Large Spatial Volume Research Articles

High-precision analysis of the critical point in heavy-quark QCD at Nt=6

Binder-cumulant analysis of the critical point in the heavy-quark region of QCD is performed by Monte-Carlo simulations with the hopping-parameter expansion at Nt=6. We extend our previous analysis at Nt=4 to finer lattices and perform high-precision analyses on large spatial volumes up to the aspect ratio LT=Ns/Nt=18. Higher order terms in the hopping-parameter expansion are incorporated effectively up to 14th order. The numerical results show that the violation of the finite-size scaling becomes more prominent on the finer lattice at a given aspect ratio. Published by the American Physical Society 2024

Nucleon form factors in Nf=2+1 lattice QCD at the physical point: Finite lattice spacing effect on the root-mean-square radii

We present results for the nucleon form factors: electric (GE), magnetic (GM), axial (FA), induced pseudoscalar (FP), and pseudoscalar (GP) form factors, using the second PACS10 ensemble that is one of three sets of 2+1 flavor lattice QCD configurations at physical quark masses in large spatial volumes [exceeding (10 fm)3]. The second PACS10 gauge configurations are generated by the PACS Collaboration with the six stout-smeared O(a) improved Wilson quark action and Iwasaki gauge action at the second gauge coupling β=2.00 corresponding to the lattice spacing of a=0.063 fm. We determine the isovector electric, magnetic and axial radii, and magnetic moment from the corresponding form factors, as well as the axial-vector coupling gA. Combining our previous results for the coarser lattice spacing [E. Shintani , ; ], the finite lattice spacing effects on the isovector radii, magnetic moment, and axial-vector coupling are investigated using the difference between the two results. It was found that the effect on gA is kept smaller than the statistical error of 2% while the effect on the isovector radii was observed as a possible discretization error of about 10%, regardless of the channel. We also report the partially conserved axial-vector current relation using a set of nucleon three-point correlation functions in order to verify the effect by O(a) improvement of the axial-vector current. Published by the American Physical Society 2024

Preparation of chlorophyll compounds and simulation of DFT optical properties assisted screening of photosensitizers from Ginkgo biloba leaves

Chlorophyll compounds (Chls) from Ginkgo biloba leaves (GBL) are non-toxic natural pigments characterized by highly conjugated molecules and special spectra, making them ideally potential photosensitizers (PSs) in photodynamics therapy (PDT). In this study, 4 Chls were isolated from Ginkgo biloba polyprenols (GBPPs) wastes by using silica gel column separation and high performance liquid chromatography (HPLC). In addition, two new chlorophyll derivatives were successfully synthesized with chlorin e6 as the primary raw material. To evaluate and identify superior chlorophyll PSs, Density Functional Theory (DFT) and Density Functional Theory (TD-DFT)were employed to decode the microscopic and spectral properties of Ginkgo biloba Chls (GBChls). The spectral absorption, optical stability and reactive oxygen species (ROS) production of GBChls were further analyzed through comparisons of their frontier molecular orbital layout, charge distribution and excitation energy properties. Our results show that about 63 % absorption in the Q band for 14 GBChls comes from the π⇢π* transition from the highest occupied orbital (HOMO) to the lowest unoccupied orbital (LUMO), indicating the favorable delocalization effect of these GBChls. In particular, those GBChls with the long chain of the phytyl group exhibited higher total electron energy and thus could significantly increase the light stability. However, the large spatial volume and hydrophobicity of these compounds with the phytyl group chain was unfavorable for cellular uptake, leading to low ROS in cells. The electronegativity of porphin macrocycles in GBChls positively correlates with the intracellular ROS production rate, meaning that the former likely promotes the energy transfer between PSs and molecular oxygen during type II photoreaction. Among the GBChls, chlorin e6 demonstrated the highest ROS yields in DMF, while purpurin 18 compounds displayed long-wavelength absorption (698 nm), strong Q-band absorption, good optical stability, and high intracellular ROS production. Our findings highlight that chlorin e6 and purpurin 18 are most potential PSs anticancer drugs and offer new research perspectives for the processing and utilization of GBL resources.

