Pd/CeO2/SiC Chemical Sensors

The incorporation of nanostructured interfacial layers of CeO2 has been proposed to enhance the performances of Pd/SiC Schottky diodes used to sense hydrogen and hydrocarbons at high temperatures. If successful, this development could prove beneficial in numerous applications in which there are requirements to sense hydrogen and hydrocarbons at high temperatures: examples include monitoring of exhaust gases from engines and detecting fires. Sensitivity and thermal stability are major considerations affecting the development of high-temperature chemical sensors. In the case of a metal/SiC Schottky diode for a number of metals, the SiC becomes more chemically active in the presence of the thin metal film on the SiC surface at high temperature. This increase in chemical reactivity causes changes in chemical composition and structure of the metal/SiC interface. The practical effect of the changes is to alter the electronic and other properties of the device in such a manner as to degrade its performance as a chemical sensor. To delay or prevent these changes, it is necessary to limit operation to a temperature <450 C for these sensor structures. The present proposal to incorporate interfacial CeO2 films is based partly on the observation that nanostructured materials in general have potentially useful electrical properties, including an ability to enhance the transfer of electrons. In particular, nanostructured CeO2, that is CeO2 with nanosized grains, has shown promise for incorporation into hightemperature electronic devices. Nanostructured CeO2 films can be formed on SiC and have been shown to exhibit high thermal stability on SiC, characterized by the ability to withstand temperatures somewhat greater than 700 C for limited times. The exchanges of oxygen between CeO2 and SiC prevent the formation of carbon and other chemical species that are unfavorable for operation of a SiC-based Schottky diode as a chemical sensor. Consequently, it is anticipated that in a Pd/CeO2/SiC Schottky diode, the nanostructured interfacial CeO2 layer would contribute to thermal stability and, by contributing to transfer of electrons, would also contribute to sensitivity

Re-evaluation of the carcinogenic significance of hepatitis B virus integration in hepatocarcinogenesis

To examine the role of hepatitis B virus (HBV) integration in hepatocarcinogenesis, a systematic comparative study of both tumor and their corresponding non-tumor derived tissue has been conducted in a cohort of 60 HBV associated hepatocellular carcinoma (HCC) patients. By using Alu-polymerase chain reaction (PCR) and ligation-mediated PCR, 233 viral-host junctions mapped across all human chromosomes at random, no difference between tumor and non-tumor tissue was observed, with the exception of fragile sites (P = 0.0070). HBV insertions in close proximity to cancer related genes such as hTERT were found in this study, however overall they were rare events. No direct correlation between chromosome aberrations and the number of HBV integration events was found using a sensitive array-based comparative genomic hybridization (aCGH) assay. However, a positive correlation was observed between the status of several tumor suppressor genes (TP53, RB1, CDNK2A and TP73) and the number of chromosome aberrations (r = 0.6625, P = 0.0003). Examination of the viral genome revealed that 43% of inserts were in the preC/C region and 57% were in the HBV X gene. Strikingly, approximately 24% of the integrations examined had a breakpoint in a short 15 nt viral genome region (1820-1834 nt). As a consequence, all of the confirmed X gene insertions were C-terminal truncated, losing their growth-suppressive domain. However, the same pattern of X gene C-terminal truncation was found in both tumor and non-tumor derived samples. Furthermore, the integrated viral sequences in both groups had a similar low frequency of C1653T, T1753V and A1762T/G1764A mutations. The frequency and patterns of HBV insertions were similar between tumor and their adjacent non-tumor samples indicating that the majority of HBV DNA integration events are not associated with hepatocarcinogenesis

Theoretical model for the analysis of rotational behavior of penetrated mortise-tenon joints in traditional timber structures

Penetrated mortise-tenon joints (PMJs) are typical wood-to-wood connections commonly used in traditional Chinese timber structures. They play a crucial role in the structural behavior of timber constructions. This study derived a method of theoretical estimation for the rotational behavior of PMJs, which is unique and more comprehensive in that it takes both movement of the rotation center and bending deformation of the tenon into consideration. In addition, it experimentally and numerically validated the theoretical model, and quantitatively analyzed the position changes of the rotation center and the effect of the bending deformation. On this base, simplified calculation formulas are proposed for the prediction of equivalent elastic stiffness and peak moment of PMJs, and then applied for the calculation of the lateral stiffness of timber frames. As a result, the predicted lateral stiffness shows good agreement with test results, demonstrating the validity of the estimation method derived and its applicability to the structural analysis. The results of this study show that the rotation center of the tenon is not stationary, and its moving range in the horizontal direction is much larger than that in the vertical direction. Another pattern found is that the bending deformation of the smaller tenon counteracts more than 20% of the compressive deformation caused by the rigid-body motion, and therefore must be considered when analyzing the rotational behavior of PMJs

Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulations II: Indoles

The vibronic coupling effect in nitrogen 1s X-ray photoelectron spectra (XPS) was systematically studied for a family of 17 bicyclic indole molecules by combining Franck-Condon simulations (including the Duschinsky rotation effect) and density functional theory. The simulated vibrationally-resolved spectra of 4 molecules agree well with available experiments. Reliable predictions for this family further allowed us to summarize rules for spectral evolution in response to three types of common structural changes (side chain substitution, CH$\leftrightarrow$N replacement, and isomerization). Interestingly, vibronic properties of amine and imine nitrogen are clearly separated: they show negative and positive $\Delta$ZPE (zero-point vibration energy of the core-ionized with respect to the ground state), respectively, indicating flatter and steeper PESs induced by the N 1s ionization; amine N's show stronger mode mixing effects than imine N's; the 1s ionizations on two types of nitrogens led to distinct changes in local bond lengths and angles. The rules are useful for a basic understanding of vibronic coupling in this family, and the precise spectra are useful for future reference and data mining studies

Vibrationally-resolved X-ray spectra of diatomic systems: Time-independent and time-dependent simulations

We systematically investigated vibronic coupling effects in X-ray spectra of diatomic systems using time-independent (TI) and time-dependent (TD) methods. Under the TI framework, we studied 5 systems (N$_2$, N$_2^+$, NO$^+$, CO, CO$^+$) in their lowest C/N/O 1s excited or ionized states, generating 10 X-ray absorption (XAS) or photoelectron (XPS) spectra using density functional theory (DFT) with two pure (BLYP, BP86) and two hybrid (B3LYP, M06-2X) functionals. Excellent agreement between theoretical and experimental spectra was found in most systems, except that in O1s XAS of CO and NO$^+$, intensities of higher-energy peaks were underestimated. We established a connection between their complex vibronic structures and the significant geometrical changes induced by the O1s hole. Functional dependence in diatomic systems is generally more pronounced than in polyatomic ones. In all examined cases, pure functionals exhibit better or similar spectral accuracy to hybrid functionals, attributed to superior prediction accuracy in bond lengths and vibrational frequencies. With the TD wavepacket method, we simulated vibrationally-resolved XAS of CO$^+$, NO$^+$, and CO using potential energy curves (PECs) generated at both DFT and multiconfigurational levels. Both TD and TI generate similar C/O 1s XAS spectra of CO$^+$. For O1s XAS of NO$^+$ and CO, TD calculations significantly improved the corresponding TI results, demonstrating sensitivity to the anharmonic effect and the PEC quality. TI and TD approaches are complementary, with practical applications depending on the ease and accuracy of excited-state geometry optimization or PEC scanning, and the significance of anharmonicity. DFT with pure functionals is recommended for diatomic calculations due to its easy execution and reliable accuracy. TI is optimal for most scenarios, but TD is needed for problems with strong anharmonic effects.Comment: 11 figure

SYNC-CLIP: Synthetic Data Make CLIP Generalize Better in Data-Limited Scenarios

Prompt learning is a powerful technique for transferring Vision-Language Models (VLMs) such as CLIP to downstream tasks. However, the prompt-based methods that are fine-tuned solely with base classes may struggle to generalize to novel classes in open-vocabulary scenarios, especially when data are limited. To address this issue, we propose an innovative approach called SYNC-CLIP that leverages SYNthetiC data for enhancing the generalization capability of CLIP. Based on the observation of the distribution shift between the real and synthetic samples, we treat real and synthetic samples as distinct domains and propose to optimize separate domain prompts to capture domain-specific information, along with the shared visual prompts to preserve the semantic consistency between two domains. By aligning the cross-domain features, the synthetic data from novel classes can provide implicit guidance to rebalance the decision boundaries. Experimental results on three model generalization tasks demonstrate that our method performs very competitively across various benchmarks. Notably, SYNC-CLIP outperforms the state-of-the-art competitor PromptSRC by an average improvement of 3.0% on novel classes across 11 datasets in open-vocabulary scenarios.Comment: Under Revie