Multivalency-Driven Formation of Te-Based Monolayer Materials: A Combined First-Principles and Experimental study

Zhu, Zhili,Cai, Xiaolin,Yi, Seho,Chen, Jinglei,Dai, Yawei,Niu, Chunyao,Guo, Zhengxiao,Xie, Maohai,Liu, Feng,Cho, Jun-Hyung,Jia, Yu,Zhang, Zhenyu American Physical Society 2017 Physical Review Letters Vol.119 No.10

<P>Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method in combination with first-principles density functional theory calculations, here we predict a new category of 2D monolayers named tellurene, composed of the metalloid element Te, with stable 1T-MoS2-like (alpha-Te), and metastable tetragonal (beta-Te) and 2H-MoS2-like (gamma-Te) structures. The underlying formation mechanism is inherently rooted in the multivalent nature of Te, with the central-layer Te behaving more metal-like (e.g., Mo), and the two outer layers more semiconductorlike (e.g., S). We also show that the alpha-Te phase can be spontaneously obtained from the magic thicknesses divisible by three layers truncated along the [ 001] direction of the trigonal structure of bulk Te, and both the alpha- and alpha-Te phases possess electron and hole mobilities much higher than MoS2. Furthermore, we present preliminary but convincing experimental evidence for the layering behavior of Te on HOPG substrates, and predict the importance of multivalency in the layering behavior of Se. These findings effectively extend the realm of 2D materials to group-VI elements.</P>

3D-QSAR and Molecular Docking Studies on Benzotriazoles as Antiproliferative Agents and Histone Deacetylase Inhibitors

Xiaolin Li,Jie Fu,Wei Shi,Yin Luo,Xiaowei Zhang,Hailiang Zhu,Hongxia Yu 대한화학회 2013 Bulletin of the Korean Chemical Society Vol.34 No.8

Benzotriazole is an important synthetic auxiliary for potential clinical applications. A series of benzotriazoles as potential antiproliferative agents by inhibiting histone deacetylase (HDAC) were recently reported. Threedimensional quantitative structure-activity relationship (3D-QSAR), including comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA), were performed to elucidate the 3D structural features required for the antiproliferative activity. The results of both ligand-based CoMFA model (q2 = 0.647, r2 = 0.968, r2 pred = 0.687) and CoMSIA model (q2 = 0.685, r2 = 0.928, r2 pred = 0.555) demonstrated the highly statistical significance and good predictive ability. The results generated from CoMFA and CoMSIA provided important information about the structural characteristics influence inhibitory potency. In addition, docking analysis was applied to clarify the binding modes between the ligands and the receptor HDAC. The information obtained from this study could provide some instructions for the further development of potent antiproliferative agents and HDAC inhibitors.

Optimization for Relay-Assisted Broadband Power Line Communication Systems with QoS Requirements Under Time-varying Channel Conditions

( Xiaolin Wu ),( Bin Zhu ),( Yang Wang ),( Yue Rong ) 한국인터넷정보학회 2017 KSII Transactions on Internet and Information Syst Vol.11 No.10

The user experience of practical indoor power line communication (PLC) applications is greatly affected by the system quality-of-service (QoS) criteria. With a general broadcast- and-multi-access (BMA) relay scheme, in this work we investigate the joint source and relay power optimization of the amplify-and-forward (AF) relay systems used under indoor broad- band PLC environments. To achieve both time diversity and spatial diversity from the relay- involved PLC channel, which is time-varying in nature, the source node has been configured to transmit an identical message twice in the first and second signalling phase, respectively. The QoS constrained power allocation problem is not convex, which makes the global optimal solution is computationally intractable. To solve this problem, an alternating optimization (AO) method has been adopted and decomposes this problem into three convex/quasi-convex sub-problems. Simulation results show the fast convergence and short delay of the proposed algorithm under realistic relay-involved PLC channels. Compared with the two-hop and broadcast-and- forward (BF) relay systems, the proposed general relay system meets the same QoS requirement with less network power assumption.

Polymethoxylated Flavone Extracts from Citrus Peels for Use in the Functional Food and Nutraceutical Industry

Xiaolin Yao,Siyi Pan,Chunhong Duan,Fang Yang,Gang Fan,Xinrong Zhu,Shuzhen Yang,Xiaoyun Xu 한국식품과학회 2009 Food Science and Biotechnology Vol.18 No.5

Polymethoxylated flavones (PMFs) extracted from Citrus sinensis ‘Jincheng’ peel were characterized by chromatographic and spectroscopic techniques. Seven individual PMF were identified. 3, 3’, 4’, 5, 6, 7-hexamethoxyflavone (HEX), nobiletin (NOB), heptamethoxyflavone (HEP), 5-demethylnobiletin (DN), and tangeretin (TAN) were characterized through electrospray ionization mass spectrometry (ESI-MS) in positive mode of protonated molecular ions [M+H]?, the diagnostic fragment ions, together with the UV-Vis spectra and high performance liquid chromatography (HPLC) elution order from literature data. Sinensetin (SIN) and tetramethyl-O-scutellarein (SCU) were isolated and identified through their MS, ¹H nuclear magnetic resonance (NMR) and UV-Vis spectral studies. The levels of PMFs in peels from different cultivars of citrus fruits grown in China were determined for the first time. The results showed that C. aurantium ‘Bitter orange’ peel was the most promising variety for HEP. C. sinensis peel was a good source for SIN and SCU.

