bluuebunny/crossref_metadata_2025 huggingface dataset:
Insight into purification of monoclonal antibodies in industrial columns via studies of Protein A binding capacity by in situ ATR-FTIR spectroscopy
Authors: Beattie James W. , Rowland-Jones Ruth C. , Farys Monika , Tran Richard , Kazarian Sergei G. , Byrne Bernadette
Published: July 2021

A combination of static binding capacity analysis and ATR-FTIR spectroscopy reveals that loss of binding capacity is not uniform through a used Protein A column and is not due to loss of Protein A ligand.
A mitochondria-targeted fluorescent probe for monitoring endogenous cysteine in living cells and zebrafish
Authors: Chen Yingshuang , Zhong Xiuli , Yang Xinrui , Zhu Shanmei , Jiang Yuliang , Jin Can
Published: July 2021

A mitochondria-targeted probe BFD was prepared without targeting groups that could be used to monitor endogenous Cys in HeLa cells and zebrafish.
Mechanism of creation and destruction of oxygen interstitial atoms by nonpolar zinc oxide(101̄0) surfaces
Authors: Jeong Heonjae , Li Ming , Kuang Jingtian , Ertekin Elif , Seebauer Edmund G.
Published: July 2021

ZnO(101̄0) exhibits injection barriers for Oi only 0.1–0.2 eV higher than for bulk hopping which slightly lie below 1 eV. This shows facile injection and annihilation may occur readily, as long as the surface remains free from of poisoning adsorbates.
Optimization of spontaneous exchange bias in Mn-rich Heusler alloys
Authors: Ma Yitian , Yang Yayi , Gao Yuan , Hu Yong
Published: July 2021

Spontaneous exchange bias is induced in a Mn-rich Heusler alloys, and its strength is optimized through tuning anisotropies, exchange interactions and ferromagnet/antiferromagnet occupation fractions.
Antimicrobial susceptibility testing by measuring bacterial oxygen consumption on an integrated platform
Authors: Liu Yang , Lehnert Thomas , Mayr Torsten , Gijs Martin A. M.
Published: July 2021

This work reports a microfluidic device for antimicrobial susceptibility testing using bacterial oxygen consumption rate (OCR) as a phenotypic indicator.
Unconventional acoustic approaches for localized and designed micromanipulation
Authors: Kolesnik Kirill , Xu Mingxin , Lee Peter V. S. , Rajagopal Vijay , Collins David J.
Published: July 2021

We highlight recent acoustofluidic advances that demonstrate versatility for activities beyond periodic patterning in pressure nodes.
Design of ‘tolerant and hard’ superhydrophobic coatings to freeze physical deformation
Authors: Dhar Manideepa , Das Avijit , Shome Arpita , Borbora Angana , Manna Uttam
Published: July 2021

The strategic association of multi-acrylate based crosslinkers through 1,4-conjugate addition reaction yielded a hard and tolerant superhydrophobic coating—that prevented deformations, physical erosion and rupture of soft and deformable substrates.
An efficient transition-metal-free route to quinazolin-4(3H)-ones via 2-aminobenzamides and thiols
Authors: Dong Yibo , Zhang Jinli , Yang Jinchen , Yan Congcong , Wu Yangjie
Published: July 2021

An efficient approach to quinazolin-4(3H)-ones was developed by a one-pot intermolecular annulation reaction of o-amino benzamides and thiols.
Preparation of zero-thermal-quenching tunable emission bismuth-containing phosphors through the topochemical design of ligand configuration
Authors: Ma Qincan , Guo Ning , Xin Yanmei , Shao Baiqi
Published: July 2021

We report a high performance bismuth-containing phosphor with zero-thermal-quenching, which can be used for white light illumination and non-contact temperature sensing.
Mechanistic insights into dioxygen activation by a manganese corrole complex: a broken-symmetry DFT study
Authors: Yu Jiangfeng , Lai Wenzhen
Published: July 2021

DFT calculations revealed a novel mechanism for the formation of Mn(v)–oxo in the dioxygen activation by a Mn(iii) corrole complex involving a Mn(iii)–alkylperoxo intermediate.
Thioacetamide-ligand-mediated synthesis of CsPbBr3–CsPbBr3 homostructured nanocrystals with enhanced stability
Authors: He Haiyang , Mei Shiliang , Chen Zhihao , Liu Siyu , Wen Zhuoqi , Cui Zhongjie , Yang Dan , Zhang Wanlu , Xie Fengxian , Yang Bobo , Guo Ruiqian , Xing Guichuan
Published: July 2021

Novel CsPbBr3–CsPbBr3 homostructured NCs with enhanced stability have been achieved by a thioacetamide-oleylamine (TAA-OAm) ligand system.
Efficient organic manganese(ii) bromide green-light-emitting diodes enabled by manipulating the hole and electron transport layer
Authors: Jana Atanu , Sree Vijaya Gopalan , Ba Qiankai , Cho Seong Chan , Lee Sang Uck , Cho Sangeun , Jo Yongcheol , Meena Abhishek , Kim Hyungsang , Im Hyunsik
Published: July 2021

