelled probes for backbone and sidechain dynamics, albeit with some complications. The utility of 15N relaxation rates of rigid backbone amide groups to determine the rotational diffusion tensor of proteins is well established. Here we show that the measured 19F relaxation rates of two buried and possibly immobile 19F labelled tryptophan sidechains for the multidomain protein RfaH, in its closed conformation, are in reasonable agreement with the calculated values, only when anisotropic rotational diffusion of the protein is considered. While the sparsity of 19F relaxation data from a limited number of probes precludes the experimental determination of the rotational diffusion tensor here, these results demonstrate the influence of rotational diffusion anisotropy of proteins on 19F NMR relaxation of rigid tryptophan sidechains, while adding to the expanding literature of 19F NMR relaxation data sets in biomolecules.

Efficient Random Field Generation With Rotational Anisotropy for Probabilistic SPH Analysis of Slope Failure

ABSTRACTDue to geological processes such as sedimentation, tectonic movement, and backfilling, natural soil often exhibits characteristics of rotated anisotropy. Recent studies have shown the significant impact of rotated anisotropy on slope stability. However, little research has explored how this rotated anisotropy affects the large deformations occurring after slope failure. Therefore, this study integrates rotated random field theory with smoothed particle hydrodynamics (SPH) to investigate its influence on post‐failure slope behavior. Focusing on a typical slope scenario, this research utilizes graphics processing unit (GPU)–accelerated covariance matrix decomposition (CMD) method to create rotated anisotropy random fields and applies the SPH framework for analysis. It examines the influence of rotated anisotropy angles and the cross‐correlation between cohesion and internal friction angle on landslides. The results indicate that the rotational anisotropy of the slope significantly influences post‐failure behavior. When the rotation angle is close to the slope surface, it tends to amplify both the magnitude and variability of slope failure. Furthermore, the study evaluates the efficiency of generating these random fields and emphasizes the substantial computational speed improvements achieved with GPU acceleration. These findings offer a robust approach for probabilistic analysis of slope large deformations considering rotated anisotropy. They provide a theoretical foundation for accurately assessing the risk of slope collapse, holding significant practical implications for geotechnical engineering.

A Novel Sensing Method to Detect Malachite Green Contaminant on Silicon Substrate Using Nonlinear Optics.

We propose a nonlinear-optics-based nanosensor to detect malachite green (MG) contaminants on semiconductor interfaces such as silicon (Si). Applying the simplified bond hyperpolarizability model (SBHM), we simplified the second-harmonic generation (SHG) analysis of an MG-Si(111) surface and were able to validate our model by reproducing experimental rotational anisotropy (RA) SHG experiments. For the first time, density functional theory (DFT) calculations using ultrasoft pseudopotentials were implemented to obtain the molecular configuration and bond vector orientation required by the SBHM to investigate and predict the second-harmonic generation contribution for an MG-Si 001 surface. We show that the SBHM model significantly reduces the number of independent components in the nonlinear tensor of the MG-Si(111) interface, opening up the possibility for real-time and non-destructive contaminant detection at the nanoscale. In addition, we derive an explicit formula for the SHG far field, demonstrating its applicability for various input polarization angles. Finally, an RASHG signal can be enhanced through a simulated photonic crystal cavity up to 4000 times for more sensitivity of detection. Our work can stimulate more exploration using nonlinear optical methods to detect and analyze surface-bound contaminants, which is beneficial for environmental monitoring, especially for mitigating pollution from textile dyes, and underscores the role of nonlinear optics in real-time ambient-condition applications.

