bluuebunny/crossref_metadata_2025_split huggingface dataset:
A neural network parametrized coagulation rate model for &lt;3 nm titanium dioxide nanoclusters
Authors: Tamadate Tomoya , Yang Suo , Hogan Christopher J. 
Published: February 2023

Coagulation is a key factor governing the size distribution of nanoclusters during the high temperature synthesis of metal oxide nanomaterials. Population balance models are strongly influenced by the coagulation rate coefficient utilized. Although simplified coagulation models are often invoked, the coagulation process, particularly for nanoscale particles, is complex, affected by the coagulating nanocluster sizes, the surrounding temperature, and potential interactions. Toward developing improved models of nanocluster and nanoparticle growth, we have developed a neural network (NN) model to describe titanium dioxide (TiO2) nanocluster coagulation rate coefficients, trained with molecular dynamics (MD) trajectory calculations. Specifically, we first calculated TiO2 nanocluster coagulation probabilities via MD trajectory calculations varying the nanocluster diameters from 0.6 to 3.0 nm, initial relative velocity from 20 to 700 m s−1, and impact parameter from 0.0 to 8.0 nm. Calculations consider dipole–dipole interactions, dispersion interactions, and short-range repulsive interactions. We trained a NN model to predict whether a given set of nanocluster diameters, impact parameter, and initial velocity would lead to the outcome of coagulation. The accuracy between the predicted outcomes from the NN model and the MD trajectory calculation results is &gt;95%. We subsequently utilized both the NN model and MD trajectory calculations to examine coagulation rate coefficients at 300 and 1000 K. The NN model predictions are largely within the range 0.65–1.54 of MD predictions, and importantly NN predictions capture the local minimum coagulation rate coefficients observed in MD trajectory calculations. The NN model can be directly implemented in population balances of TiO2 formation.
Collisional excitation of HCNH+ by He and H2: New potential energy surfaces and inelastic rate coefficients
Authors: Bop C. T. , Lique F. 
Published: February 2023

Protonated molecules have been increasingly detected in the interstellar medium (ISM), and usually astrochemical models fail at reproducing the abundances derived from observational spectra. Rigorous interpretation of the detected interstellar emission lines requires prior calculations of collisional rate coefficients with H2 and He, i.e., the most abundant species in the ISM. In this work, we focus on the excitation of HCNH+ induced by collision with H2 and He. Therefore, we first calculate ab initio potential energy surfaces (PESs) using the explicitly correlated and standard coupled cluster method with single, double, and non-iterative triple excitation in conjunction with the augmented-correlation consistent-polarized valence triple zeta basis set. Both the HCNH+–H2 and HCNH+–He potentials are characterized by deep global minima of 1426.60 and 271.72 cm−1, respectively, and large anisotropies. From these PESs, we derive state-to-state inelastic cross sections for the 16 low-lying rotational energy levels of HCNH+ using the quantum mechanical close-coupling approach. The differences between cross sections due to ortho- and para-H2 impacts turn out to be minor. Using a thermal average of these data, we retrieve downward rate coefficients for kinetic temperatures of up to 100 K. As it could be anticipated, differences of up to two orders of magnitude exist between the rate coefficients induced by H2 and He collisions. We expect that our new collision data will help to improve the disagreement between abundances retrieved from observational spectra and astrochemical models.
Persistent binding at dopamine transporters determines sustained psychostimulant effects
Authors: Niello Marco , Sideromenos Spyridon , Gradisch Ralph , O´Shea Ronan , Schwazer Jakob , Maier Julian , Kastner Nina , Sandtner Walter , Jäntsch Kathrin , Lupica Carl R. , Hoffman Alexander F. , Lubec Gert , Loland Claus J. , Stockner Thomas , Pollak Daniela D. , Baumann Michael H. , Sitte Harald H. 
Published: February 2023

