Designing new quantum materials with long-lived electron spin states urgently requires a general theoretical formalism and computational technique to reliably predict intrinsic spin relaxation times. ...We present a new, accurate and universal first-principles methodology based on Lindbladian dynamics of density matrices to calculate spin-phonon relaxation time of solids with arbitrary spin mixing and crystal symmetry. This method describes contributions of Elliott-Yafet and D'yakonov-Perel' mechanisms to spin relaxation for systems with and without inversion symmetry on an equal footing. We show that intrinsic spin and momentum relaxation times both decrease with increasing temperature; however, for the D'yakonov-Perel' mechanism, spin relaxation time varies inversely with extrinsic scattering time. We predict large anisotropy of spin lifetime in transition metal dichalcogenides. The excellent agreement with experiments for a broad range of materials underscores the predictive capability of our method for properties critical to quantum information science.
Carbon-free hydrogen as a promising clean energy source can be produced with electrocatalysts via water electrolysis. Oxygen evolution reaction (OER) as anodic reaction determines the overall ...efficiency of water electrolysis due to sluggish OER kinetics. Thus, it’s much desirable to explore the efficient and earth-abundant transition-metal-based OER electrocatalysts with high current density and superior stability for industrial alkaline electrolyzers. Herein, we demonstrate a significant enhancement of OER kinetics with the hybrid electrocatalyst arrays in alkaline via judiciously combining earth-abundant and ultrathin NiCo-based layered double hydroxide (NiCo LDH) nanosheets with nickel cobalt sulfides (NiCoS) with a facile metal-organic framework (MOF)-template-involved surface sulfidation process. The obtained NiCo LDH/NiCoS hybrid arrays exhibits an extremely low OER overpotential of 308 mV at 100 mA·cm
−2
, 378 mV at 200 mA·cm
−2
and 472 mV at 400 mA·cm
−2
in 1 M KOH solution, respectively. A much low Tafel slope of 48 mV·dec
−1
can be achieved. Meanwhile, with the current density from 50 to 250 mA·cm
−2
, the NiCo-LDH/NiCoS hybrid arrays can run for 25 h without any degradation. Our results demonstrate that the construction of hybrid arrays with abundant interfaces of NiCo LDH/NiCoS can facilitate OER kinetics via possible modulation of binding energy of O-containing intermediates in alkaline media. The present work would pave the way for the development of low-cost and efficient OER catalysts and industrial application of water alkaline electrolyzers.
Abstract
Despite the recognition of two-dimensional (2D) systems as emerging and scalable host materials of single-photon emitters or spin qubits, the uncontrolled, and undetermined chemical nature ...of these quantum defects has been a roadblock to further development. Leveraging the design of extrinsic defects can circumvent these persistent issues and provide an ultimate solution. Here, we established a complete theoretical framework to accurately and systematically design quantum defects in wide-bandgap 2D systems. With this approach, essential static and dynamical properties are equally considered for spin qubit discovery. In particular, many-body interactions such as defect–exciton couplings are vital for describing excited state properties of defects in ultrathin 2D systems. Meanwhile, nonradiative processes such as phonon-assisted decay and intersystem crossing rates require careful evaluation, which competes together with radiative processes. From a thorough screening of defects based on first-principles calculations, we identify promising single-photon emitters such as Si
VV
and spin qubits such as Ti
VV
and Mo
VV
in hexagonal boron nitride. This work provided a complete first-principles theoretical framework for defect design in 2D materials.
Abstract
Understanding substrate effects on spin dynamics and relaxation is of key importance for spin-based information technologies. However, the key factors that determine such effects, in ...particular for materials with strong spin-orbit coupling (SOC), have not been well understood. Here we performed first-principles real-time density-matrix dynamics simulations with SOC and the electron-phonon and electron-impurity scattering for spin lifetimes (
τ
s
) of supported/free-standing germanene, a prototypical strong SOC 2D Dirac material. We show that the effects of different substrates on
τ
s
can surprisingly differ by two orders of magnitude. We find that substrate effects on
τ
s
are closely related to substrate-induced modifications of the SOC-field anisotropy, which changes the spin-flip scattering matrix elements. We propose a new electronic quantity, named spin-flip angle
θ
↑
↓
, to characterize spin relaxation through intervalley spin-flip scattering. We find that
$${\tau }_{s}^{-1}$$
τ
s
−
1
is approximately proportional to the averaged value of
$${\sin }^{2}\left({\theta }^{\uparrow \downarrow }/2\right)$$
sin
2
θ
↑
↓
/
2
, which serves as a guiding parameter of controlling spin relaxation.