A lead-free, nontoxic green-light-emitting PHOLED is successfully fabricated using a [(H2CCHCH2)(C6H5)3P]2MnBr4 active layer by engineering different hole and electron transport layers.
Photoinduced dynamic effects in the sliding conduction
of K0.3MoO3
Authors: Ogawa N. , Miyano K.
Published: July 2021

The effects of photoexcitation on the dynamics of the CDW in K0.3MoO3 are demonstrated. A light
illumination causes a relaxation of the CDW phase strain, which can be utilized to instantly prepare the
stress-relieved phase configuration as a well-defined initial condition for each measurement. This was clearly
observed in the optical modification of the time evolution of sliding threshold voltage and in the amount of
conduction delay time after the step voltage application.
Electrical resistivity of the quasi-two dimensional diphosphate
tungsten bronzes Kx(P2O4)2(WO$_3)_{2m}$, $m = 8$
Authors: Dumas J. , Devlin H. , Schlenker C. , Perez O.
Published: July 2021

We report a study of the resistivity as a function of temperature (4 K<T<300 K) of single crystals of the
quasi-two dimensional diphosphate tungsten bronzes (DPTBh) Kx(P2O$_4)_2$(WO$_3)_{2m}$ m=8 for 1.30<x<1.55. A
change from metallic to non-metallic behavior is observed for x<1.30. The results are discussed in terms of
disorder and in relation with available band models.
Electronic structure of the Peierls compound K0.9Mo6O17
Authors: Guyot H. , Balaska H. , Marcus J.
Published: July 2021

The purple potassium bronze of molybdenum is a quasi two-dimensional compound showing a Peierls
transition at 120 K. This transition is driven by the properties of the conduction electrons. In order to confirm the
nature of the transition, we have investigated at room temperature the electronic structure of this oxide and
established its band structure in the ΓK direction. A weak conduction band is detected, well separated from the
valence band by a depleted region. The valence band shows several structures attributed to oxygen-type states and to
the K3p shallow core level. The structures of the conduction band reveal the presence of at least two bands crossing
the Fermi level, in relatively good agreement with the calculated band structure.
Focused-ion-beam fabricated charge density wave devices
Authors: Slot E. , van der Zant H. S.J.
Published: July 2021

We have fabricated a variety of Charge-Density-Wave (CDW) devices using a focused-ion-beam (FIB)
process. The FIB is used to etch any desired geometry in crystals, like constrictions, tears, trenches, zigzag
patterns etcetera. We have studied the electrical transport of these devices. This study includes: finite size effects
(e.g. dependence of the threshold for CDW sliding on the width while maintaining the same thickness of
samples), conduction perpendicular to the chains, geometrical effects and CDW junctions. We have found
complete mode-locking on CDW constrictions, indicating that the high-quality crystal properties are preserved
after FIB processing. This makes the process a useful technique to study submicron CDW dynamics.
Spherical crystals
Authors: Bowick M. J.
Published: July 2021

The structure of condensed matter order may change when
the medium is curved. This is illustrated for the case of spherical
crystals formed by self-assembled colloidal beads on water droplets
in oil. Beyond a minimum crystal size novel grain boundary scars
proliferate in the ground state.
Polarization catastrophe in doped cuprates and metal-ammonia
solutions. Metal-to-superconductor transition versus phase
separation
Authors: Quemerais P. , Raimbault J.-L. , Fratini S.
Published: July 2021

On doping polar dielectrics, such as cuprates (solid) or amonia (liquid), the polarization induces the
formation of polarons or solvated electrons. However, the exact role of such entities in the metal-to-insulator
transition (MIT) which occurs at some critical densities still remains unclear. We think that their formation
together with their long-range Coulomb interactions are responsable for a polarization catastrophe leading to the
MIT. Moreover, the accompanishing phenomena is the occurence of a negative sign of the static dielectric constant,
which could yield either an insulator-to-superconductor transition in cuprates, either a phase separation in
metal-ammonia solutions. The difference of hehavior possibly could come from the nature of the counter ions of the
doping charges, which are essentially frozen in oxides, while they remain in a liquid state in metal-ammonia
system.
Thermodynamic and statistical properties of charged topological
defects
Authors: Teber S.
Published: July 2021

We focus on the statistical and thermodynamic properties of systems with
competing long-range interactions. The studies are based on the physics of quasi-one dimensional
system with special interest towards their topological defects, the so-called solitons. We have
been considering ensembles of solitons resulting from the degeneracy of the ground state of
the system. This is the case of various charge density-wave systems such as polyacetylene-like
polymers where the solitons are the non-trivial excitations connecting different ground-states.
We have been interested in particular with a one component plasma with $3D$ Coulomb
interactions of such defects, mainly in 2 space dimensions. The $3D$ case has also been
considered. The quasi-one dimensional nature of the system is responsible for the confinement
of the solitons. This competition between confinement and Coulomb has been formulated
and some of its non-trivial effects analyaed. This led us to study the statistical properties of
charged interfaces: strings or domain walls in $3D$. We have found that shape instabilities, due
to the competing interactions, play a fundamental role. The obtained results show similarities
with experimental work in the field of stripe phases in cuprate oxides.
Disordered elastic systems and electronic crystals
Authors: Giamarchi T. , Chitra R. , Le Doussal P.
Published: July 2021

