Publications by authors named "Chunming Yang"

37 Publications

Density Prediction Models for Energetic Compounds Merely Using Molecular Topology.

J Chem Inf Model 2021 Apr 12. Epub 2021 Apr 12.

Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P.O. Box 919-311, Mianyang 621999, Sichuan, China.

Newly developed high-throughput methods for property predictions make the process of materials design faster and more efficient. Density is an important physical property for energetic compounds to assess detonation velocity and detonation pressure, but the time cost of recent density prediction models is still high owing to the time-consuming processes to calculate molecular descriptors. To improve the screening efficiency of potential energetic compounds, new methods for density prediction with more accuracy and less time cost are urgently needed, and a possible solution is to establish direct mappings between the molecular structure and density. We propose three machine learning (ML) models, support vector machine (SVM), random forest (RF), and Graph neural network (GNN), using molecular topology as the only known input. The widely applied quantitative structure-property relationship based on the density functional theory (DFT-QSPR) is adopted as the benchmark to evaluate the accuracies of the models. All these four models are trained and tested by using the same data set enclosing over 2000 reported nitro compounds searched out from the Cambridge Structural Database. The proportions of compounds with prediction error less than 5% are evaluated by using the independent test set, and the values for the models of SVM, RF, DFT-QSPR, and GNN are 48, 63, 85, and 88%, respectively. The results show that, for the models of SVM and RF, fingerprint bit vectors alone are not facilitated to obtain good QSPRs. Mapping between the molecular structure and density can be well established by using GNN and molecular topology, and its accuracy is slightly better than that of the time-consuming DFT-QSPR method. The GNN-based model has higher accuracy and lower computational resource cost than the widely accepted DFT-QSPR model, so it is more suitable for high-throughput screening of energetic compounds.
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http://dx.doi.org/10.1021/acs.jcim.0c01393DOI Listing
April 2021

Photocatalytic performance and mechanism insights of a S-scheme g-CN/BiMoO heterostructure in phenol degradation and hydrogen evolution reactions under visible light.

Phys Chem Chem Phys 2020 Nov;22(45):26278-26288

College of Chemistry & Chemical Engineering, Yan'an University, Yan'an 716000, P. R. China.

Photocatalysis with potentially low cost and sustainable utilization is a typically environmentally benign method for the degradation of organic pollutants, but the rational design and fabrication of photocatalysts with high catalytic performance is still an enormous challenge. The efficient segregation of photogenerated electron-hole pairs in photocatalysts is a key and essential factor to decide photocatalytic activity. Herein, a novel Step-scheme (S-scheme) heterojunction photocatalyst, a g-C3N4/Bi2MoO6 (g-CN/BMO) composite, was successfully fabricated using g-C3N4 nanosheet-wrapped Bi2MoO6 microspheres. By adjusting the amount of g-C3N4 in BMO, a series of g-CN/BMO composites was prepared while optimizing posttreatment temperature. The resulting g-CN/BMO indicated well the photocatalytic performance for the degradation of phenol and hydrogen evolution reactions, especially, 100 g of g-CN was integrated into 100 g of the pre-calcined BMO at 200 °C to produce 100% g-CN/BMO-200, showing the highest photocatalytic performance compared to single composite BMO, BMO-200, g-CN, and g-CN/BMO-200 with other mass ratios. Combining the results from the density functional theory calculations and the results of X-ray photoelectron spectroscopy, for S-scheme heterojunction-structured g-CN/BMO-200, the internal electric field-, band edge bending- and coulomb interaction-driven efficient segregation of photogenerated electrons and holes at the interface is elucidated to explain the photocatalytic mechanism, and the resulting holes on the VB of BMO and electrons on the CB of g-CN are responsible for the improvement of the photocatalytic performance. This study revealed that for the S-scheme g-CN/BMO composite the internal electric field, band edge bending and coulomb interaction at the interface between g-CN and BMO can not only promote the effective segregation of electrons and holes, but also retain stronger redox ability. Such an investigation provides a facile and simple strategy to fabricate novel S-scheme heterojunction-structured photocatalysts for solar energy conversion.
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http://dx.doi.org/10.1039/d0cp02199gDOI Listing
November 2020

Construction of Thiazolo[5,4-]thiazole-based Two-Dimensional Network for Efficient Photocatalytic CO Reduction.