3D-QSAR and Molecular Docking Studies on Benzotriazoles as Antiproliferative Agents and Histone Deacetylase Inhibitors

Li, Xiaolin,Fu, Jie,Shi, Wei,Luo, Yin,Zhang, Xiaowei,Zhu, Hailiang,Yu, Hongxia Korean Chemical Society 2013 Bulletin of the Korean Chemical Society Vol.34 No.8

Benzotriazole is an important synthetic auxiliary for potential clinical applications. A series of benzotriazoles as potential antiproliferative agents by inhibiting histone deacetylase (HDAC) were recently reported. Three-dimensional quantitative structure-activity relationship (3D-QSAR), including comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA), were performed to elucidate the 3D structural features required for the antiproliferative activity. The results of both ligand-based CoMFA model ($q^2=0.647$, $r^2=0.968$, ${r^2}_{pred}=0.687$) and CoMSIA model ($q^2=0.685$, $r^2=0.928$, ${r^2}_{pred}=0.555$) demonstrated the highly statistical significance and good predictive ability. The results generated from CoMFA and CoMSIA provided important information about the structural characteristics influence inhibitory potency. In addition, docking analysis was applied to clarify the binding modes between the ligands and the receptor HDAC. The information obtained from this study could provide some instructions for the further development of potent antiproliferative agents and HDAC inhibitors.

Incidence and Risk Factors for Radiotherapy-Induced Oral Mucositis Among Patients With Nasopharyngeal Carcinoma: A Meta-Analysis

Li Juejin,Zhu Chuanmei,Zhang Yun,Guan Chang,Wang Qi,Ding Yuxin,Hu Xiaolin 한국간호과학회 2023 Asian Nursing Research Vol.17 No.2

Purpose: To evaluate the incidence and identify the risk factors for radiotherapy-induced oral mucositis among patients with nasopharyngeal carcinoma. Methods: A meta-analysis was conducted. Eight electronic databases (Medline, Embase, Cochrane Library, CINAHL Plus with Full Text, Web of Science, China National Knowledge Infrastructure, Wanfang Database, and Chinese Scientific Journals Database) were systematically searched from inception to 4 March 2023 for relevant studies. Study selection and data extraction were conducted by two independent authors. The Newcastle‒Ottawa scale was used for quality assessment among the included studies. Data synthesis and analyses were performed in R software package version 4.1.3 and Review Manager Software 5.4. The pooled incidence was calculated using proportions with 95% confidence intervals (CIs), and the risk factors were evaluated using the odds ratio (OR) with 95% CIs. Sensitivity analysis and predesigned subgroup analyses were also conducted. Results: A total of 22 studies published from 2005 to 2023 were included. The results of the metaanalysis showed that the incidence of radiotherapy-induced oral mucositis was 99.0% among nasopharyngeal carcinoma patients, and the incidence of severe radiotherapy-induced oral mucositis was 52.0%. Poor oral hygiene, overweight before radiotherapy, oral pH < 7.0, the use of oral mucosal protective agents, smoking, drinking, combined chemotherapy, and the use of antibiotics at early treatment stage are risk factors for severe radiotherapy-induced oral mucositis. Sensitivity analysis and subgroup analyses also revealed that our results are stable and reliable. Conclusions: Almost all patients with nasopharyngeal carcinoma have suffered from radiotherapyinduced oral mucositis, and more than half of patients have experienced severe oral mucositis. Facilitating oral health might be the key focus of reducing the incidence and severity of radiotherapy-induced oral mucositis among nasopharyngeal carcinoma patients.