Shapes of dark matter haloes with discrete globular cluster dynamics: The example of NGC 5128 (Centaurus A)

Context. Within the Λ cold dark matter (ΛCDM) cosmology, dark matter haloes are expected to deviate from spherical symmetry. The particular shape of a galactic halo reflects the environment and mass assembly history of its host, as well as the nature of dark matter. Constraining halo shapes at large galactocentric distances is challenging because of the low density of luminous tracers. The well-studied massive early-type galaxy NGC 5128, also known as Centaurus A (Cen A), has a large number of radial velocity measurements for globular clusters (GCs) and planetary nebulae (PNe) extending over a vast area of its extended low-surface-brightness stellar halo. Aims. In this work, we aim to determine the deviation from spherical symmetry of the dark matter halo of Cen A at 5 Re using its GCs as kinematic tracers of the gravitational potential. Methods. We investigated the largest photometric catalogue of GC candidates in order to accurately characterise the spatial distribution of the relaxed population of GCs. To investigate the presence of non-relaxed structures in the kinematic catalogue of GCs, we used the relaxed point-symmetric velocity field as determined by the host’s PNe population. We used anisotropic Jeans modelling under axisymmetric assumptions together with the Gaussian likelihood and GCs as discrete tracers. The gravitational potential is generated by flattened stellar and dark matter distributions. We leveraged the different orbital properties of the blue and red GCs – such as rotation and velocity anisotropy – to model both populations separately. By minimising χ2, we iteratively find the best-fit parameters. Results. We find that the discrete kinematics of the GCs are consistent with being drawn from an underlying relaxed velocity field determined from PNe. The best-fit parameters of the gravitational potential recovered from the blue and red GCs separately agree well and we use them to compute the final results: M200 = 1.86−0.691.61 × 1012 M⊙, M⋆/LB = 2.98−0.78+0.96, and the flattening qDM = 1.45−0.53+0.78. Both GC populations show mild rotation, with red having a slightly stronger rotational signature and radially biased orbits, and blue GCs preferring negative velocity anisotropy. Conclusions. An oblate or a spherical dark matter halo of NGC 5128 is strongly disfavoured by our modelling.

Shape of AOT Reverse Micelles: The Mesoscopic Assembly Is More Than the Sum of the Parts.

AOT reverse micelles are a common and convenient model system for studying the effects of nanoconfinement on aqueous solutions. The reverse micelle shape is important to understanding how the constituent components come together to form the coherent whole and the unique properties observed there. The shape of reverse micelles impacts the amount of interface present and the distance of the solute from the interface and is therefore vital to understanding interfacial properties and the behavior of solutes in the polar core. In this work, we use previously introduced measures of shape, the coordinate-pair eccentricity (CPE) and convexity, and apply them to a series of simulations of AOT reverse micelles. We simulate the most commonly used force field for AOT reverse micelles, the CHARMM force field, but we also adapt the OPLS force field for use with AOT, the first work to do so, in addition to using both 3- and 4-site water models. Altogether, these simulations are designed to examine the impact of the force field on the shape of the reverse micelles in detail. We also study the time autocorrelation of shape, the water rotational anisotropy decay, and how the CPE changes between the water pool and AOT tail groups. We find that although the force field changes the shape noticeably, AOT reverse micelles are always amorphous particles. The shape of the micelles changes on the order of 10 ns. The water rotational dynamics observed match the experiment and demonstrate slower dynamics relative to bulk water, suggesting a two-population model that fits a core/shell hypothesis. Taken together, our results indicate that it is likely not possible to create a perfect force field that can reproduce every aspect of the AOT reverse micelle accurately. However, the magnitude of the differences between simulations appears relatively small, suggesting that any reasonably derived force field should provide an acceptable model for most work on AOT reverse micelles.