H i filaments as potential compass needles? Comparing the magnetic field structure of the Small Magellanic Cloud to the orientation of GASKAP-H i filaments

ABSTRACT High-spatial-resolution H i observations have led to the realization that the nearby (within few hundreds of parsecs) Galactic atomic filamentary structures are aligned with the ambient magnetic field. Enabled by the high-quality data from the Australian Square Kilometre Array Pathfinder (ASKAP) radio telescope for the Galactic ASKAP H i survey, we investigate the potential magnetic alignment of the $\gtrsim\!{10}\, {\rm pc}$-scale H i filaments in the Small Magellanic Cloud (SMC). Using the Rolling Hough Transform technique that automatically identifies filamentary structures, combined with our newly devised ray-tracing algorithm that compares the H i and starlight polarization data, we find that the H i filaments in the north-eastern end of the SMC main body (‘Bar’ region) and the transition area between the main body and the tidal feature (‘Wing’ region) appear preferentially aligned with the magnetic field traced by starlight polarization. Meanwhile, the remaining SMC volume lacks starlight polarization data of sufficient quality to draw any conclusions. This suggests for the first time that filamentary H i structures can be magnetically aligned across a large spatial volume ($\gtrsim\!{\rm kpc}$) outside of the Milky Way. In addition, we generate maps of the preferred orientation of H i filaments throughout the entire SMC, revealing the highly complex gaseous structures of the galaxy likely shaped by a combination of the intrinsic internal gas dynamics, tidal interactions, and star-formation feedback processes. These maps can further be compared with future measurements of the magnetic structures in other regions of the SMC.

Nucleon isovector couplings in Nf=2+1 lattice QCD at the physical point

We present results for the scalar and tensor isovector-couplings ($g_S$ and $g_T$) of the nucleon measured at the physical point ($M_{\pi}=135$ MeV) with a single lattice spacing of $0.085\ \mathrm{fm}$ in 2+1 flavor QCD. Our calculations are carried out with two ensembles of gauge configurations generated by the PACS Collaboration with nonperturbatively ${\cal O}(a)$ improved Wilson quark action and Iwasaki gauge action on $(10.9\ {\rm fm})^4$ and $(5.5\ {\rm fm})^4$ lattices, where the finite-size effect on the nucleon mass was not shown at the level of the statistical precision less than 0.5%. We compute the nucleon three-point correlation functions in the vector, axial, scalar, and tensor channels. We confirm that our previous result of the nucleon axial coupling on the large spatial volume of $(10.9\ {\rm fm})^4$ has no finite-size effect at the level of the statistical precision of 1.9%. For the renormalization, we first renormalize $g_S$ and $g_T$ nonperturbatively using the RI/SMOM$_{(\gamma_\mu)}$ scheme, a variant of Rome-Southampton RI/MOM scheme with reduced systematic errors, as the intermediate scheme. We evaluate our final results at the renormalization scale of 2 GeV in the $\overline{\rm MS}$ scheme through matching procedure between the RI/SMOM$_{(\gamma_\mu)}$ and $\overline{\rm MS}$ schemes with the help of perturbation theory, and then obtain $g_S=0.927(71)_{\rm stat}(22)_{\rm syst}$ and $g_T=1.036(6)_{\rm stat}(20)_{\rm syst}$.

Probing long-range properties of vacuum altered by uniformly accelerating two spatially separated Unruh-DeWitt detectors

In a quantum sense, vacuum is not an empty void but full of virtual particles (fields). It may have long-range properties, be altered, and even undergo phase transitions. It is suggested that long-range properties of a quantum vacuum may be probed by distributing matter over a large spatial volume. Here, we study a simplest example of such, i.e., two uniformly accelerated Unruh-DeWitt detectors which are spatially separated, and examine the inter-detector interaction energy arising from the coupling between the detectors and fluctuating fields to see if novel phenomena related to the long-range properties emerge of a vacuum altered by uniformly accelerating two spatially separated detectors through it. Our results show that when the inter-detector separation is much larger than the thermal wavelength of the Unruh thermal bath, the inter-detector interaction displays a completely new behavior, which, as compared with that of the inertial detectors, is surprisingly exclusively acceleration-dependent, signaling a new phase of the vacuum in which its imprint as seen by two inertial observers seems to be completely wiped out. Moreover, we demonstrate that the inter-detector interaction in the near region can be significantly enhanced by the accelerated motion in certain circumstances, and with two Rydberg atoms as the detectors, the acceleration required for an experimentally detectable enhancement of the interaction energy can be 105 times smaller than that required for the detection of the Unruh effect.