Rosa roxburghii Tratt juice inhibits NF-κB and increases IL-2 to alleviates the Foxp3-mediated Tregs imbalance in the peripheral blood of arseniasis patients

Qi Wang,Xiaolin Fang,Baofei Sun,Kai Zhu,Maolin Yao,Shaofeng Wei,Aihua Zhang 한국식품과학회 2024 Food Science and Biotechnology Vol.33 No.4

Arsenic can cause immune inflammation, which is the basis of arsenic-induced damage to multiple organs and systems. Forkhead box P3 (Foxp3)-labelled CD4+CD25+ regulatory T cells (Tregs) play an essential role in maintaining immune homeostasis. Nuclear factor-κb (NF-κB) and Interleukin-2 (IL-2) are critical regulators of Foxp3. Rosa roxburghii Tratt (RRT) is an edible medicinal plant with anti-inflammation effects. In this study, a control group (n = 41) and an arseniasis group (n = 209) were recruited, and screened subjects from the arseniasis patients for RRTJ (n = 46) or placebo (n = 43) to explore the possible mechanism by which RRT alleviates immune inflammation. The results indicated that RRTJ can inhibits NF-κB and increases IL-2, and alleviates the Foxp3-mediated Tregs imbalance in the peripheral blood of arseniasis patients. In summary, these findings suggest a novel intervention or therapeutic target for immune inflammation in arseniasis patients and provide new evidence that RRTJ inhibits immune inflammation.

The Nature of Bonding in Bulk Tellurium Composed of One-Dimensional Helical Chains

Yi, Seho,Zhu, Zhili,Cai, Xiaolin,Jia, Yu,Cho, Jun-Hyung American Chemical Society 2018 Inorganic Chemistry Vol.57 No.9

<P>Bulk tellurium (Te) is composed of one-dimensional (1D) helical chains which have been considered to be coupled by van der Waals (vdW) interactions. However, on the basis of first-principles density functional theory calculations, we here propose a different bonding nature between neighboring chains: i.e., helical chains made of normal covalent bonds are connected together by coordinate covalent bonds. It is revealed that the lone pairs of electrons of Te atoms participate in forming coordinate covalent bonds between neighboring chains, where each Te atom behaves as both an electron donor to neighboring chains and an electron acceptor from neighboring chains. This ligand-metal-like bonding nature in bulk Te results in the same order of bulk moduli along the directions parallel and perpendicular to the chains, contrasting with the large anisotropy of bulk moduli in vdW crystals. We further find that the electron effective masses parallel and perpendicular to the chains are almost the same as each other, consistent with the observed nearly isotropic electrical resistivity. It is thus demonstrated that the normal/coordinate covalent bonds parallel/perpendicular to the chains in bulk Te lead to a minor anisotropy in structural and transport properties.</P><P>Bulk tellurium (Te) is composed of one-dimensional (1D) helical chains which have been considered to be coupled by van der Waals (vdW) interactions. However, on the basis of first-principles density functional theory calculations, we here propose a different bonding nature between neighboring chains: i.e., helical chains made of normal covalent bonds are connected together by coordinate covalent bonds.</P> [FIG OMISSION]</BR>

Dehydrogenation versus hydrogenolysis in the reaction of light alkanes over Ni-based catalysts

Guowei Wang,Shan Zhang,Xiaolin Zhu,Chunyi Li,Honghong Shan 한국공업화학회 2020 Journal of Industrial and Engineering Chemistry Vol.86 No.-

Given the high cost of Pt-based catalysts and the environmental issue of CrOx-based catalysts indehydrogenation processes, Ni-based catalysts have been extensively explored as alternatives. In order totake the advantage of the high activation ability of Ni towards alkanes, herein, the reaction behaviors oflight alkanes, primarily dehydrogenation versus hydrogenolysis, over Ni-based catalysts have beenreviewed and probed. Ni-based catalysts exhibit an extremely high hydrogenolysis activity for lightalkanes. Different from the single hydrogenolysis reaction on the surface of Pt, multiple hydrogenolysis ofalkane molecules occurs over Ni sites. The successive α-scission of C C bond over Ni sites results in thegeneration of abundant methane and coke. To selectively activate C H bond of alkanes and prohibit C Cbond rupture, one feasible approach is to introduce effective barriers to destroy the aggregated Niensembles active for hydrogenolysis. The promoting mechanism of different barriers (S, P, Cu, Sn, etc.) hasbeen summarized and analyzed. The geometric effect of introduced barriers facilitates the dispersion ofNi particles, and electronic effect reduces the desorption energy of olefins and avoids undesiredsecondary reactions. Among all these catalysts, NiS and NiSn-based catalysts demonstrate the mostoutstanding dehydrogenation performance and show great potential for industrial applications.

Is Payment Mode Important? - Evidence from Credit Rating of Bond of China

CHEN Guanting,HUANG Xiaolin,ZHU Song 한국무역학회 2019 한국무역학회 국제학술대회 Vol.2019 No.08

The question that whether Issuer-Pay mode is better than Investor-Pay mode or not is controversial in theory and practice. Basing on the credit rating and bond interest rate in Chinese bond market during 2007-2015, this paper finds that credit ratings given under different payment modes are significantly different, and the credit rating given by an investor-paid credit rating agency (CRA) is significantly lower than that given by an issuer-paid CRA for the same bond issuer; moreover, compared to the dual rating by an investor-paid CRA and an issuer-paid CRA, the single rating by an issuer-paid CRA will boost the credit rating and the bond interest rate. The main reason might be that both ratings are informative.