Psychostimulants interacting with the dopamine transporter (DAT) can be used illicitly or for the treatment of specific neuropsychiatric disorders. However, they can also produce severe and persistent adverse events. Often, their pharmacological properties in vitro do not fully correlate to their pharmacological profile in vivo. Here, we investigated the pharmacological effects of enantiomers of pyrovalerone, α-pyrrolidinovalerophenone, and 3,4-methylenedioxypyrovalerone as compared to the traditional psychostimulants cocaine and methylphenidate, using a variety of in vitro, computational, and in vivo approaches. We found that in vitro drug-binding kinetics at DAT correlate with the time-course of in vivo psychostimulant action in mice. In particular, a slow dissociation (i.e., slowkoff) ofS-enantiomers of pyrovalerone analogs from DAT predicts their more persistent in vivo effects when compared to cocaine and methylphenidate. Overall, our findings highlight the critical importance of drug-binding kinetics at DAT for determining the in vivo profile of effects produced by psychostimulant drugs.
Transcytosis-mediated anterograde transport of TrkA receptors is necessary for sympathetic neuron development and function
Authors: Connor Blaine , Moya-Alvarado Guillermo , Yamashita Naoya , Kuruvilla Rejji 
Published: February 2023

In neurons, many membrane proteins, synthesized in cell bodies, must be efficiently delivered to axons to influence neuronal connectivity, synaptic communication, and repair. Previously, we found that axonal targeting of TrkA neurotrophin receptors in sympathetic neurons occurs via an atypical transport mechanism called transcytosis, which relies on TrkA interactions with PTP1B, a protein tyrosine phosphatase. Here, we generated TrkA
R685A
mice, where TrkA receptor signaling is preserved, but its PTP1B-dependent transcytosis is disrupted to show that this mode of axonal transport is essential for sympathetic neuron development and autonomic function
.
TrkA
R685A
mice have decreased axonal TrkA levels in vivo, loss of sympathetic neurons, and reduced innervation of targets. The neuron loss and diminished target innervation phenotypes are specifically restricted to the developmental period when sympathetic neurons are known to rely on the TrkA ligand, nerve growth factor, for trophic support. Postnatal TrkA
R685A
mice exhibit reduced pupil size and eyelid ptosis, indicative of sympathetic dysfunction. Furthermore, we also observed a significant loss of TrkA-expressing nociceptive neurons in the dorsal root ganglia during development in TrkA
R685A
mice, suggesting that transcytosis might be a general mechanism for axonal targeting of TrkA receptors. Together, these findings establish the necessity of transcytosis in supplying TrkA receptors to axons, specifically during development, and highlight the physiological relevance of this axon targeting mechanism in the nervous system.
The SspB adaptor drives structural changes in the AAA+ ClpXP protease during ssrA-tagged substrate delivery
Authors: Ghanbarpour Alireza , Fei Xue , Baker Tania A. , Davis Joseph H. , Sauer Robert T. 
Published: February 2023

Energy-dependent protein degradation by the AAA+ ClpXP protease helps maintain protein homeostasis in bacteria and eukaryotic organelles of bacterial origin. In
Escherichia coli
and many other proteobacteria, the SspB adaptor assists ClpXP in degrading ssrA-tagged polypeptides produced as a consequence of tmRNA-mediated ribosome rescue. By tethering these incomplete ssrA-tagged proteins to ClpXP, SspB facilitates their efficient degradation at low substrate concentrations. How this process occurs structurally is unknown. Here, we present a cryo-EM structure of the SspB adaptor bound to a GFP-ssrA substrate and to ClpXP. This structure provides evidence for simultaneous contacts of SspB and ClpX with the ssrA tag within the tethering complex, allowing direct substrate handoff concomitant with the initiation of substrate translocation. Furthermore, our structure reveals that binding of the substrate·adaptor complex induces unexpected conformational changes within the spiral structure of the AAA+ ClpX hexamer and its interaction with the ClpP tetradecamer.
Understanding language shift
Authors: Grenoble Lenore A , Osipov Boris 
Published: February 2023

Abstract
This is a response to the commentaries on our epistemological paper, The dynamics of bilingualism in language
shift ecologies. The commentaries highlight the challenges in studying language shift ecologies and the competing goals of
different research approaches. We hope this set of papers invokes rich discussion about other possible research questions we can
ask and the research methodologies we can use to answer them.
L2 English learners’ verb lexicalization of motion events
Authors: Jeon Jeeyoung , Sung Min-Chang 
Published: February 2023