Bespoke magnetic field design for a magnetically shielded cold atom interferometer

Quantum sensors based on cold atoms are being developed which produce measurements of unprecedented accuracy. Due to shifts in atomic energy levels, quantum sensors often have stringent requirements on their internal magnetic field environment. Typically, background magnetic fields are attenuated using high permeability magnetic shielding, with the cancelling of residual and introduction of quantisation fields implemented with coils inside the shield. The high permeability shield, however, distorts all magnetic fields, including those generated inside the sensor. Here, we demonstrate a solution by designing multiple coils overlaid on a 3D-printed former to generate three uniform and three constant linear gradient magnetic fields inside the capped cylindrical magnetic shield of a cold atom interferometer. The fields are characterised in-situ and match their desired forms to high accuracy. For example, the uniform transverse field, Bx, deviates by less than 0.2% over more than 40% of the length of the shield. We also map the field directly using the cold atoms and investigate the potential of the coil system to reduce bias from the quadratic Zeeman effect. This coil design technology enables targeted field compensation over large spatial volumes and has the potential to reduce systematic shifts and noise in numerous cold atom systems.

Ultra-light 3D MnO2-agar network with high and longevous performance for catalytic formaldehyde oxidation

Under the background of indoor air formaldehyde decontamination, a freestanding ultra-light assembly was fabricated via ice-templating approach starting from MnO2 nanoparticles and environmentally benign agar powder. The 3D composite of agar and MnO2 (AM-3D) was comparatively studied with powdered counterparts (including pure MnO2 and mixture of agar and MnO2) and the 3D-structured agar for formaldehyde oxidation, and their physicochemical properties were examined with XRD, ATR, SEM, XPS, isothermal N2 adsorption, ESR, Raman, CO-TPR and O2-TPD. For the single test of formaldehyde oxidation, the AM-3D catalyst exhibited 62.0%–67.0% removal percentage for ~400 mg/m3 formaldehyde, which did not demonstrate significant advantage over the control samples. However, thanks to the porous 3D agar scaffold with large spatial volume that could promote a rapid gas-phase formaldehyde concentration reduction, and the strong interaction between the dispersed MnO2 particles and agar substrate that could afford a large amount of reactive oxygen species to further oxidize the adsorbed formaldehyde, the AM-3D composite was a much better HCHO-to-CO2 converter and possessed much more advantageous stability for repeated cycles of formaldehyde oxidation: even after ten cycles, there was still 41.7% of formaldehyde removed. Furthermore, the viable sunlight irradiation could easily restore the activity of the used AM-3D catalyst back to the level approaching that of the fresh one. Finally, reaction pathways were put forward via the infrared spectroscopic and ion chromatographic investigations on the surface intermediates of the spent materials.

Finite-size scaling around the critical point in the heavy quark region of QCD

Finite-size scaling is investigated in detail around the critical point in the heavy-quark region of nonzero temperature QCD. Numerical simulations are performed with large spatial volumes up to the aspect ratio $N_s/N_t=12$ at a fixed lattice spacing with $N_t=4$. We show that the Binder cumulant and the distribution function of the Polyakov loop follow the finite-size scaling in the $Z(2)$ universality class for large spatial volumes with $N_s/N_t \ge 9$, while, for $N_s/N_t \le 8$, the Binder cumulant becomes inconsistent with the $Z(2)$ scaling. To realize the large-volume simulations in the heavy-quark region, we adopt the hopping parameter expansion for the quark determinant: We generate gauge configurations using the leading order action including the Polyakov loop term for $N_t=4$, and incorporate the next-to-leading order effects in the measurements by the multipoint reweighting method. We find that the use of the leading-order configurations is crucially effective in suppressing the overlapping problem in the reweighting and thus reducing the statistical errors.

