Engineering metal-carbide hydrogen traps in steels.

Hydrogen embrittlement reduces the durability of the structural steels required for the hydrogen economy. Understanding how hydrogen interacts with the materials plays a crucial role in managing the embrittlement problems. Theoretical models have indicated that carbon vacancies in metal carbide precipitates are effective hydrogen traps in steels.

Machine Learning of a Density Functional for Anisotropic Patchy Particles.

Anisotropic patchy particles have become an archetypical statistical model system for associating fluids. Here, we formulate an approach to the Kern-Frenkel model via the classical density functional theory to describe the positionally and orientationally resolved equilibrium density distributions in flat wall geometries. The density functional is split into a reference part for the orientationally averaged density and an orientational part in mean-field approximation.

Enhanced RBE of Particle Radiation Depends on Beam Size in the Micrometer Range.

High-linear energy transfer (LET) radiation, such as heavy ions is associated with a higher relative biological effectiveness (RBE) than low-LET radiation, such as photons. Irradiation with low- and high-LET particles differ in the interaction with the cellular matter and therefore in the spatial dose distribution. When a single high-LET particle interacts with matter, it results in doses of up to thousands of gray (Gy) locally concentrated around the ion trajectory, whereas the mean dose averaged over the target, such as a cell nucleus is only in the range of a Gy.

Chromatin Organization after High-LET Irradiation Revealed by Super-Resolution STED Microscopy.

Ion-radiation-induced DNA double-strand breaks can lead to severe cellular damage ranging from mutations up to direct cell death. The interplay between the chromatin surrounding the damage and the proteins responsible for damage recognition and repair determines the efficiency and outcome of DNA repair. The chromatin is organized in three major functional compartments throughout the interphase: the chromatin territories, the interchromatin compartment, and the perichromatin lying in between.

Single-Cell Radiation Response Scoring with the Deep Learning Algorithm CeCILE 2.0.

External stressors, such as ionizing radiation, have massive effects on life, survival, and the ability of mammalian cells to divide. Different types of radiation have different effects. In order to understand these in detail and the underlying mechanisms, it is essential to study the radiation response of each cell.

Decoding Polarization in a Single Achiral Gold Nanostructure from Emitted Far-Field Radiation.

The emergence of optical chirality in the light emitted from plasmonic nanostructures is commonly associated with their geometrical chirality. Although it has been demonstrated that even achiral structures can exhibit chiral near-fields, the existence of chiroptical far-field responses of such structures is widely neglected. In this paper, we present a detailed analysis of the polarization state in a single planar achiral plasmonic nanostructure that sustains more than one prominent plasmon mode.

Phonon-assisted nearly pure spin current in DNA molecular chains: a multifractal analysis.

Motivated by the development of molecular spintronics, we studied the phonon-assisted spin transport along a DNA chain in the presence of environmental-induced dephasing using multifractal analysis. The results demonstrate that a nearly pure spin current is generated in the presence of the voltage gate. The pure spin current is enhanced by increasing thermal effects.

Molecularly induced order promotes charge separation through delocalized charge-transfer states at donor-acceptor heterojunctions.

The energetic landscape at the interface between electron donating and accepting molecular materials favors efficient conversion of intermolecular charge-transfer (CT) states into free charge carriers (FCC) in high-performance organic solar cells. Here, we elucidate how interfacial energetics, charge generation and radiative recombination are affected by molecular arrangement. We experimentally determine the CT dissociation properties of a series of model, small molecule donor-acceptor blends, where the used acceptors (B2PYMPM, B3PYMPM and B4PYMPM) differ only in the nitrogen position of their lateral pyridine rings.

Halide Complexes of 5,6-Dicyano-2,1,3-Benzoselenadiazole with 1 : 4 Stoichiometry: Cooperativity between Chalcogen and Hydrogen Bonding.