ACS Appl Mater Interfaces 2020 Oct 2;12(41):46483-46489. Epub 2020 Oct 2.

College of Polymer Science and Engineering, Qingdao University of Science and Technology, Qingdao 266042, China.

The efficient conversion of CO to chemical fuels driven by solar energy is still a challenging research area in photosynthesis, in which the conversion efficiency greatly relies on photocatalytic coenzyme NADH regeneration. Herein, a photocatalyst/biocatalyst synergetic system based on a conjugated microporous polymer (CMP) was prepared for sustainable and highly selective photocatalytic reduction of CO to methanol. Two thiazolo[5,4-]thiazole-linked CMPs ( and ) were designed and synthesized as photocatalysts. Slight skeleton modification led to a great difference in their photocatalytic performance. Triazine-based exhibited an unprecedentedly high NADH regeneration efficiency of 82.0% yield within 5 min. Furthermore, the in situ photocatalytic NADH regeneration system could integrate with three consecutive enzymes for efficient conversion of CO into methanol. This CMP-enzyme hybrid system provides a new avenue for accomplishing the liquid sunshine from CO.
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http://dx.doi.org/10.1021/acsami.0c12173DOI Listing
October 2020

QTL Mapping of Fusarium Ear Rot Resistance in Maize.

Plant Dis 2021 Mar 4;105(3):558-565. Epub 2021 Mar 4.

Institute of Agricultural Biotechnology, Jilin Academy of Agricultural Sciences, Changchun 130033, China.

Ear rot is a globally prevalent class of disease in maize, of which Fusarium ear rot (FER), caused by the fungal pathogen , is the most commonly reported. In this study, three F populations, namely F-C, F-D, and F-J, and their corresponding F families were produced by crossing three highly FER-resistant inbred lines, Cheng351, Dan598, and JiV203, with the same susceptible line, ZW18, for quantitative trait locus (QTL) mapping of FER resistance. The individual crop plants were inoculated with a spore suspension of the pathogen injected into the kernels of the maize ears. The broad-sense heritability () for FER resistance was estimated to be as high as 0.76, 0.81, and 0.78 in F-C, F-D, and F-J, respectively, indicating that genetic factors played a key role in the phenotypic variation. We detected a total of 20 FER-resistant QTLs in the three F populations, among which QTLs derived from the resistant parent Cheng351, Dan598, and JiV203 explained 62.89 to 82.25%, 43.19 to 61.51%, and 54.70 to 75.77% of the phenotypic variation, respectively. Among all FER-resistant QTLs detected, , , and accounted for the phenotypic variation as high as 26.58 to 43.36%, 11.76 to 18.02%, and 12.02 to 21.81%, respectively. Furthermore, QTLs mapped in different F populations showed some extent of overlaps indicating potential resistance hotspots. The FER-resistant QTLs detected in this study can be explored as useful candidates to improve FER resistance in maize by introducing these QTLs into susceptible maize inbred lines via molecular marker-assisted selection.
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http://dx.doi.org/10.1094/PDIS-02-20-0411-REDOI Listing
March 2021

2D Chiral Stripe Nanopatterns Self-Assembled from Rod-Coil Block Copolymers on Microstripes.

Macromol Rapid Commun 2020 Oct 23;41(19):e2000349. Epub 2020 Aug 23.

Z. Tang, Dr. Z. Xu, Prof. C. Cai, Prof. J. Lin, Prof. Y. Yao, Prof. X. Tian, Shanghai Key Laboratory of Advanced Polymeric Materials, Key Laboratory for Ultrafine Materials of Ministry of Education, School of Materials Science and Engineering, East China University of Science and Technology, Shanghai, 200237, China.