Effect of charge on the rotation of prolate nitroxide spin probes in room-temperature ionic liquids

We have studied the rotational diffusion of two prolate nitroxide probes, the doubly negatively charged peroxylamine disulfonate (Frémy's salt − FS) and neutral di-tert-butyl nitroxide (DTBN), in a series of 1-alkyl-3-methylimidazolium tetrafluoroborate room-temperature ionic liquids (RTILs) having alkyl chain lengths from two to eight carbons using electron paramagnetic resonance (EPR) spectroscopy. Though the size and shape of the probes are reasonably similar, they behave differently due to the charge difference. The rotation of FS is anisotropic, and the rotational anisotropy increases with the alkyl chain length of the cation, while the rotation of DTBN is isotropic. The hyperfine coupling constant of DTBN decreases as a function of the alkyl chain length and is proportional to the relative permittivity of ionic liquids. On the other hand, the hyperfine coupling constant of FS increases with increasing chain length. These behaviors indicate the location of each probe in RTILs. FS is likely located in the polar region near the network of charged imidazolium ions. DTBN molecules are predominately distributed in the nonpolar domains.

Mechanical stability of polarization signatures in biological tissue characterization.

Mueller matrix imaging polarimetry (MMIP) is a promising technique for investigating structural abnormalities in pathological diagnosis. The characterization stability of polarization signatures, described by Mueller matrix parameters (MMPs), correlates with the mechanical state of the biological medium. In this study, we developed an MMIP system capable of applying quantitative forces to samples and measuring the resulting polarization signatures. Mechanical stretching experiments were conducted on a mimicking phantom and a tissue sample at different force scales. We analyzed the textural features and data distribution of MMP images and evaluated the force effect on the characterization of MMPs using the structural similarity index. The results demonstrate that changes in the mechanical microenvironment (CMM) can cause textural fluctuations in MMP images, interfering with the stability of polarization signatures. Specifically, parameters of anisotropic orientation, retardance, and optical rotation are the most sensitive to CMM, inducing a dramatic change in the overall image texture, while other parameters (e.g., polarization, diattenuation, and depolarization) exhibit locality in their response to CMM. For some MMPs, CMM can enhance regional textural contrasts. This study elucidates the mechanical stability of polarization signatures in biological tissue characterization and provides a valuable reference for further research toward minimizing CMM influence.

Probability-based analyses of bearing capacity of square and rectangular footings resting on sandy soil considering rotational anisotropy

Probability-based analyses of bearing capacity of square and rectangular footings resting on sandy soil considering rotational anisotropy

Nuclear spin alignment of sodium ions via electric field gradients in phospholipid membranes.

The electric field gradient (EFG) has the potential to control both the direction and energy levels of nuclear spins greater than 1/2, a phenomenon known as nuclear electric resonance. Sodium ions on phospholipid membranes, having a nuclear spin of 3/2, can be influenced by surrounding EFGs. Driven by the complex behavior of anisotropic rotation and diffusion of phospholipid molecules, we conducted theoretical investigations and molecular dynamics simulations to study the characteristics of the EFG in this unique environment. Our results demonstrate a tendency for the principal axis of the maximum component of the effective EFG to align orthogonally to the membrane at the position of sodium ions coordinated with phospholipids. This alignment provides a unified precession axis for the nuclear spins of sodium ions, which potentially leads to a consistent definition of quantum information across the membrane. The values of the effective EFG's maximum component suggest energy level gaps of the nuclear spins in the range of tens of kHz, frequencies that have been identified in nerve electromagnetic waves. Consequently, such coherent directionality and energy levels may influence nearby proton and phosphorus nuclear spins, opening the possibility of constructing biological quantum computing systems based on membrane-associated spin interactions and evolutions.

Investigating the Photovoltaic Performance in ABO3 Structures via the Nonlinear Bond Model for an Arbitrary Incoming Light Polarization.