AbstractThis study examines the effects of L2 proficiency and manner salience on English learners’ verb lexicalization of spontaneous motion events. Three proficiency groups of L1 Korean learners of L2 English were asked to describe spontaneous motion situations, and their use of verbs was compared to that of native English speakers. Results indicate that L2 learners’ verb lexicalization was heavily influenced by the typological patterns of their native language, but the development of target-like lexicalization patterns occurred even though it plateaued at a certain acquisitional phase. Moreover, it was found that the degree of adopting target-like lexicalization patterns varied by manner-of-motion types (i.e., high-salience manner such asswimversus low-salience manner such aswalk) in all three learner groups, implying that the inherent salience of manner has an impact on L2 lexicalization of spontaneous motion.
General spherical harmonic bra-ket overlap integrals of trigonometric functions
Authors: Lingetti Giuseppe , Pani Paolo 
Published: February 2023

Abstract
Closed formulas in terms of double sums of Clebsch–Gordan coefficients are computed for the evaluation of bra-ket spherical harmonic overlap integrals of a wide class of trigonometric functions. These analytical expressions can find useful application in problems involving non-separable wave equations, e.g. general-relativistic perturbation theory, electromagnetism, quantum theory, etc, wherein the overlap integrals arise from the coupling among different angular modes. We provide some examples related to linear perturbations of spinning black holes in general relativity and modified gravity, in which the analytical formulas for the overlap integrals are particularly useful to compute the black-hole spectrum.
A linear response relation for perturbed Einstein’s equations with a Langevin source: applications to perturbations in compact stars
Authors: Satin Seema 
Published: February 2023

Abstract
A new linear response relation for the perturbed Einstein’s equation is introduced. We give the idea of considering the metric perturbations as a linear response to the fluid (matter) perturbations in strong gravity regions. This can be meaningful when the perturbations in the system are driven by sources internal to the fluid (matter) in the relativistic star. The aim is to study the strong regions embedding the compact matter like that of the internal structure of relativistic stars, with this new framework. The formulations are specifically done to address the generalized stochastic perturbations which can arise in the dense matter at intermediate scales. These internally sourced perturbations lead to the possibility of equilibrium and non-equilibrium (dynamical or thermal) statistical analysis for the properties of compact matter at the sub-hydro mesoscopic scales, which are yet unexplored. A general relativistic Langevin formalism, defining a random driving source and its analytical solutions for a simple example are given. With a first principles approach, this new framework and its potential towards building up a theme of research in asteroseismology is discussed.
CTTK: a new method to solve the initial data constraints in numerical relativity
Authors: Aurrekoetxea Josu C , Clough Katy , Lim Eugene A 
Published: February 2023

Abstract
In numerical relativity simulations with non-trivial matter configurations, one must solve the Hamiltonian and momentum constraints of the ADM formulation for the metric variables in the initial data. We introduce a new scheme based on the standard conformal transverse-traceless decomposition, in which instead of solving the Hamiltonian constraint as a 2nd order elliptic equation for a choice of mean curvature K, we solve an algebraic equation for K for a choice of conformal factor. By doing so, we evade the existence and uniqueness problem of solutions of the Hamiltonian constraint without using the usual conformal rescaling of the source terms. This is particularly important when the sources are fundamental fields, as reconstructing the fields’ configurations from the rescaled quantities is potentially problematic. Using an iterative multigrid solver, we show that this method provides rapid convergent solutions for several initial conditions that have not yet been studied in numerical relativity; namely (a) periodic inhomogeneous spacetimes with large random Gaussian scalar field perturbations and (b) asymptotically flat black hole spacetimes with rotating scalar clouds.
Pole inflation and primordial black holes formation in Starobinsky-like supergravity
Authors: Aoki Shuntaro , Ishikawa Ryotaro , Ketov Sergei V 
Published: February 2023

Abstract
We extend the Cecotti–Kallosh model of Starobinsky inflation in supergravity by adding a holomorphic function to the superpotential in order to generate a large peak in the power spectrum of scalar (curvature) perturbations. In our approach, the singular non-canonical kinetic terms are largely responsible for inflation (as an attractor solution), whereas the superpotential is engineered to generate a production of PBH. We study the cases with (a) a linear holomorphic function, (b) a quadratic holomorphic function, and (c) an exponential holomorphic function, as regards the dependence of inflation and PBH production upon parameters of those functions and initial conditions, as well as verify viability of inflation with our superpotentials. We find that an efficient production of PBH consistent with cosmic microwave background measurements is only possible in the second (b) case. We calculate the masses of the produced PBH and find that they are below the Hawking (black hole) evaporation limit, so that they cannot be part of the current dark matter in our Universe.
New perspectives in time-resolved laser-induced electron diffraction
Authors: De Giovannini Umberto , Küpper Jochen , Trabattoni Andrea 
Published: February 2023