Electrons can crystallize to form a Wigner crystal. This crystallization is
particularly effective in two dimensions. The effect of disorder on such electronic crystals can be taken
into account using the same techniques and concepts, in particular the notion of Bragg glass
phase, than the one developed to tackle classical disordered elastic systems. We analyze the
properties of such a disordered Wigner crystal and discuss the physical consequences, both for
the thermodynamics (compressibility etc.) and for the transport properties. This approach
allows a good description of the optical conductivity and in particular to obtain correctly the
density and field dependence of the pinning frequency. Relevance to experimental systems is
discussed.
Comparison of elastic anomalies accompanying
charge-density-wave depinning in TaS3 and NbSe3
Authors: Brill J. W. , Zhan X. , Staresinic D. , Borovac A. , Biljakovic K.
Published: July 2021

We compare the electric field and frequency dependence of the complex shear moduli of the
charge-density-wave (CDW) conductors, TaS3 and NbSe3. For both materials, the magnitudes of the shear moduli decrease when the
CDW becomes depinned, but qualitatively different behaviors are observed for their internal friction. For TaS3 the
frequency dependence of the complex modulus seems to be well described in terms of relaxational dynamics, but this is
not the case for NbSe3. The anomalies are discussed in terms of different models of CDW response to crystal strain.
Hysteresis in thermal expansion of the quasi 1-dimensional
conductor TaS3: Coupling of the underlying and the electronic
crystals
Authors: Pokrovskii V. Ya. , Golovnya A. V. , Shadrin P. M.
Published: July 2021

An interferometer-based setup for measurements of length of needle-like samples is developed, and
thermal expansion of o-TaS3 crystals is studied. Below the Peierls transition the temperature hysteresis of length L is
observed, the width of the hysteresis loop $\delta L/L$ being up to $5\times 10^{-5}$. Curiously, $L(T)$ changes so that
it is in front of its
equilibrium value. The hysteresis loop couples with that of conductivity. With lowering T the charge-density waves'
(CDW) elastic modulus grows and at 100 K becomes comparable with that of the lattice Yl. The results justify the
assumption about the strain dependence of the CDW wave vector and clarify the nature of the anomalies of Yl which
occur on the CDW depinning. In particular, Yl, is expected to show a strong drop in the static regime, if measured at
sufficiently small sample elongation $(\delta L/L < 10^{ -5}) $.
Wavelet analysis of a signal produced by moving CDW
Authors: Preobrazhensky V. B. , Danilov Ju. A. , Grebenkin A. P.
Published: July 2021

We present a survey of our recent results on peculiarities of CDW dynamics in o-TaS, along with the new
ones related to time variations of CDW velocity. The signal produced by moving CDW including both the
narrow-band (NB) signal and the broad-band (BB) “noise" has been captured and digitised in real time. This signal was
analysed using diverse wavelet transform based methods. Several specific features found to be characteristic for CDW
motion will be discussed: the lack of correlation between so called “harmonics" and the main frequency of NB signal;
the fine structure ofNB line; the singularities in a BB signal; the fast temporal variations of CDW velocity.
Phase separation in the two-dimensional electron liquid
in MOSFETs
Authors: Spivak B.
Published: July 2021

We show that the existence of an intermediate phase between the Fermi liquid
and the Wigner crystal phases is a generic property of the two-dimensional pure electron
liquid in MOSFET's at zero temperature. The physical reason for the existence of the
phases is a partial separation of the uniform phases. We discuss properties of these phases
and a possible explanation of experimental results on transport properties of low density
electron gas in MOSFET's. We also argue that in certain range of parameters the partial
phase separation corresponds to a supersolid phase discussed in [25].
One-dimensionality and neutral-to-ionic transition
of some mixed-stack charge-transfer complexes
Authors: Buron M. , Collet E. , Lemée-Cailleau M. H. , Cailleau H. , Luty T. , Ravy S. , Bérar J. F.
Published: July 2021

Mixed-stack charge-transfer (CT) complexes undergoing the neutral-ionic (N-I) phase transition are molecular
materials formed of stacks where electron donor (D) and acceptor (A) molecules regularly alternate. In the N phase, the CT is
low and molecules are situated on inversion centers, while in the I phase, the increase of CT is accompanied by a lattice
distortion (dimerization process and symmetry breaking). The one-dimensional (1D) architecture triggers the chain
multistability by stabilizing lattice-relaxed (LR)-CT excitations ...D° A° D° A° $(D^+A^-)(D^+A^-)(D^+A^-)$ Do A"
D° A° D°... These
1D nano-scale objects are at the heart of the equilibrium N-I phase transition and govern the fascinating physical properties
such as giant dielectric response or photo-induced phase transformations. In this contribution, the 1D character of these critical
excitations will be demonstrated by direct observation using high resolution X-Ray diffraction.
Layered tungsten bronzes: Tuning the optical properties
by changing the layer thickness
Authors: Musfeldt J. L. , Zhu Z. T. , Teweldemedhin Z. S. , Greenblatt M.
Published: July 2021