The [M -Hal] (M=the title compound; Hal=Cl, Br, and I) complexes were isolated in the form of salts of [Et N] cation and characterized by XRD, NMR, UV-Vis, DFT, QTAIM, EDD, and EDA. Their stoichiometry is caused by a cooperative interplay of σ-hole-driven chalcogen (ChB) and hydrogen (HB) bondings. In the crystal, [M -Hal] are connected by the π-hole-driven ChB; overall, each [Hal] is six-coordinated.

Directed exciton transport highways in organic semiconductors.

Exciton bandwidths and exciton transport are difficult to control by material design. We showcase the intriguing excitonic properties in an organic semiconductor material with specifically tailored functional groups, in which extremely broad exciton bands in the near-infrared-visible part of the electromagnetic spectrum are observed by electron energy loss spectroscopy and theoretically explained by a close contact between tightly packing molecules and by their strong interactions. This is induced by the donor-acceptor type molecular structure and its resulting crystal packing, which induces a remarkable anisotropy that should lead to a strongly directed transport of excitons.

Influence of Lattice Mismatch on Structural and Functional Properties of Epitaxial BaSrTiO Thin Films.

Substrate-induced strains can significantly influence the structural properties of epitaxial thin films. In ferroelectrics, this might lead to significant changes in the functional properties due to the strong electromechanical coupling in those materials. To study this in more detail, epitaxial Ba0.

High-density, spontaneous magnetic biskyrmions induced by negative thermal expansion in ferrimagnets.

Magnetic skyrmions are topologically protected quasiparticles that are promising for applications in spintronics. However, the low stability of most magnetic skyrmions leads to either a narrow temperature range in which they can exist, a low density of skyrmions, or the need for an external magnetic field, which greatly limits their wide application. In this study, high-density, spontaneous magnetic biskyrmions existing within a wide temperature range and without the need for a magnetic field were formed in ferrimagnets owing to the existence of a negative thermal expansion of the lattice.

Polarization dependent light propagation in [Formula: see text] multilayer structure.

[Formula: see text] is one of the exciting and outstanding semimetallic members of TMDCs, which has attracted immense attention for manipulating light propagation due to its inherent optical anisotropy and hyperbolic characteristic in the infrared frequency range. We investigate the dependence of the reflectance and transmittance of structures with a single and double [Formula: see text] thin film in terms of frequency and polarization angle of the incident wave. We find rich behaviors in the optical response of these structures due to their anisotropic permittivity tensors.

Revealing complex relaxation behavior of monohydroxy alcohols in a series of octanol isomers.

We investigate the reorientation dynamics of four octanol isomers with very different characteristics regarding the formation of hydrogen-bonded structures by means of photon-correlation spectroscopy (PCS) and broadband dielectric spectroscopy. PCS is largely insensitive to orientational cross-correlations and straightforwardly probes the α-process dynamics, thus allowing us to disentangle the complex dielectric relaxation spectra. The analysis reveals an additional dielectric relaxation contribution on time scales between the structural α-process and the Debye process.

Giant uniaxial negative thermal expansion in FeZr alloy over a wide temperature range.

Negative thermal expansion (NTE) alloys possess great practical merit as thermal offsets for positive thermal expansion due to its metallic properties. However, achieving a large NTE with a wide temperature range remains a great challenge. Herein, a metallic framework-like material FeZr is found to exhibit a giant uniaxial (1D) NTE with a wide temperature range (93-1078 K, [Formula: see text]).

Preparation of egg white powder using electrohydrodynamic drying method and its effect on quality characteristics and functional properties.

This research investigated the effects of spray drying (SD, set at 180 °C), freeze-drying (FD, set at -35 °C), and electrohydrodynamic drying (EHD) with and without the foam-mat method on egg white. The configuration used in EHD was a wire-to-plate type at room temperature. The results showed no significant difference in gel hardness and WHC% (P ≥ 0.

Range verification of a clinical proton beam in an abdominal phantom by co-registration of ionoacoustics and ultrasound.