Moving system with action sport cameras: 3D kinematics of the walking and running in a large volume.

Traditionally, motion analysis in clinical laboratories using optoelectronic systems (MOCAP) is performed in acquisition volumes of limited size. Given the complexity and cost of MOCAP in larger volumes, action sports cameras (ASC) represent an alternative approach in which the cameras move along with the subject during the movement task. Thus, this study aims to compare ASC against a traditional MOCAP in the perspective of reconstructing walking and running movements in large spatial volumes, which extend over the common laboratory setup. The two systems, consisting of four cameras each, were closely mounted on a custom carrying structure endowed with wheels. Two different acquisition setups, namely steady and moving conditions, were taken into account. A devoted calibration procedure, using the same protocol for the two systems, enabled the reconstruction of surface markers, placed on voluntary subjects, during the two acquisition setups. The comparison was quantitatively expressed in terms of three-dimensional (3D) marker reconstruction and kinematic computation quality. The quality of the marker reconstruction quality was quantified by means of the mean absolute error (MAE) of inter-marker distance and two-stick angle. The kinematic computation quality was quantified by means of the measure of the knee angle reconstruction during walking and running trials. In order to evaluate the camera system and moving camera effects, we used a Wilcoxon rank sum test and a Kruskal Wallis test (post-hoc Tukey), respectively. The Spearman correlation coefficient (ρ) and the Wilcoxon rank sum test were applied to compare the kinematic data obtained by the two camera systems. We found small ASC MAE values (< 2.6mm and 1.3°), but they were significantly bigger than the MOCAP (< 0.7mm and 0.6°). However, for the human movement no significant differences were found between kinematic variables in walking and running acquisitions (p>0.05), and the motion patterns of the right-left knee angles between both systems were very similar (ρ>0.90, p<0.05). These results highlighted the promising results of a system that uses ASC based on the procedure of mobile cameras to follow the movement of the subject, allowing a less constrained movement in the direction in which the structure moves, compared to the traditional laboratory setup.

Nucleon form factors on a large volume lattice near the physical point in 2+1 flavor QCD

We present results for the isovector nucleon form factors measured on a $96^4$ lattice at almost the physical pion mass with a lattice spacing of 0.085 fm in 2+1 flavor QCD. The configurations are generated with the stout-smeared $O(a)$-improved Wilson quark action and the Iwasaki gauge action at $\beta$=1.82. The pion mass at the simulation point is about 146 MeV. A large spatial volume of $(8.1~{\rm fm})^3$ allows us to investigate the form factors in the small momentum transfer region. We determine the isovector electric radius and magnetic moment from nucleon electric ($G_E$) and magnetic ($G_M$) form factors as well as the axial-vector coupling $g_A$. We also report on the results of the axial-vector ($F_A$), induced pseudoscalar ($F_P$) and pseudoscalar ($G_P$) form factors in order to verify the axial Ward-Takahashi identity in terms of the nucleon matrix elements, which may be called the generalized Goldberger-Treiman relation.

Determinative factors in inhibition of aquaporin by different pharmaceuticals: Atomic scale overview by molecular dynamics simulation

The inhibition of water permeation through aquaporins by ligands of pharmaceutical compounds is considered as a method to control the cell lifetime. The inhibition of aquaporin 1 (AQP1) by bacopaside-I and torsemide, was explored and its atomistic nature was elucidated by molecular docking and molecular dynamics (MD) simulation collectively along with Poisson-Boltzmann surface area (PBSA) method. Docking results revealed that torsemide has a lower level of docking energy in comparison with bacopaside-I at the cytoplasmic side. Furthermore, the effect of steric constraints on water permeation was accentuated. Bacopaside-I inhibits the channel properly due to the strong interaction with the channel and larger spatial volume, whereas torsemide blocks the cytoplasmic side of the channel imperfectly. The most probable active sites of AQP1 for the formation of hydrogen bonds between the inhibitor and the channel were identified by numerical analysis of the bonds. Eventually, free energy assessments indicate that binding of both inhibitors is favorable in complex with AQP1, and van der Waals interaction has an important contribution in stabilizing the complexes.