We investigated the optical properties of a series of monophosphate tungsten bronzes
(P02)4(W03)2m (m=2,4, 6,7) as a function of layer thickness, with special attention on the
m=7 density wave superconductor. These materials have several layers of corner-sharing
WO6 octahedra separated by one PO4 layer, leading to a tunable octahedral layer thickness
with m. In the optical regime, the spectra of the m=2, 4, 6, and 7 materials display an
anisotropic electronic excitation, originating from the W intra t2g d to d transition. The
intensities and frequencies of these excitations vary with the octahedral layer thickness,
consistent with a softer lattice with increasing m. The low-frequency electrodynamics of the
monophosphate tungsten bonzes show a gap or pseudogap feature in the infrared,
demonstrating a ubiquitous bound camer response. The m=7 density wave superconductor is
especially interesting. The variable temperature ab-plane spectra display a suppression of the
optical conductivity along the b-axis below 140 K, giving rise to charge localization and
anisotropic charge density wave gap formation near 1400 cm-1. This middle infrared charge
localization is directly related to the appearance of both flat and dispersive bands along b.
Although oscillator strength is redistributed among the free carrier response, charge density
wave gap absorption, and d to d transition in the density wave states, the spectral weight is
largely conserved below the plasma frequency. Based upon these observations, P4W 14050 is
another example of a superconductor with an unusual normal state.
Fermi surface interference effects and angular magnetic
oscillations in Q1D conductors
Authors: Lebed A. G. , Naughton M. J.
Published: July 2021

We have derived a common analytical expression to describe angular magnetic oscillations
observed in quasi-one-dimensional (Q1D) conductors (TMTSF)2X and (DMET)2I3.
Among these are the
Danner et al. oscillations, the “third angular effect", and very rich angular oscillations
discovered by Lee
et al. The physical meaning of the latter oscillations is shown
to be related to interference effects.
Comparison of two transformation plasticity models, with and
without kinematic hardening for bainitic transformation
under non-proportional loading path
Authors: Coret M. , Combescure A.
Published: July 2021

This article deals with the multiphasic, anisothermal behaviour of
16MND5 steel under complex loading. We are focusing more specifically
on the modelization of transformation plasticity induced by proportional
or nonproportional biaxial loading during the bainitic transformation.
A first part recalls Leblond's transformation plasticity model with or without
hardening.
We also describe the experimental setup used to get transformation plasticity
tests under tension-torsion loadings.
The last part deals with the TrIP models (with or without hardening)
identification and their use for the nonproportional tests simulation.
Monte Carlo modelling of recrystallization in metals
Authors: Tarasiuk J. , Gerber Ph. , Bacroix B.
Published: July 2021

A Monte Carlo (MC) procedure was applied to study static recrystallization processes. The initial microstructure, stored energy and orientation within each grain were taken from EBSD measurements. Site orientations used in the model may change continuously in Euler space. Several types of site saturated nucleation were implemented in the model. A standard MC algorithm was used and tested in several ways. The grain size distribution and final recrystallization texture obtained from the model were compared with experimental ones. The agreement between both sets of data is satisfactory. As some minor experimental effects are not observed in the model, some improvements are finally proposed.
Methodology for modeling the EB-PVD coating process
Authors: Nastac L. , Dax F. R. , Hanusiak W.
Published: July 2021

This paper presents a methodology for modeling and analyzing the Electron Beam-Physical Vapor Deposition (EB-PVD) coating process. The Knudsen (Kn) number for the current processing conditions is near but smaller than 0.1 so the continuum approach (based on Navier-Stokes equations) is still valid though the dilute gas regime is considered. The methodology developed in this work is applied to optimization of the evaporation and deposition rates and patterns of metal vapors on ceramic substrates. The methodology is based on the numerical solution of evaporation, fluid flow, species transfer, heat transfer, and a deposition/condensation kinetics model. The models developed for the analysis of the coating process include an ingot EB-melting/evaporation model, a computational fluid dynamics (CFD)-vapor distribution/plume dynamics model (chamber model), and a coating-kinetics model. Numerical simulations at the macro-level were conducted using CFD software. The results from the ingot EB-melting/evaporation model are used as input data in the CFD-vapor distribution model. The coating-kinetics model uses as input, data pressure, temperature, and concentration of Ti-6Al-4V (Ti-6-4) vapors computed with the CFD model. To account for the rarefied gas regime (where Knudsen number [Kn] could be larger than 0.1), appropriate low-pressure “boundary slip conditions” with momentum and thermal accommodation coefficients as a function of Kn were used. Numerical results for temperature and Ti-6-4 vapor concentration profiles in the chamber are presented. Experiments conducted at FMW Composite Systems Inc. are also presented.
Plasma spray process modelling using artificial neural networks: Application to Al2O3-TiO2 (13% by weight) ceramic coating structure
Authors: Guessasma S. , Montavon G. , Coddet C.
Published: July 2021