The range uncertainty in proton radiotherapy is a limiting factor to achieve optimum dose conformity to the tumour volume. Ionoacoustics is a promising approach forrange verification, which would allow to reduce the size of the irradiated volume relative to the tumour volume. The energy deposition of a pulsed proton beam leads to an acoustic pressure wave (ionoacoustics), the detection of which allows conclusion about the distance between the Bragg peak and the acoustic detector.

Performance analyses of highly efficient inverted all-perovskite bilayer solar cell.

Numerical simulation of an all-perovskite bilayer solar cell has been conducted by the SCAPS-1D. The presented structure employs MAPbI as a relatively wide bandgap (1.55 eV) top absorber and FAMAPbSnI as a narrow bandgap (1.

Evolution of Length-Dependent Properties of Discrete n-Type Oligomers Prepared via Scalable Direct Arylation.

Efficient organic electronic devices are fabricated from both small molecules and disperse polymers, but materials with characteristics in between remain largely unexplored. Here, we present a gram-scale synthesis for a series of discrete n-type oligomers comprising alternating naphthalene diimide (NDI) and bithiophene (T2). Using C-H activation, discrete oligomers of type T2-(NDI-T2) ( ≤ 7) and persistence lengths up to ∼10 nm are made.

Valley-optical absorption in planar transition metal dichalcogenide superlattices.

In this study, we investigate the optical absorption of a planar superlattice comprising alternatively arranged two-dimensional Transition Metal DiChalcogenide semiconductors. Within a semi-classical model and using the Dirac-like equation in the presence of light interaction as a perturbation, we obtained the governing Hamiltonian. Using this Hamiltonian, we derived a fully analytical relationship for the absorption coefficient of the structure.

Strong Polarization of a J=1/2 to 1/2 Transition Arising from Unexpectedly Large Quantum Interference.

We experimentally show that the 1s^{2}2s^{2}2p_{1/2}-1s2s^{2}2p_{1/2}^{2} transition in Pb^{77+} emitted in dielectronic recombination of Pb^{78+} is strongly polarized, although it is an intrinsically unpolarized J=1/2 to 1/2 transition. This unanticipated polarization is shown to be due to quantum interference with radiative recombination. The interference effect has been studied on an asymmetric resonance profile but has never been studied on polarization.

Shape-altering flexible plasmonics of in-situ deformable nanorings.

Nanorings (NRs) with their intrinsic cavities have attracted interest as plasmonic nanoparticles for years, due to the uniform electric field enhancement inside the cavity, lower plasmon damping effects and comparatively high refractive index sensitivities. In the present work, we successfully fabricated a series of Au NR arrays on flexible polydimethylsiloxane substrates by taking advantage of state-of-the-art fabrication methods such as electron beam lithography and wet-etching transfer techniques. In-situ optical measurements on these flexible systems are enabled by implementing a homemade micro-stretcher inside an optical reflection spectroscopy setup.

Nanographene-Based Heterojunctions for High-Performance Organic Phototransistor Memory Devices.

Organic phototransistors can enable many important applications such as nonvolatile memory, artificial synapses, and photodetectors in next-generation optical communication and wearable electronics. However, it is still a challenge to achieve a big memory window (threshold voltage response ∆V ) for phototransistors. Here, a nanographene-based heterojunction phototransistor memory with large ∆V responses is reported.

Understanding the formation of surface relief gratings in azopolymers: A combined molecular dynamics and experimental study.

The formation of surface relief gratings in thin azopolymeric films is investigated using atomistic molecular dynamics simulations and compared to experimental results for the specific case of poly-disperse-orange3-methyl-methacrylate. For this purpose, the film is illuminated with a light pattern of alternating bright and dark stripes in both cases. The simulations use a molecular mechanics switching potential to explicitly describe the photoisomerization dynamics between the E and Z isomers of the azo-units and take into account the orientation of the transition dipole moment with respect to the light polarization.