ABO3 structures commonly known as perovskite are of high importance in advanced material science due to their interesting optical properties. Applications range from tunable band gaps, high absorption coefficients, and versatile electronic properties, making them ideal for solar cells to light-emitting diodes and even photodetectors. In this work, we present, for the first time, a nonlinear phenomenological bond model analysis of second harmonic generation (SHG) in tetragonal ABO3 with arbitrary input light polarization. We study the material symmetry and explore the strength of the nonlinear generalized third-rank tensorial elements, which can be exploited to produce a high SHG response if the incoming light polarization is correctly selected. We found that the calculated SHG intensity profile aligns well with existing experimental data. Additionally, as the incoming light polarization varies, we observed a smooth shift in the SHG intensity peak along with changes in the number of peaks. These observations confirm the results from existing rotational anisotropy SHG experiments. In addition, we show how spatial dispersion can contribute to the total SHG intensity. Our work highlights the possibility of studying relatively complex structures, such as ABO3, with minimal fitting parameters due to the power of the effective bond vector structure, enabling the introduction of an effective SHG hyperpolarizability rather than a full evaluation of the irreducible SHG tensor by group theoretical analysis. Such a simplification may well lead to a better understanding of the nonlinear properties in these classes of material and, in turn, can improve our understanding of the photovoltaic performance in ABO3 structures.

Stability of unsaturated soil slope considering stratigraphic uncertainty and rotated anisotropy of soil properties

AbstractThe stratigraphic uncertainty and rotated anisotropy of soil properties exist widely in nature. Recent studies have shown that the slope stability was significantly influenced by these two uncertainties. However, there is no proper method for simulating these two uncertainties at the same time, and the influence of the two uncertainties has not been considered in previous unsaturated soil slope stability analysis. This paper aims to propose a coupled method for characterizing the stratigraphic uncertainty and rotated anisotropy of soil properties, and investigate the unsaturated soil slope stability considering the two uncertainties. Through a slope case, the proposed method for characterizing the two uncertainties is examined. The effect of rotational angle on the slope stability and groundwater table is studied. In addition, four different uncertainty considerations are chosen to compare their influence on the slope stability and groundwater table. The results show that the proposed method can well characterize the two uncertainties at the same time. The rotational anisotropy of soil properties has a substantial impact on the slope stability and groundwater table. The rotational angles corresponding to the maximum and minimum reliability index of slope depend on the uncertainty considerations in the slope stability analysis. The slope reliability index only considering stratigraphic uncertainty is the highest, and the slope reliability index considering stratigraphic uncertainty and rotated anisotropy of soil properties is the lowest.

Temperature Dependence of Magnetization Dynamics in Co/IrMn and Co/FeMn Exchange Biased Structures

Thin film ferromagnet/antiferromagnet (F/AF) exchange biased structures that are widely used in GMR spin valves are considered nowadays as promising systems for antiferromagnetic spintronic and spin-orbitronic devices. Here, the temperature dependences of magnetization dynamics in Co/IrMn and Co/FeMn F/AF structures are investigated using ferromagnetic resonance (FMR) in comparison to a free Co layer. A strong additional decrease in the resonance field was observed in Co/IrMn with a temperature decrease attributed to the rotatable anisotropy increase, which almost vanished at room temperature. In contrast to Co/IrMn, the contribution of the rotatable anisotropy in Co/FeMn is much weaker, even though it exists at RT, it is negative, and slightly varies with the temperature and resonance field shift in Co/FeMn. This is mainly due to unidirectional exchange anisotropy. FMR linewidth for the free Co layer increases with decreasing temperature and is accompanied with a slow relaxation process, while the additional contribution to FMR line broadening in Co/IrMn and Co/FeMn structures is correlated with variation in the exchange anisotropy. The observed results are discussed based on structural and surface morphology and magnetization reversal characterization using X-ray diffraction, atomic force microscopy, and vibrating sample magnetometry data.

Magnetic properties of [Co/Cr]n/IrMn and [Fe/Pt]n/IrMn multilayers

Magnetic interactions of [Co/Cr]n/IrMn and [Fe/Pt]n/IrMn multilayers grown by magnetron sputtering were investigated by ferromagnetic resonance (FMR) and magnetometry. The phenomenological model used to determine the magnetic anisotropies parameters from the FMR data also revealed the presence of a rotatable anisotropy in the samples studied. The rotatable anisotropy field in [Co/Cr]n/IrMn multilayers can be associated to antiferromagnetic coupling between the Co and Cr layers, while in the case of [Fe/Pt]n/IrMn multilayers, the polarization of Pt atoms may account for the negative rotatable anisotropy.