Thermal spraying is a versatile technique of coating manufacturing implementing large variety of materials and processes. The manufacture control is constrained by the understanding of the physical phenomena occurring during the spraying. It is however penalized by the large number of processing parameters (up to 50), their interdependencies, their correlations with the coating attributes and the stability of the process. Numerous statistical, heuristic or physical models intended to response to these constrains, very often partially because considering some aspects of the process.
This work aims at considering a more global approach based on a powerful statistical methodology using artificial intelligence. Following this approach, the physical phenomena are encoded in a structure called Artificial Neural Network (ANN). An application of the ANN methodology is discussed in the case of the APS spray process. Some processing parameters categories are related to some coating properties for alumina-titania (13% by weight) ceramic coatings. ANN optimization is presented and discussed. Predicted results show globally a well agreement with the experimental values. Some conclusions point out the advantages of the ANN on the conventional methods, such as the design of experiments, used usually to recognize the controlling factors in a process.
Simulation of carburizing-quenching of a gear. Effect of carbon content on residual stresses and distortion
Authors: Mukai R. , Ju D.-Y.
Published: July 2021

Predictions of deformation, residual stresses and hardness after heat treatment of gears by numerical simulation are very useful to determine optimum condition to decrease the distortion of machinery parts. In this paper, simulation on carburizing quenching of a helical gear made of carbon steel SCr420 was carried out using three-dimensional coupled analysis based on thermo-mechanical theory considering phase transformation. The expansion and latent heat due to phase transformation at various carburizing conditions were measured by TMA and DSC to determine the thermal physical properties of SCr420 carbon steel. The influence of the transformation plasticity strain on deformation, residual stress and hardness of a gear was clarified in the simulation. The accuracy of simulation also is verified by the comparison between the experimental data and the simulated result of the distortion and residual stress. From the predicted results, improvement of the hardness and strength on surface of the gear due to the carburizing-quenching process can be verified.
Precipitation kinetics of NbC in ferrite of a Nb microalloyed steel
Authors: Choi Y.-H. , Shin H.-C. , Choi C.-S. , Lee Y.-K.
Published: July 2021

The precipitation kinetics of NbC in ferrite matrix of a Nb microalloyed steel was investigated experimentally and numerically. The change in electrical resistivity due to NbC precipitation was measured at different constant temperatures as a function of holding time and was converted to the precipitation kinetics of NbC using a lever rule. The precipitation kinetics was compared with a classical nucleation and growth model and with the hardness. There is a good match among the calculated and measured precipitation kinetics of NbC and the hardness. The numerical and experimental results have been used to construct a precipitation-temperature-time diagram of NbC in ferrite matrix of the Nb microalloyed steel.
Thermal stress history in high-tensile strength steels during weld process
Authors: Mochizuki M. , Toyoda M.
Published: July 2021

Thermal and residual stresses in High-Tensile Strength Steels during weld process are numerically simulated considering phase
transformation effect. Fundamental study for the history of thermal stress
due to phase transformation and residual stress during
welding heat cycles is studied in order to investigate the generating
mechanism of residual stress and the effects of material properties
on stress generation. Two materials of high-tensile strength steels are used
in the numerical simulation and experiment. Material
property of each microstructural phase is used and the time- and
temperature-dependant proportion of microstructure are considered by
using CCT-diagram in the analysis. Thermal stress history obtained by the
simulation agrees well with the experimental result during
welding heat cycles. Some applications to repair welds and fillet-weld
joints of the analytical method are then introduced.
Numerical modelling and physical simulation of the softening behaviour of hot work tool steels during thermal fatigue
Authors: Siller I. , Waldhauser W. , Ebner R.
Published: July 2021

Fatigue due to thermal cycling is one of the main reasons for the damage of tools used in die casting processes. In order to investigate the thermal fatigue behaviour of tool steels a thermal fatigue testing facility was designed and built up. For better understanding of the mechanisms of thermal fatigue finite element-simulations were carried out. To specify the cyclic material behaviour push-pull-tests at different temperatures were performed. The Chaboche-model was used to describe the kinematic material response. Isotropic softening is also taken into account. Depending on the arising accumulated plastic strain stable cyclic deformation or continuous softening occurs. The results are consistent with the accomplished thermal fatigue tests on different hot work tool steels.
A finite volume analysis of two-dimensional transient heat transfer in TIG welding
Authors: Chaouch K. T. , Maza H. , Belkessa B.
Published: July 2021

The thermal history of a weld joint produced by gas tungsten arc welding process (TIG) is analyzed using two dimensional finite volume method . One of the fundamental problems in the analysis of heat flow during welding consists in defining welding heat source model. In our analysis the heat source is approximated by the Gaussian distribution for the heat flux delivered by the welding arc. Temperature-dependent thermal properties and convective and radiative surface thermal conditions are considered. Computations are carried out for butt welding of two thin plates of carbon steel and austenitic stainless steel. To assess the accuracy of the model, the computed sizes of the heat affected zone and melt pool zone are compared with available experimentally measured values. The results indicate good agreement.
Structure of the metallurgically oriented modelling system TK-StripCam for simulation of hot strip manufacture and application in research and production practice
Authors: Lotter U. , Schmitz H.-P. , Zhang L.
Published: July 2021