Spintronics in halide perovskites has drawn significant attention in recent years, due to their highly tunable spin-orbit fields and intriguing interplay with lattice symmetry. Here, we perform ...first-principles calculations to determine the spin relaxation time (T
) and ensemble spin dephasing time (Formula: see text) in a prototype halide perovskite, CsPbBr
. To accurately capture spin dephasing in external magnetic fields we determine the Landé g-factor from first principles and take it into account in our calculations. These allow us to predict intrinsic spin lifetimes as an upper bound for experiments, identify the dominant spin relaxation pathways, and evaluate the dependence on temperature, external fields, carrier density, and impurities. We find that the Fröhlich interaction that dominates carrier relaxation contributes negligibly to spin relaxation, consistent with the spin-conserving nature of this interaction. Our theoretical approach may lead to new strategies to optimize spin and carrier transport properties.
Pyrolysis offers a more focused alternative to waste tyres treatment. Pyrolytic carbon black (CBp), the main product of waste tyre pyrolysis, and its modified species can be applied to tyre ...manufacturing realizing its high-value utilization. Modified pyrolytic carbon black/natural rubber composites prepared by a wet compounding (WC) and latex mixing process have become an innovative technology route for waste tyre remanufacturing. The main properties and applications of CBp reported in recent years are reviewed, and the main difficulties affecting its participation in tyre recycling are pointed out. The research progress of using WC technology to replace dry mixing manufacturing of new tyres is summarized. Through literature data and comparative studies, this paper points out that the characteristic of high ash content can be well utilized if CBp is applied to tyre manufacturing. This mini-review proposes a new method for high-value utilization of CBp. The composite mixing of CBp and carbon nano-materials under wet conditions is conducive to the realization of their good dispersion in the rubber matrix. This provides a new idea for customer resource integration and connection of industry development between the tyre production industry and waste tyre disposal management.
Background This study assesses the diagnostic utility of strain parameters from cardiovascular magnetic resonance feature tracking across all cardiac chambers in patients with acute myocarditis, ...stratified by ejection fraction. Methods and Results Our cohort included 65 patients with acute myocarditis and 25 healthy controls; all underwent cardiac magnetic resonance imaging. Patients were divided into 2 groups based on left ventricular ejection fraction (EF)with a 55% cutoff: acute myocarditis with preserved EF, EF ≥55%, n=48; and acute myocarditis with reduced EF, EF <55%, n=17. The control group matched for age and sex. Cardiovascular magnetic resonance feature tracking evaluated strain parameters across all cardiac chambers. Both acute myocarditis with preserved EF and acute myocarditis with reduced EF groups showed significant decreases in left atrial peak early negative strain rate compared with controls. The acute myocarditis with reduced EF group had significantly reduced left ventricular circumferential strain relative to acute myocarditis with preserved EF and controls. Receiver operating characteristic curve analysis confirmed the diagnostic accuracy in distinguishing patients with acute myocarditis with preserved EF from controls, with left atrial peak early negative strain rate achieving 92.9% specificity, left ventricular circumferential strain demonstrating an area under the curve of 0.832, and similarly effective results for left ventricular longitudinal strain and right ventricular longitudinal strain. Additionally, left atrial peak early negative strain rate and left ventricular circumferential strain showed significant correlations with troponin I levels, indicating myocardial injury. Conclusions Cardiovascular magnetic resonance feature‐tracking–derived strain parameters, particularly left atrial peak early negative strain rate and left ventricular circumferential strain, effectively diagnose acute myocarditis across different EFs, enhancing diagnostic accuracy and facilitating early detection, notably in patients with preserved EF.