Testing charge quantization with axion string-induced cosmic birefringence

We demonstrate that the Peccei-Quinn-electromagnetic anomaly coefficient 𝒜 can be directly measured from axion string-induced cosmic birefringence by applying scattering transform to the anisotropic polarization rotation of the cosmic microwave background. This breaks the degeneracy between 𝒜 and the effective number of string loops in traditional inference analyses that are solely based on the spatial power spectrum of polarization rotation. Carrying out likelihood-based parameter inference on mock rotation realizations generated according to phenomenological string network models, we show that scattering transform is able to extract enough non-Gaussian information to clearly distinguish a number of discrete 𝒜 values, for instance 𝒜=1/9, 1/3, 2/3, in the ideal case of noise-free rotation reconstruction, and, to a lesser but interesting degree at reconstruction noise levels comparable to that expected for the proposed CMB-HD concept. In the event of a statistical detection of cosmic birefringence by Stage III or IV CMB experiments, our technique can be applied to test the stringy nature of the birefringence pattern and extract fundamental information about the smallest unit of charge in theories beyond the Standard Model.

Photodissociation dynamics of H2S+ near 325 nm

We study the photodissociation dynamics of the hydrogen sulfide cations (H2S+) using the time-sliced velocity map ion imaging (VMI) technique and high-accuracy calculations. High-resolution ion images of the S+(4S) products were measured at four photolysis wavelengths of 325.158, 325.200, 325.243, 325.307 nm, which correspond to the excitation to the A2A1(0,13,0) K=1 state of H2S+. Rotational state-resolved total kinetic energy releases and angular distributions have been derived as a function of the photolysis wavelengths. Notably, photolysis wavelength dependent product rotational state and anisotropy parameter distributions have been clearly observed. Full-dimensional potential energy surface characterization suggests that nonadiabatic coupling between A2A1 and B2B2 states at C2v configurations, as well as relaxation of the symmetry to Cs in the conical intersection region between the two states, plays a key role in the photodissociation process.

Ferrorotational domain walls revealed by electric quadrupole second harmonic generation microscopy

Domain walls are ubiquitous in materials that undergo phase transitions driven by spontaneous symmetry breaking. Domain walls in ferroics and multiferroics have received tremendous attention recently due to their emergent properties distinct from their domain counterparts, for example, their high mobility and controllability, as well as their potential applications in nanoelectronics. However, it is extremely challenging to detect, visualize and study the ferro-rotational (FR) domain walls because the FR order, in contrast to ferromagnetism (FM) and ferroelectricity (FE), is invariant under both the spatial-inversion and the time-reversal operations and thus hardly couple with conventional experimental probes. Here, an FR candidate $\mathrm{NiTiO_{3}}$ is investigated by ultrasensitive electric quadrupole (EQ) second harmonic generation rotational anisotropy (SHG RA) to probe the point symmetries of the two degenerate FR domain states, showing their relation by the vertical mirror operations that are broken below the FR critical temperature. We then visualize the real-space FR domains by scanning EQ SHG microscopy, and further resolve the FR domain walls by revealing a suppressed SHG intensity at domain walls. By taking local EQ SHG RA measurements, we show the restoration of the mirror symmetry at FR domain walls and prove their unconventional nonpolar nature. Our findings not only provide a comprehensive insight into FR domain walls, but also demonstrate a unique and powerful tool for future studies on domain walls of unconventional ferroics, both of which pave the way towards future manipulations and applications of FR domain walls.