Lorentzian condition in holographic cosmology

We derive a sufficient set of conditions on the Euclidean boundary theory in dS/CFT for it to predict classical, Lorentzian bulk evolution at large spatial volumes. Our derivation makes use of a canonical transformation to express the bulk wave function at large volume in terms of the sources of the dual partition function. This enables a sharper formulation of dS/CFT. The conditions under which the boundary theory predicts classical bulk evolution are stronger than the criteria usually employed in quantum cosmology. We illustrate this in a homogeneous isotropic minisuperspace model of gravity coupled to a scalar field in which we identify the ensemble of classical histories explicitly.

I = 1 and I = 2 π–π scattering phase shifts from Nf = 2 + 1 lattice QCD

The I=1p-wave and I=2s-wave elastic π–π scattering amplitudes are calculated from a first-principles lattice QCD simulation using a single ensemble of gauge field configurations with Nf=2+1 dynamical flavors of anisotropic clover-improved Wilson fermions. This ensemble has a large spatial volume V=(3.7 fm)3, pion mass mπ=230 MeV, and spatial lattice spacing as=0.11 fm. Calculation of the necessary temporal correlation matrices is efficiently performed using the stochastic LapH method, while the large volume enables an improved energy resolution compared to previous work. For this single ensemble we obtain mρ/mπ=3.350(24), gρππ=5.99(26), and a clear signal for the I=2s-wave. The success of the stochastic LapH method in this proof-of-principle large-volume calculation paves the way for quantitative study of the lattice spacing effects and quark mass dependence of scattering amplitudes using state-of-the-art ensembles.

TheGaia-ESO Survey: New constraints on the Galactic disc velocity dispersion and its chemical dependencies

Understanding the history and the evolution of the Milky Way disc is one of the main goals of modern astrophysics. We study the velocity dispersion behaviour of Galactic disc stars as a function of the [Mg/Fe] ratio, which can be used as a proxy of relative age. This key relation is essential to constrain the formation mechanisms of the disc stellar populations as well as the cooling processes. We used the recommended parameters and chemical abundances of 7800 FGK Milky Way field stars from the second internal data release of the Gaia-ESO Survey. These stars were observed with the GIRAFFE spectrograph, and cover a large spatial volume (6<R<10kpc and |Z|<2kpc). Based on the [Mg/Fe] and [Fe/H] ratios, we separated the thin- from the thick-disc sequence. From analysing the Galactocentric velocity of the stars for the thin disc, we find a weak positive correlation between Vphi and [Fe/H], due to a slowly rotating Fe-poor tail. For the thick disc, a strong correlation with [Fe/H] and [Mg/Fe] is established. We have detected an inversion of the radial velocity dispersion with [Mg/Fe] for thick-disc stars with [Fe/H]<-0.1dex and [Mg/Fe]>+0.2dex. First, the velocity dispersion increases with [Mg/Fe] at all [Fe/H] ratios for the thin-disc stars, and then it decreases for the thick-disc at the highest [Mg/Fe] abundances. Similar trends are observed within the errors for the azimuthal velocity dispersion, while a continuous increase with [Mg/Fe] is observed for the vertical velocity dispersion. The velocity dispersion decrease agrees with previous measurements of the RAVE survey, although it is observed here for a greater metallicity interval and a larger spatial volume. We confirm the existence of [Mg/Fe]-rich thick-disc stars with cool kinematics in the generally turbulent context of the primitive Galactic disc. This is discussed in the framework of the different disc formation scenarios.