For the prediction of mechanical properties of hot strip from production conditions by metallurgically oriented computer assisted simulation it is necessary to model all the numerous metallurgical processes leading to the microstructure of the finished product. The relevant microstructural parameters, calculated in this way, finally are converted into mechanical properties by application of suitable algorithms. At ThyssenKrupp Stahl such a metallurgically oriented simulation system has been developed and established under the name TK-StripCam. It is based on empirical-physical models. It allows on the one hand to predict important mechanical properties with considerable precision from production parameters as rolling schedule, cooling conditions etc. On the other hand by means of the simulation system course and kinetics of each metallurgical process included may be studied. It is evident that in a steel plant such a powerful tool finds a great variety of applications extending from offline use as a tool for development of steels and processes to inline use in the rolling mill to control the mechanical properties during production. In this work details of the philosophy and structure of the simulation system and examples for its application are presented.
A new spectral analysis of stationary random Schrödinger operators
Authors: Duerinckx Mitia , Shirley Christopher
Published: July 2021

Motivated by the long-time transport properties of quantum waves in weakly disordered media, the present work puts random Schrödinger operators into a new spectral perspective. Based on a stationary random version of a Floquet type fibration, we reduce the description of the quantum dynamics to a fibered family of abstract spectral perturbation problems on the underlying probability space. We state a natural resonance conjecture for these fibered operators: in contrast with periodic and quasiperiodic settings, this would entail that Bloch waves do not exist as extended states but rather as resonant modes, and this would justify the expected exponential decay of time correlations. Although this resonance conjecture remains open, we develop new tools for spectral analysis on the probability space, and in particular, we show how ideas from Malliavin calculus lead to rigorous Mourre type results: we obtain an approximate dynamical resonance result and the first spectral proof of the decay of time correlations on the kinetic timescale. This spectral approach suggests a whole new way of circumventing perturbative expansions and renormalization techniques.
Understanding the roles of atomic layer deposition in improving the electrochemical performance of lithium-ion batteries
Authors: Jin Ye , Yu Han , Liang Xinhua
Published: July 2021

Rechargeable lithium-ion batteries have been widely used as energy storage devices in electric vehicles and other smart devices due to their excellent properties, such as high energy and power densities, long-term service life, and acceptable cost. The electrochemical performance of the materials in a lithium-ion battery system determines the performance of the battery, so it is essential that the electrochemical properties of these materials be improved. Atomic layer deposition is a versatile thin film coating technique for surface functionalization that can deposit a highly uniform thin film of nanoscale thickness on battery components, and it has been proven to improve the electrochemical performance of materials that operate in a lithium-ion battery system, such as rate capability, interface stability, and cycling life. This review paper focuses on recent advances of application of atomic layer deposition in lithium-ion batteries and summarizes the roles of such thin film coatings in improving the electrochemical performance of batteries. The present review summarizes and classifies the latest understanding of improvement mechanisms proposed by researchers according to different components in lithium-ion batteries, including cathodes, anodes, separators, and solid electrolytes. This review will not only help researchers in this field to comprehend the roles of atomic layer deposition thin film coating for improving the performance of various components in a battery system, but will also help them choose appropriate coating materials on battery components. In addition, we briefly discuss the limitations of atomic layer deposition in lithium-ion battery applications and the challenges that it faces in the future.
Atomic-scale understanding on the physics and control of intrinsic point defects in lead halide perovskites
Authors: Kang Jun , Li Jingbo , Wei Su-Huai
Published: July 2021

Lead halide perovskites (LHPs) have attracted considerable attention as promising materials for photovoltaic and optoelectronic applications. Intrinsic point defects play an important role in determining the performance of semiconductor devices. LHPs exhibit strong ionic character and unique electronic structure; thus, their defect properties are quite different from conventional covalent bond semiconductors. Understanding the defect science is crucial to the performance optimization of LHP-based devices. State-of-the-art first-principles calculation methods enable one to explore atomistic mechanisms of various defect-related processes, and tremendous efforts from theoretical simulations have provided invaluable insights to the defect physics and defect control of LHPs. In this review, we summarize recent progress, made with the help of theoretical modeling, on atomic-scale understanding about intrinsic point defects and related processes in LHPs. The fundamental properties of intrinsic point defects in LHPs are first introduced, including defect formation energy, charge transition level, and defect tolerance and its origin. A particular emphasis is given to the effects of band edge position on calculated defect properties. The impact of these defects on structural properties, carrier dynamics, and photoluminescence of LHPs is then presented. Advanced strategies to engineer the defects in LHPs are also reviewed, such as growth condition, defect passivation, and doping. Finally, we discuss open issues and outline directions toward a better understanding of defects of LHPs from a theoretical perspective. The goal of the review is to provide a comprehensive summary of atomic-scale understanding of intrinsic point defects in LHPs and to help further related research in the perovskite community.
Observation of ICRH effect on toroidal rotation for Ohmic and ECH plasmas in KSTAR
Authors: Lee S. G. , Seol J.
Published: July 2021

Toroidal rotation behaviors are investigated in KSTAR when ion cyclotron resonance heating (ICRH) is applied in Ohmic and electron cyclotron resonance heating (ECH) plasmas. The ICRH induces the core toroidal rotation to the co-current direction, and H-mode transition is achieved by ICRH in ECH plasmas. Distinctive behaviors of the toroidal rotation during L- to H-mode transition triggered by ICRH and influences of edge localized modes in toroidal rotation are discussed.
Some general solutions for linear Bragg–Hawthorne equation
Authors: Yi Ting
Published: July 2021