Abstract
Imaging the microscopic world in real space and real time is a grand challenge of science. In the landscape of time-resolved imaging techniques, laser-induced electron diffraction (LIED) has recently shown to be a promising candidate to push the frontiers of ultrafast molecular imaging. In this work, we review the main achievements of LIED research in terms of experimental results and advanced modelling. We also envision interesting perspectives toward the future advancement of time-resolved LIED imaging.
Reduced TiO2 with prolonged electron lifetime for improving photocatalytic water reduction activity
Authors: Sudrajat Hanggara , Susanti Ari , Hartuti Sri 
Published: February 2023

Abstract
The reduction of anatase TiO2 with NaBH4 under argon atmosphere at a high temperature resulted in a longer electron lifetime and a larger electron population. The reduced gray anatase sample with disorder layer showed a higher evolution rate of H2 (130.2 μmol h−1 g−1) compared to pristine TiO2 (24.1 μmol h−1 g−1) in the presence of Pt co-catalyst in an aqueous glucose solution under exposure to ultraviolet light (λ ⩽ 400 nm). Ti3+ and oxygen vacancy defects were proposed to exist in the reduced TiO2. A continuum tail forms above the valence band edge top as a result of these two defects, which contribute to the lattice disorder. This is presumably also the case with the conduction band, which has a continuum tail composed of mid-gap states as a result of the defects. The Ti3+ and oxygen vacancy defects operate as shallow traps for photoexcited electrons, thereby preventing recombination. Since the defects are primarily located at the surface, i.e. in the disorder layer, the photoexcited electrons in shallow traps hence become readily available for the reduction of H3O+ into H2. The prolonged electron lifetime increases the photoexcited electron population in the reduced TiO2, resulting in enhanced water reduction activity.
Bulk-surface coupling in dual topological insulator Bi1Te1 and Sb-doped Bi1Te1 single crystals via electron-phonon interaction
Authors: Mandal Shoubhik , Mallick Debarghya , Bitla Yugandhar , Ganesan R , Kumar P S Anil 
Published: February 2023

Abstract
Recently,

B
i

1

T
e

1

has been proved to be a dual topological insulator (TI), a new subclass of symmetry-protected topological phases, and predicted to be higher order topological insulator (HOTI). Being a dual TI (DTI), Bi1Te1 is said to host quasi-1D surface states (SSs) due to weak TI phase and topological crystalline insulating SSs at the same time. On the other hand, HOTI supports topologically protected hinge states. So,

B
i

1

T
e

1

is a unique platform to study the electrical signature of topological SS (TSS) of fundamentally different origins. Though there is a report of magneto-transport measurements on large-scale Bi1Te1 thin films, the Bi1Te1 single crystal is not studied experimentally to date. Even the doping effect in a DTI Bi1Te1 is missing in the literature. In this regard, we performed the perpendicular and parallel field magneto-transport measurement on the exfoliated microflake of Bi1Te1 and Sb-doped Bi1Te1 single crystals, grown by the modified Bridgmann method. Our metallic sample shows the weak anti-localization behavior analyzed by the multi-channel Hikami-Larkin-Nagaoka equation. We observed the presence of a pair of decoupled TSS. Further, we extracted the dephasing index (β) from temperature (T)-dependence of phase coherence length (L

ϕ

), following the power law equation (L

ϕ

∝

T

−
β

). The thickness-dependent value of β indicates the transition in the dephasing mechanism from electron-electron to electron-phonon interaction with the increase in thickness, indicating the enhancement in the strength of bulk-surface coupling. Sb-doped system shows weakened bulk-surface coupling, hinted by the reduced dephasing indices.
Alanine response to low energy synchrotron x-ray radiation
Authors: van den Elzen P , Sander T , Palmans H , McManus M , Woodall N , Lee N , Fox O J L , Jones R M , Angal-Kalinin D , Subiel A 
Published: February 2023