Abstract
Background
Lung adenocarcinoma (LAD) is a prevalent type of bronchogenic malignant tumor and one of the most critical factors related to human death. Long noncoding RNAs (lncRNAs) are ...involved in many complex biological processes and have been emerged as extremely important regulators of various cancers. LINC02418, a novel lncRNA, hasn’t been mentioned in previous studies on cancer development. Therefore, it’s important to define the potential function of LINC02418 in LAD.
Methods
Gene expression was examined by RT-qPCR or western blot. CCK-8, colony formation, TUNEL, and transwell assays were utilized to study the role of LINC02418 in LAD. The interaction of miR-4677-3p with LINC02418 (or KNL1) was verified through luciferase reporter, RIP and RNA pull-down assays.
Results
High expression of LINC02418 was observed in LAD specimens and cells. Downregulation of LINC02418 obstructed the proliferation and motility of LAD cells. Moreover, LINC02418 negatively modulated miR-4677-3p expression and miR-4677-3p overexpression could repress cell proliferation and migration. Moreover, kinetochore scaffold 1 (KNL1) expression was negatively modulated by miR-4677-3p but positively regulated by LINC02418. Furthermore, miR-4677-3p could bind with LINC02418 (or KNL1). Finally, KNL1 overexpression reversed the inhibitory function of LINC02418 deficiency in the malignant behaviors of LAD cells.
Conclusions
LINC02418 contributes to the malignancy in LAD via miR-4677-3p/KNL1 signaling, providing a probable therapeutic direction for LAD.
The x-ray absorption near-edge structure of graphene, graphene oxide, and diamond is studied by the recently developed real-space full potential multiple scattering (FPMS) theory with space-filling ...cells. It is shown how accurate potentials for FPMS can be generated from self-consistent charge densities obtained with other schemes, especially the projector augmented wave method. Compared to standard multiple scattering calculations in the muffin-tin approximation, FPMS gives much better agreement with experiment. The effects of various structural modifications on the graphene spectra are well reproduced. (1) Stacking of graphene layers increases the peak intensity in the higher energy region. (2) The spectrum of the C atom located at the edge of a graphene sheet shows a prominent pre-edge structure. (3) Adsorption of oxygen gives rise to the so-called interlayer-state peak. Moreover, O K-edge spectra of graphene oxide are calculated for three types of bonding, C-OH, C-O-C, and C-O, and the proportions of these bondings at 800∘C are deduced by fitting them to the experimental spectrum
Motivation
Drug combination therapies have shown promise in clinical cancer treatments. However, it is hard to experimentally identify all drug combinations for synergistic interaction even with ...high-throughput screening due to the vast space of potential combinations. Although a number of computational methods for drug synergy prediction have proven successful in narrowing down this space, fusing drug pairs and cell line features effectively still lacks study, hindering current algorithms from understanding the complex interaction between drugs and cell lines.
Results
In this paper, we proposed a Permutable feature fusion network for Drug-Drug Synergy prediction, named PermuteDDS. PermuteDDS takes multiple representations of drugs and cell lines as input and employs a permutable fusion mechanism to combine drug and cell line features. In experiments, PermuteDDS exhibits state-of-the-art performance on two benchmark data sets. Additionally, the results on independent test set grouped by different tissues reveal that PermuteDDS has good generalization performance. We believed that PermuteDDS is an effective and valuable tool for identifying synergistic drug combinations. It is publicly available at
https://github.com/littlewei-lazy/PermuteDDS
.
Scientific contribution
First, this paper proposes a permutable feature fusion network for predicting drug synergy termed PermuteDDS, which extract diverse information from multiple drug representations and cell line representations. Second, the permutable fusion mechanism combine the drug and cell line features by integrating information of different channels, enabling the utilization of complex relationships between drugs and cell lines. Third, comparative and ablation experiments provide evidence of the efficacy of PermuteDDS in predicting drug-drug synergy.
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