Nucleon electromagnetic form factors from lattice QCD using a nearly physical pion mass

We present lattice QCD calculations of nucleon electromagnetic form factors using pion masses $m_\pi$ = 149, 202, and 254 MeV and an action with clover-improved Wilson quarks coupled to smeared gauge fields, as used by the Budapest-Marseille-Wuppertal collaboration. Particular attention is given to removal of the effects of excited state contamination by calculation at three source-sink separations and use of the summation and generalized pencil-of-function methods. The combination of calculation at the nearly physical mass $m_\pi$ = 149 MeV in a large spatial volume ($m_\pi L_s$ = 4.2) and removal of excited state effects yields agreement with experiment for the electric and magnetic form factors $G_E(Q^2)$ and $G_M(Q^2)$ up to $Q^2$ = 0.5 GeV$^2$.

Hydrothermally stable mesoporous aluminosilicates with moderate acidity via degradation-assembly process and improved catalytic properties

Mesoporous aluminosilicates with hydrothermal stability and moderate acidity are synthesized via assembly of microporous zeolite precursors obtained by the degradation of zeolite NaY, denoted as “degradation-assembly” (DA) technique. By controlling the degradation degree of matrix NaY, precursors with larger spatial volume and stronger rigidity will be obtained. The characterization results showed that the walls of the mesophase in MDA (mesoporous aluminosilicate obtained by “DA” method) composed of the preformed zeolite Y building units and the moderate acidity was inherited from the introduced precursors. It was suggested that the more mature assembly units accounted for the increased acidity of MDA with more Al species retained in the framework of mesophases. The resulting aluminosilicates with simultaneously moderate acidity and hydrothermal stability showed superior catalytic properties when used in heavy oil catalytic cracking catalysts.

High-throughput measurement of free-flight kinematics in the dragonfly

High-throughput measurement of free-flight kinematics in the dragonfly

Kinematic groups across the MW disc: Insights from models and from the RAVE catalogue

With the advent of the Gaia data, the unprecedented kinematic census of great part of the Milky Way disc will allow us to characterise the local kinematic groups and new groups in different disc neighbourhoods. First, we show here that the models predict a stellar kinematic response to the spiral arms and bar strongly dependent on disc position. For example, we find that the kinematic groups induced by the spiral arm models change significantly if one moves only ~0.6kpc in galactocentric radius, but ~2kpc in azimuth. There are more and stronger groups as one approaches the spiral arms. Depending on the spiral pattern speed, the kinematic imprints are more intense in nearby vicinities or far from the Sun. Secondly, we present a preliminary study of the kinematic groups observed by RAVE. This sample will allow us, for the first time, to study the dependence on Galactic position of the (thin and thick) disc moving groups. In the solar neighbourhood, we find the same kinematics groups as detected in previous surveys, but now with better statistics and over a larger spatial volume around the Sun. This indicates that these structures are indeed large scale kinematic features.

On the Initial Conditions and Solutions of the Semiclassical Einstein Equations in a Cosmological Scenario

In this paper we shall discuss the backreaction of a massive quantum scalar field on the curvature, the latter treated as a classical field. Furthermore, we shall deal with this problem in the realm of cosmological spacetimes by analyzing the Einstein equations in a semiclassical fashion. More precisely, we shall show that, at least on small intervals of time, solutions for this interacting system exist. This result will be achieved providing an iteration scheme and showing that the series, obtained starting from the massless solution, converges in the appropriate Banach space. The quantum states with good ultraviolet behavior (Hadamard property), used in order to obtain the backreaction, will be completely determined by their form on the initial surface if chosen to be lightlike. Furthermore, on small intervals of time, they do not influence the behavior of the exact solution. On large intervals of time the situation is more complicated but, if the spacetime is expanding, we shall show that the end-point of the evolution does not depend strongly on the quantum state, because, in this limit, the expectation values of the matter fields responsible for the backreaction do not depend on the particular homogeneous Hadamard state at all. Finally, we shall comment on the interpretation of the semiclassical Einstein equations for this kind of problems. Although the fluctuations of the expectation values of pointlike fields diverge, if the spacetime and the quantum state have a large spatial symmetry and if we consider the smeared fields on regions of large spatial volume, they tend to vanish. Assuming this point of view the semiclassical Einstein equations become more reliable.