Chiral nanoarchitectures usually possess unique and intriguing properties. However, the construction of 2D chiral nanopatterns through polymer self-assembly is a challenge. Reported herein is the formation of chiral stripe nanopatterns through surface self-assembly of polypeptide-based rod-coil block copolymers on microstripes. The nanostripes align oblique to the boundary of the microstripes, resulting in the chirality of the nanopatterns. The chirality of the nanopatterns is closely related to the width of the microstripes, i.e., a narrower width results in higher chirality. Besides, the chiral sense of the nanopatterns can be regulated by the chirality of the polypeptide blocks. This work demonstrates the transmission of chirality from polymer to nanoarchitecture on a confined surface, which can guide the preparation of nanopatterns with tuned chiral features.
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http://dx.doi.org/10.1002/marc.202000349DOI Listing
October 2020

Interface engineering of NiV-LDH@FeOOH heterostructures as high-performance electrocatalysts for oxygen evolution reaction in alkaline conditions.

Chem Commun (Camb) 2020 Aug 16;56(65):9360-9363. Epub 2020 Jul 16.

National & Local Joint Engineering Laboratory for Slag Comprehensive Utilization and Environmental Technology, School of Material Science and Engineering, Shaanxi University of Technology, Hanzhong 723000, Shaanxi, China.

A hybrid heterostructure eletrocatalyst supported on Ni foam is facilely synthesized as a high-performance OER electrocatalyst for alkaline water electrolysis. Compared to their pristine NiV-LDH counterpart, the self-made NiV-LDH@FeOOH heterostructures exhibit an extremely low overpotential of ∼297 mV at 100 mA cm current output, and excellent long-term durability.
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http://dx.doi.org/10.1039/d0cc03760eDOI Listing
August 2020

Suppressing the Photocatalytic Activity of Zinc Oxide Electron-Transport Layer in Nonfullerene Organic Solar Cells with a Pyrene-Bodipy Interlayer.

ACS Appl Mater Interfaces 2020 May 4;12(19):21961-21973. Epub 2020 May 4.

Institute of Nanoscience and Nanotechnology, National Center for Scientific Research Demokritos, Agia Paraskevi, Athens15310, Greece.

Organic solar cells based on nonfullerene acceptors have recently witnessed a significant rise in their power conversion efficiency values. However, they still suffer from severe instability issues, especially in an inverted device architecture based on the zinc oxide bottom electron transport layers. In this work, we insert a pyrene-bodipy donor-acceptor dye as a thin interlayer at the photoactive layer/zinc oxide interface to suppress the degradation reaction of the nonfullerene acceptor caused by the photocatalytic activity of zinc oxide. In particular, the pyrene-bodipy-based interlayer inhibits the direct contact between the nonfullerene acceptor and zinc oxide hence preventing the decomposition of the former by zinc oxide under illumination with UV light. As a result, the device photostability was significantly improved. The  interaction between the nonfullerene acceptor and the bodipy part of the interlayer facilitates charge transfer from the nonfullerene acceptor toward pyrene, which is followed by intramolecular charge transfer to bodipy part and then to zinc oxide. The bodipy-pyrene modified zinc oxide also increased the degree of crystallization of the photoactive blend and the face-on stacking of the polymer donor molecules within the blend hence contributing to both enhanced charge transport and increased absorption of the incident light. Furthermore, it decreased the surface work function as well as surface energy of the zinc oxide film all impacting in improved power conversion efficiency values of the fabricated cells with champion devices reaching values up to 9.86 and 11.80% for the fullerene and nonfullerene-based devices, respectively.
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http://dx.doi.org/10.1021/acsami.0c03147DOI Listing
May 2020

Optimized Molecular Packing and Nonradiative Energy Loss Based on Terpolymer Methodology Combining Two Asymmetric Segments for High-Performance Polymer Solar Cells.

ACS Appl Mater Interfaces 2020 May 22;12(18):20393-20403. Epub 2020 Apr 22.

CAS Key Laboratory of Bio-based Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, China.