Linear cases of Bragg–Hawthorne equation for steady axisymmetric incompressible ideal flows are systematically discussed. The equation is converted to a more convenient form in a spherical coordinate system. A new vorticity decomposition is derived. General solutions for 16 linear cases of the equation are obtained. These solutions can be specified to gain new analytical vortex flows, as examples in the paper demonstrate. A lot of well-known solutions like potential flow past a sphere, Hill's vortex with and without swirl, are included and extended in these solutions. Special relations between some vortex flows are also revealed when exploring or comparing related solutions.
Solving the Wigner equation with signed particle Monte Carlo for chemically relevant potentials
Authors: Wang Yu , Simine Lena
Published: July 2021

Expanding the set of stable, accurate, and scalable methods for simulating molecular quantum dynamics is important for accelerating the computational exploration of molecular processes. In this paper, we adapt the signed particles Monte Carlo algorithm for solving the transient Wigner equation to scenarios of chemical interest. This approach was used in the past to study electronic processes in semi-conductors, but to the best of our knowledge, it had never been applied to molecular modeling. We present the algorithm and demonstrate its excellent performance on harmonic and double well potentials for electronic and nuclear systems. We explore the stability of the algorithm, discuss the choice of hyper-parameters, and cautiously speculate that it may be used in quantum molecular dynamics simulations.
Hydrogen bonding networks and cooperativity effects in the aqueous solvation of trimethylene oxide and sulfide rings by microwave spectroscopy and computational chemistry
Authors: Silva Weslley G. D. P. , van Wijngaarden Jennifer
Published: July 2021

The intermolecular interactions responsible for the microsolvation of the highly flexible trimethylene oxide (TMO) and trimethylene sulfide (TMS) rings with one and two water (w) molecules were investigated using rotational spectroscopy (8–22 GHz) and quantum chemical calculations. The observed patterns of transitions are consistent with the most stable geometries of the TMO–w, TMO–(w)2, and TMS–w complexes at the B2PLYP-D3(BJ)/aug-cc-pVTZ level and were confirmed using spectra of the 18O isotopologue. Due to its effectively planar backbone, TMO offers one unique binding site for solvation, while water can bind to the puckered TMS ring in either an axial or equatorial site of the heteroatom. In all clusters, the first water molecule binds in the σv symmetry plane of the ring monomer and serves as a hydrogen bond donor to the heteroatom. The second water molecule is predicted to form a cooperative hydrogen bonding network between the three moieties. Secondary C–H⋯O interactions are a key stabilizing influence in trimers and also drive the preferred binding site in the TMS clusters with the axial binding site preferred in TMS–w and the equatorial form calculated to be more stable in the dihydrate. Using an energy partition scheme from the symmetry-adapted perturbation theory for the O, S, and Se containing mono- and dihydrates, the intermolecular interactions are revealed to be mainly electrostatic, but the dispersive character of the contacts is enhanced with the increasing size of the ring’s heteroatom due to the key role of longer-range secondary interactions.
Development of a single crystal sample holder for interfacing ultrahigh vacuum and electrochemical experimentation
Authors: Bruce Jared P. , Nguyen Khanh-Ly C. , Scholten Fabian , Arán-Ais Rosa M. , Navarro Juan J. , Hartmann Jens , Heyde Markus , Cuenya Beatriz Roldan
Published: July 2021

Electrocatalyst surfaces prepared under ultrahigh vacuum (UHV) conditions can create model surfaces to better connect theoretical calculations with experimental studies. The development of a single crystal sample holder and inert electrochemical cells prepared with modularity and chemical stability in mind would allow for expensive single crystals to be reused indefinitely in both UHV and electrochemical settings. This sample holder shows reproducible surface preparations for single crystal samples and consistent electrochemical experiments without the introduction of impurities into the surface. The presented setup has been used as a critical piece for the characterization of Cu(111) surfaces under CO2 electrochemical reduction reaction conditions as a test case.
Ultra-small SNP panels to uniquely identify individuals in thousands of samples
Authors: Dominik S. , Duff C. J. , Byrne A. I. , Daetwyler H. , Reverter A.
Published: July 2021

Context Genomic profiles are the only information source that can uniquely identify an individual but have not yet been strongly considered in the context of paddock to plate traceability due to the lack of value proposition. Aim The aim of this study was to define the minimum number of single nucleotide polymorphisms (SNP) required to distinguish a unique genotype profile for each individual sample within a large given population. At the same time, ad hoc approaches were explored to reduce SNP density, and therefore, the size of the dataset to improve computing efficiency and storage requirements while maintaining informativeness to distinguish individuals. Methods Data for this study included two datasets. One included 78 411 high-density SNP genotypes from commercial Angus cattle and the other 2107 from a research data (1000-bull genome data). In a stepwise approach, different-size SNP panels were explored, with the last step being a successive removal resulting in the smallest set of SNPs that still produced the maximum number of unique genotypes. Key results First study that has demonstrated for large datasets, that ultra-small SNP panels with 20–23 SNPs can generate unique genotypes for up to ~80 000 individuals, allowing for 100% matching accuracy. Conclusions Ultra-small SNP panels could provide an efficient method to approach the large-scale task of the traceability of beef products through the beef supply chain. Implications Genomic tools could enhance supply-chain traceability.
Determining the associated risk of beach-washed logs and their origin at Milman Island, a nesting ground for the endangered hawksbill turtle (
Authors: Smith Caitlin E. , Walker James , Donnan Karen , Riskas Kimberly , Madden Hof Christine A.
Published: July 2021