Abstract

Objective. The radiation response of alanine is very well characterized in the MV photon energy range where it can be used to determine the dose delivered with an accuracy better than 1%, making it suitable as a secondary standard detector in cancer radiation therapy. This is not the case in the very low energy keV x-ray range where the alanine response is affected by large uncertainties and is strongly dependent on the x-ray beam energy. This motivated the study undertaken here. Approach. Alanine pellets with a nominal thickness of 0.5 mm and diameter of 5 mm were irradiated with monoenergetic x-rays at the Diamond Light Source synchrotron, to quantify their response in the 8–20 keV range relative to 60Co radiation. The absorbed dose to graphite was measured with a small portable graphite calorimeter, and the DOSRZnrc code in the EGSnrc Monte Carlo package was used to calculate conversion factors between the measured dose to graphite and the absorbed dose to water delivered to the alanine pellets. GafChromic EBT3 films were used to measure the beam profile for modelling in the MC simulations. Main results. The relative responses measured in this energy range were found to range from 0.616 to 0.643, with a combined relative expanded uncertainty of 3.4%–3.5% (k = 2), where the majority of the uncertainty originated from the uncertainty in the alanine readout, due to the small size of the pellets used. Significance. The measured values were in good agreement with previously published data in the overlapping region of x-ray energies, while this work extended the dataset to lower energies. By measuring the response to monoenergetic x-rays, the response to a more complex broad-spectrum x-ray source can be inferred if the spectrum is known, meaning that this work supports the establishment of alanine as a secondary standard dosimeter for low-energy x-ray sources.
Alfvén eigenmode stability in a JET afterglow deuterium plasma and projections to deuterium–tritium plasmas
Authors: Teplukhina A A , Podestà M , Poli F M , Gorelenkova M , Bonofiglo P J , Collins C S , Dumont R J , Hawkes N C , Keeling D L , Sertoli M , Szepesi G , Thorman A , Contributors JET 
Published: February 2023

Abstract
The performance of fusion devices relies strongly on the good confinement of energetic particles (EPs). Therefore, the investigation of EP transport by magnetohydrodynamic instabilities is one of the key aspects in the development of plasma scenarios. Alfvénic instabilities in particular can lead to significant losses of alpha particles that are essential for plasma self-heating. A so-called afterglow scheme has been developed to study the destabilization of Alfvén eigenmodes (AEs) by alpha particles and associated EP transport in the JET tokamak. In this work, the linear stability of AEs is discussed for the partial afterglow phase in a JET deuterium plasma discharge and for the full afterglow phase in a projected deuterium–tritium (DT) plasma. Thanks to recent upgrades in the tokamak transport code TRANSP, one can account for the contributions of different EP species to mode stability. Analysis of deuterium plasmas shows that AE growth rates are extremely sensitive to the energy and distribution of fast ions. An increase in fast ion energy can lead to more unstable AEs. In the afterglow phase of projected DT plasmas, it is EPs that mostly drive the AEs. However, the drive by alpha particles is comparable to that by beam ions and their contribution to the net growth rate might be hard to separate. According to the discussed projections, the destabilization of AEs might be ineffective because the background plasma damping significantly exceeds the EP drive. In this case, the development of an alternative plasma scenario that allows us to overcome such damping would be required in future experiments.
Rotating spokes and self-organization in an inductive pulsed plasma thruster
Authors: Sharma Arvindh R , Promislow Curtis L , Little Justin M 
Published: February 2023

Abstract
An experimental study of azimuthally rotating spokes in the plasma sheet of an inductive pulsed plasma thruster is presented. High-speed imaging reveals the formation of spokes with mode number ≈ 18 for a range of background pressure and coil discharge conditions. The spoke widths increase and the corresponding spoke orders decrease through an inverse cascade of energy flowing from higher-order to lower-order spokes, resulting in a more uniform plasma sheet. Secondary plasma sheets form in the half-cycle of the current discharge following primary sheet formation. It is observed that the plasma sheet forms earlier in the discharge as the pre-ionizer discharge energy increases, and increasing the background pressure results in higher uniformity when the other conditions are held constant. Spokes rotate predominantly in the

E
⃗

×

B
⃗

drift direction at speeds on the order of critical ionization velocity, and orders of magnitude smaller than the

E
⃗

×

B
⃗

drift speed. Simultaneously counter-rotating spokes are observed under various operating conditions.