In this work, a random terpolymer methodology combining two electron-rich units, asymmetric thienobenzodithiophene (TBD) and thieno[2,3-]benzofuran segments, is systematically investigated. The synergetic effect is embodied on the molecular packing and nanophase when copolymerized with 1,3-bis(2-ethylhexyl)benzo[1,2-:4,5-']dithiophene-4,8-dione, producing an impressive power conversion efficiency (PCE) of 14.2% in IT-4F-based NF-PSCs, which outperformed the corresponding D-A copolymers. The balanced aggregation and better interpenetrating network of the TBD50:IT-4F blend film can lead to mixing region exciton splitting and suppress carrier recombination, along with high yields of long-lived carriers. Moreover, the broad applicability of terpolymer methodology is successfully validated in most electron-deficient systems. Especially, the TBD50/Y6-based device exhibits a high PCE of 15.0% with a small energy loss (0.52 eV) enabled by the low nonradiative energy loss (0.22 eV), which are among the best values reported for polymers without using benzodithiophene unit to date. These results demonstrate an outstanding terpolymer approach with backbone engineering to raise the hope of achieving even higher PCEs and to enrich organic photovoltaic materials reservoir.
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http://dx.doi.org/10.1021/acsami.0c01323DOI Listing
May 2020

Palladium-Catalyzed Domino Heck/C-H Activation/Decarboxylation: A Rapid Entry to Fused Isoquinolinediones and Isoquinolinones.

Org Lett 2019 12 9;21(24):9960-9964. Epub 2019 Dec 9.

National & Local Joint Engineering Laboratory for New Petro-chemical Materials and Fine Utilization of Resources, Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research, Ministry of Education, Key Laboratory of the Assembly and Application of Organic Functional Molecules of Hunan Province , Hunan Normal University , Changsha , Hunan 410081 , China.

A new palladium-catalyzed tandem cyclization of various alkene-tethered aryl iodides has been presented. In this protocol, -bromobenzoic acids are employed as coupling parters to achieve the insertion of aromatic rings by the cleavage of C(sp)-Br and decarboxylation, thus assembling various dibenzoisoquinolinediones and dibenzoisoquinolinones. In addition, a seven-membered ring can be constructed by the use of 8-bromo-1-naphthoic acid. Notably, this approach enables regioselective product formation and features broad substrate scope.
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http://dx.doi.org/10.1021/acs.orglett.9b03883DOI Listing
December 2019

Regulation of Molecular Packing and Blend Morphology by Finely Tuning Molecular Conformation for High-Performance Nonfullerene Polymer Solar Cells.

ACS Appl Mater Interfaces 2019 Nov 12;11(47):44501-44512. Epub 2019 Nov 12.

CAS Key Laboratory of Bio-Based Materials, Qingdao Institute of Bioenergy and Bioprocess Technology , Chinese Academy of Sciences , Qingdao 266101 , Shandong , China.

The asymmetric thienobenzodithiophene (TBD) structure is first systematically compared with the benzo[1,2-:4,5-']dithiophene (BDT) and dithieno[2,3-:2',3'-']benzo[1,2-:4,5-']dithiophene (DTBDT) units in donor-acceptor (D-A) copolymers and applied as the central core in small molecule acceptors (SMAs). Specific polymers including PBDT-BZ, PTBD-BZ, and PDTBDT-BZ with different macromolecular conformations are synthesized and then matched with four elaborately designed acceptor-donor-acceptor (A-D-A) SMAs with structures comparable to their donor counterparts. The resulting polymer solar cell performance trends are dramatically different from each other and highly material-dependent, and the active layer morphology is largely governed by polymer conformation. Because of its more linear backbone, the PTBD-BZ film has higher crystallinity and more ordered and denser π-π stacking than those of the PBDT-BZ and PDTBDT-BZ films. Thus, PTBD-BZ shows excellent compatibility with and strong independence on the SMAs with varied structures, and PTBD-BZ-based cells deliver high power conversion efficiency (PCE) of 10-12.5%, whereas low PCE is obtained by cells based on PDTBDT-BZ because of its zigzag conformation. Overall, this study reveals control of molecular conformation as a useful approach to modulate the photovoltaic properties of conjugated polymers.
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http://dx.doi.org/10.1021/acsami.9b14981DOI Listing
November 2019

Self-Supported Hierarchical IrO@NiO Nanoflake Arrays as an Efficient and Durable Catalyst for Electrochemical Oxygen Evolution.