Globally, beach-washed logs have been shown to negatively affect marine turtle nesting, but the effects and origin of beach-washed logs on remote beaches in Australia have not yet been investigated. This study presents a novel investigation into the species and origin of timber logs washed ashore on an endangered marine turtle nesting beach at Milman Island, in the Great Barrier Reef, and their potential impact on nesting attempts. A spatial analysis of the coincidence of beach-washed logs and nesting attempts highlighted several areas around Milman Island that should be prioritised for future action to remove high-impact logs. Probable log origin was determined by tree species analysis and validated through ocean current modelling. This indicated that timber species found on Milman Island had a probable origin in the Coral Sea, including Papua New Guinea and the Solomon Islands. Manipulative experiments involving the presence or absence of beach-washed logs could be the next step in further understanding the relationship between the nesting behaviour of the Eretmochelys imbricata population on Milman Island and beach-washed logs.
Computing the Riemannian curvature of image patch and single-cell RNA sequencing data manifolds using extrinsic differential geometry
Authors: Sritharan Duluxan , Wang Shu , Hormoz Sahand
Published: July 2021

Significance

High-dimensional datasets are becoming increasingly prevalent in many scientific fields. A universal theme connecting these high-dimensional datasets is the ansatz that data points are constrained to lie on nonlinear low-dimensional manifolds, whose structure is dictated by the natural laws governing the data. While tools have been developed for estimating global properties of these data manifolds, estimating the Riemannian curvature, a local property, has not been considered. Computing curvature of data manifolds offers both detailed criteria with which to evaluate models of these complex data (e.g., a Klein bottle model of image patches) and a way to explore detailed geometric features that cannot simply be visualized by the naked eye (e.g., in single-cell RNA-sequencing data).
Computational design of a synthetic PD-1 agonist
Authors: Bryan Cassie M. , Rocklin Gabriel J. , Bick Matthew J. , Ford Alex , Majri-Morrison Sonia , Kroll Ashley V. , Miller Chad J. , Carter Lauren , Goreshnik Inna , Kang Alex , DiMaio Frank , Tarbell Kristin V. , Baker David
Published: July 2021

Significance

Programmed cell death protein-1 (PD-1) inhibitory antibodies, often referred to as checkpoint inhibitors, have revolutionized the treatment of cancer. However, there is an unmet need for PD-1 agonists to treat autoimmune disorders. Herein, we describe the de novo design of a small, stable PD-1 binding protein and development of a synthetic PD-1 agonist.
Global biogeography of chemosynthetic symbionts reveals both localized and globally distributed symbiont groups
Authors: Osvatic Jay T. , Wilkins Laetitia G. E. , Leibrecht Lukas , Leray Matthieu , Zauner Sarah , Polzin Julia , Camacho Yolanda , Gros Olivier , van Gils Jan A. , Eisen Jonathan A. , Petersen Jillian M. , Yuen Benedict
Published: July 2021

In the ocean, most hosts acquire their symbionts from the environment. Due to the immense spatial scales involved, our understanding of the biogeography of hosts and symbionts in marine systems is patchy, although this knowledge is essential for understanding fundamental aspects of symbiosis such as host–symbiont specificity and evolution. Lucinidae is the most species-rich and widely distributed family of marine bivalves hosting autotrophic bacterial endosymbionts. Previous molecular surveys identified location-specific symbiont types that “promiscuously” form associations with multiple divergent cooccurring host species. This flexibility of host–microbe pairings is thought to underpin their global success, as it allows hosts to form associations with locally adapted symbionts. We used metagenomics to investigate the biodiversity, functional variability, and genetic exchange among the endosymbionts of 12 lucinid host species from across the globe. We report a cosmopolitan symbiont species,
Candidatus
Thiodiazotropha taylori, associated with multiple lucinid host species.
Ca.
T. taylori has achieved more success at dispersal and establishing symbioses with lucinids than any other symbiont described thus far. This discovery challenges our understanding of symbiont dispersal and location-specific colonization and suggests both symbiont and host flexibility underpin the ecological and evolutionary success of the lucinid symbiosis.
Translation of metaphorical idioms
Authors: Su Ke
Published: July 2021

Idioms are one of the most problematic areas of translation. The difficulties in translating them largely come from their semantic opacity due to “the metaphorical use of the words they encompass” (Saeed 2017, 489). This study investigates the strategies used in the translation of metaphorical idioms, specifically idioms with stock metaphors, which have greater metaphorical force and more salient images than dead metaphors. The translation strategies were surveyed in the two English translations of the classic Chinese novel,Hongloumeng(Dream of the red chamber). The results show that the choice of strategies is influenced by the relationship between the source language and the target language, the source text’s status, and the translators’ specific approaches. The images in translated metaphorical idioms received special attention in terms of their removal, retention, and replacement. An analysis of the functions of strategies is also presented. The varied combinations of these strategies further attest to the difficulty in translating metaphorical idioms. Moreover, they also have a role in translators’ style and the effect of the target text.