Numerical Simulation of Diversion Tunnel Excavation Using GPU-Accelerated Anisotropic Random Fields

In this study, a combined anisotropic random field and GPU-accelerated Cholesky decomposition algorithm is proposed for diversion tunnel excavation. With the MATLAB programming control be used to combine the advantages of GPU and CPU computing, the efficient method of generating large numerical model random fields is realized. Based on the geological structure characteristics of red-layered soft rocks in central Yunnan, the anisotropic rock random field and tunnel excavation with different rotation angles are simulated. The results show that the variability of rotational anisotropy random fields and mechanical parameters of the red-bedded soft rocks in central Yunnan has a large influence on the deformation and stress state of the surrounding rocks at the excavation face of the tunnel. This study can provide theoretical and technical support for the design and construction of relevant rock engineering in the red-layered soft rock area in central Yunnan.

GPU-Accelerated Anisotropic Random Field and Its Application in the Modeling of a Diversion Tunnel

In this paper, a GPU-accelerated Cholesky decomposition technique and a coupled anisotropic random field are suggested for use in the modeling of diversion tunnels. Combining the advantages of GPU and CPU processing with MATLAB programming control yields the most efficient method for creating large numerical model random fields. Based on the geological structural characteristics of red-bedded soft rocks in central Yunnan, anisotropic rock random fields and tunnel excavation with various rotation degrees are simulated. In the comparison of anisotropic random fields specifically, the relationship between the anisotropic rotation angle and the plastic zone, as well as the multiple measurements for the overall safety factor, are analyzed. The distribution of the plastic zone after excavation has a significant relationship with the random parameters of the anisotropic random field. When the stronger or weaker random parameters are located in the surrounding rock of the cavern, they will cause a change in the radius of the plastic zone. The overall safety factor of the anisotropic random field is relatively stable, with an average value of about 2, which mainly depends on the strength of the random parameter of the rock mass. Based on the random fluctuation of the suggested value in the engineering report, the simulation result is safe. This study can provide theoretical and technical support for the design and construction of relevant rock engineering in the red-bedded soft rock region of central Yunnan.

Rotatable anisotropy in exchange bias bilayer and stripe domains films with uniaxial anisotropy

We report the rotatable anisotropy in three magnetic film systems, including in-plane magnetized FeNi film, FeNi/FeMn bilayer and FeNi stripe domains (SDs) structure film. Omnidirectional ferromagnetic resonance driven by rotatable anisotropy can be achieved in these films. We have found that the in-plane magnetized FeNi films have a negligible rotatable anisotropy of about 1 ∼ 2 Oe. Rotatable anisotropy fields of 6.1 Oe and 5.5 Oe are found for isotropic and anisotropic FeNi/FeMn bilayers, which comes from the exchange coupling at the interface of FM and AFM layer. This magnitude is smaller than the value found in thick FeNi film where a big rotatable anisotropy field of 87 Oe is present stemming from its domain structure. In addition, the uniaxial anisotropy could tailor the resonance frequency from 0.78 and 2.28 GHz for in-plane magnetized FeNi thin film, and 1.3 to 2.4 GHz for FeNi SDs films. Furthermore, a conclusion that a uniaxial anisotropy has no influence on rotatable anisotropy in three magnetic films systems, was yielded.

MEQA: Manifold embedding quality assessment via anisotropic scaling and Kolmogorov-Smirnov test

Manifold learning methods unfold the manifold structures and embed them in a lower-dimensional space. The quality of such an embedding should be measured both qualitatively and quantitatively. The proposed manifold embedding quality assessment (MEQA) method does so by taking into account of local and global structure preservation as both are important traits of an embedding. To measure the local structure preservation MEQA uses two transformations. Initially anisotropic scaling, rotation and translation are incorporated to measure the closeness between the original and the embedded data points. In the next stage, rigid transformation is incorporated to quantify the previous transformation which involved anisotropic scaling. For quantifying the global structure preservation, the Kolmogorov-Smirnov test is applied in a distributed manner over each dimension and averaged over them. To establish the superiority of MEQA we conducted several studies over standard synthetic and real-life datasets across separate existing feature extraction techniques.