ACS Appl Mater Interfaces 2019 Jul 11;11(29):25854-25862. Epub 2019 Jul 11.

Department of Materials Science and Engineering , South University of Science and Technology , Shenzhen 518005 , P. R. China.

Although traditional IrO nanoparticles loaded on a carbon support (IrO@C) have been taken as a benchmark catalyst for the oxygen evolution reaction (OER), their catalytic efficiency, operation stability, and IrO utilization are far from satisfactory due to the inferior powdery structure and inevitable corrosion of both IrO and C under the oxidizing potentials. Here, a rational design of a self-supported hierarchical nanocomposite, composed of IrO@NiO nanoparticle-built porous nanoflake arrays vertically growing on nickel foam, is proposed, which is demonstrated as a versatile strategy to achieve improved OER activity, remarkable long-term stability, and significantly reduced loading of IrO (0.62 atom %). Impressively, the resultant catalyst drives a steady OER current density of 10 mA cm, requiring 278 mV overpotential in 1.0 M KOH electrolyte for 25 h and outmaneuvring commercial IrO@C with much higher mass loading. Further electrochemical investigation and mechanism analysis disclose that the greatly improved electrocatalytic activity stems from the advantageous hierarchical structure and the synergistic effect between IrO and underlying potential-induced NiOOH, whereas the outstanding durability is attributed to the unique role of NiO in preventing IrO dissolution.
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http://dx.doi.org/10.1021/acsami.9b05785DOI Listing
July 2019

3D Metallic Ti@Ni Se with Triple Hierarchy as High-Efficiency Electrocatalyst for Overall Water Splitting.

ChemSusChem 2019 May 9;12(10):2271-2277. Epub 2019 Apr 9.

Shen Hua Zhun Neng Resources Comprehensive Development Company Limited, Zhungeer, 010300, P. R. China.

In this study, Ti@Ni Se electrodes with a triple hierarchy architecture were designed, and their applications in electrocatalytic water splitting were studied. The 3D electrode is comprised of three types of structures including the bottom square Ti mesh structure as the conductive substrate, a vertical and uniform Ni Se nanosheet arrays structure in the intermediate section, and the topmost Ni Se flower structure. This triple hierarchy architecture is binder-free, conductive, and has a particular feature of enlarged surface areas, exposing more active sites, promoting mass- and charge-transfer, and accelerating dissipation of gases generated during water electrolysis. Moreover, DFT calculations confirmed that the Ni Se possesses metallic character, which further promotes the charge transfer of the electrocatalyst. Benefiting from this special structure and metallic character, the electrode displays a superior activity of 10 mA cm at 120 mV hydrogen evolution reaction overpotential and 30 mA cm at 270 mV oxygen evolution reaction overpotential. By using this electrode as a bifunctional electrocatalyst, an alkali electrolyzer affords a water splitting current of 10 mA cm at a cell voltage of 1.66 V.
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http://dx.doi.org/10.1002/cssc.201900181DOI Listing
May 2019

Bioinspired Shear-Flow-Driven Layer-by-Layer in Situ Self-Assembly.

ACS Nano 2019 02 18;13(2):1910-1922. Epub 2019 Feb 18.

Institute of Translational Medicine , Zhejiang University , Hangzhou 310029 , China.

Layer-by-layer (LbL) assembly is widely applied as a coating technique for the nanoscale control of architecture and related properties. However, its translational applications are limited by the time-consuming and laborious nature of the process. Inspired by the blood-clotting process, herein, we develop a shear-flow-driven LbL (SF-LbL) self-assembly approach that accelerates the adsorption rate of macromolecules by mechanically configuring the polymer chain via a coil-stretch transition, which effectively simplifies and speeds the diffusion-controlled assembly process. The structural characteristics and surface homogeneity of the SF-LbL films are improved, and diverse three-dimensional structures can be achieved. Functional SF-LbL-assembled surfaces for corneal modification are successfully fabricated, and the surface of wounded rat corneas and skin can be directly decorated in situ with SF-LbL nanofilms due to the advantages of this approach. Furthermore, in situ SF-LbL self-assembly has promise as a simple approach for the wound dressing for interventional therapeutics in the clinic, as illustrated by the successful in situ fabrication of drug-free layers consisting of chitosan and heparin on the dorsal skin of diabetic mice to rescue defective wound healing. This bioinspired self-assembly approach is expected to provide a robust and versatile platform with which to explore the surface engineering of nanofilms in science, engineering, and medicine.
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http://dx.doi.org/10.1021/acsnano.8b08151DOI Listing
February 2019

Enhanced Organic Photovoltaic Performance through Modulating Vertical Composition Distribution and Promoting Crystallinity of the Photoactive Layer by Diphenyl Sulfide Additives.

ACS Appl Mater Interfaces 2019 Feb 7;11(7):7022-7029. Epub 2019 Feb 7.

School of Materials Science and Engineering , Lanzhou Jiaotong University , Lanzhou 730070 , P. R. China.

To understand the vertical phase separation in the bulk junction active layer of organic photovoltaic devices is essential for controlling the charge transfer behavior and achieving effective charge collection. Here, diphenyl sulfide (DPS) was introduced as a novel additive into the PTB7-Th:PCBM-based inverted polymer solar cells (PSCs), and the effect of additives on active blend films and photovoltaic characteristics was carefully studied. The results show that DPS could not only modulate the vertical composition distribution but also promote the ordered molecular packing of the photoactive layer, thus effectively improving exciton dissociation, charge transport, and collection, and thus exhibit an excellent power conversion efficiency of 9.7% with an improved fill factor (>70%) after using 3% DPS additive. The results show that the DPS solvent additive can effectively adjust the vertical phase distribution and crystallinity of blend films and improve the photovoltaic performance of the inverted organic photovoltaic devices.
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http://dx.doi.org/10.1021/acsami.8b20466DOI Listing
February 2019

Two-step synthesis of hole structure bastnasite (RECOF RE = Ce, La, Pr, Nd) sub-microcrystals with tunable luminescence properties.

Dalton Trans 2018 Oct;47(42):15061-15070

College of Chemistry, Jilin University, Changchun 130026, P.R. China.

A two-step synthetic route using RE(OH)CO3 colloid spheres as the sacrificial template was designed to prepare monodisperse, pure bastnasite (RECO3F: RE = Ce, La, Pr, Nd) with a hole structure for the first time. A variety of morphologies, including jujube core-like, stacked nanoblocks, and stacked nanosheets were obtained through changing the ratio of reactants. The phase, structure, shapes, and photoluminescence properties of samples were characterized by X-ray diffraction (XRD), field-emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM) and photoluminescence (PL) spectroscopy. The CeCO3F:Ln3+ (Ln = Tb, Eu, Dy) phosphors give green, yellow and blue emission, respectively, due to the f-f transitions of Ln3+ ions. Furthermore, the energy transfer from Ce3+ to Dy3+ and Tb3+ was described in detail.
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http://dx.doi.org/10.1039/c8dt02454eDOI Listing
October 2018

Betulinic acid induces apoptosis and inhibits metastasis of human renal carcinoma cells in vitro and in vivo.

J Cell Biochem 2018 11 20;119(10):8611-8622. Epub 2018 Jun 20.

Department of Biotherapy, Cancer Research Institute, The First Affiliated Hospital, China Medical University, Shenyang, China.

Betulinic acid (BA), a natural product with a broad range of biological properties, is a lupane-type pentacyclic triterpene isolated from various plants. Evidence is accumulating that BA is cytotoxic against multiple types of human cancer cells; however, its effects on renal carcinoma cells remain obscure. This study aimed to evaluate the anticancer activity of BA in human renal cancer cells in vitro and in vivo. In the current study, we found that BA inhibited renal cancer cell proliferation in a time-dependent and dose-dependent manner in vitro. Moreover, flow cytometry analysis revealed that BA affected the survival of renal cancer cells via the induction of apoptosis. Western blot analysis showed that the occurrence of apoptosis was associated with upregulation of Bcl2-associated X protein and cleaved caspase-3 and downregulation of B-cell lymphoma 2 in renal cancer cells. Additionally, BA treatment augmented the production of reactive oxygen species and induced a significant loss of mitochondrial membrane potential in renal cancer cells, suggesting that BA may trigger apoptosis via the mitochondria-mediated apoptotic pathway. Furthermore, the migrative and invasive capabilities of renal cancer cells were markedly repressed by BA treatment, which was related to upregulation of matrix metalloproteinase (MMP)2, MMP9, and vimentin, and downregulation of tissue inhibitor of metalloproteinase 2 and E-cadherin. Notably, administration of BA retarded tumor growth in 786-O-bearing mice in vivo. Taken together, our results demonstrated the anticancer potential of BA in human renal cancer cells by triggering apoptosis and suppressing migration and invasion.
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http://dx.doi.org/10.1002/jcb.27116DOI Listing
November 2018

Palladium-Catalyzed Tandem Reaction of Three Aryl Iodides Involving Triple C-H Activation.

Org Lett 2018 05 7;20(10):2997-3000. Epub 2018 May 7.

National & Local Joint Engineering Laboratory for New Petro-chemical Materials and Fine Utilization of Resources, Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research, Ministry of Education, Key Laboratory of the Assembly and Application of Organic Functional Molecules , Hunan Normal University , Changsha , Hunan 410081 , China.

A novel palladium-catalyzed tandem reaction of N-(2-iodoaryl)acrylamides with two aryl iodides for the synthesis of spirooxindole has been achieved. The reaction underwent the process of triple C-H activation and four C-C bond formations based on the double trapping of transient spirocyclic palladacycles which are obtained through remote C-H activation.
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http://dx.doi.org/10.1021/acs.orglett.8b00982DOI Listing
May 2018

3D Porous PtAg Nanotubes for Ethanol Electro-Oxidation.

J Nanosci Nanotechnol 2017 Apr;17(4):2843-847

A 3-dimensional (3D) porous PtAg tubular catalyst for ethanol electro-oxidation was fabricated through a two-step alloying-dealloying approach, which was composed of the controlled alloying Pt to Ag nanowire templates and the selectively dealloying Ag from AgPt nanowires. The as-synthesized PtAg porous nanotubes (PNTs) contain ~85% Pt and ~15% Ag, with a diameter of ~80 nm, lengths between 5 to 10 μm, and a continuous porous network with pore/ligament size of 2–3 nm. The interconnected porous shell structure allows free transport of electrons and medium molecules, which results in superior performance for ethanol electro-oxidation.
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http://dx.doi.org/10.1166/jnn.2017.12576DOI Listing
April 2017

N-doped carbon coated anatase TiO nanoparticles as superior Na-ion battery anodes.

J Colloid Interface Sci 2018 May 2;517:134-143. Epub 2018 Feb 2.

Key Laboratory of Functional Metal-Organic Compounds of Hunan Province, College of Chemistry and Material Science, Hengyang Normal University, Hengyang 421008, PR China. Electronic address:

N-doped carbon coated TiO nanoparticles (TiO@NC) were synthesized through a simple two-step route, in which dopamine was simultaneously utilized as both nitrogen and carbon sources. With TiO@NC applied in the Na-ion battery (SIB) anodes, the continuous and uniform N-doped carbon layer can not only enhance the electrical conductivity of TiO and facilitate the surface pseudocapacitive process, but also serve as a buffer layer to accommodate the volume expansion during the sodiation-desodiation processes. The as-prepared TiO@NC exhibits excellent electrochemical performance when utilized as the SIB anodes, which delivers a remarkably high reversible capacity of 250.2 mAh g at a rate of 0.25C (84 mA g) after 200 cycles and still retains 122.1 mAh g at 10C (3.35 A g) even after 3000 cycles accompanied with a 95.3% retention of the maximum capacity, outperforming most of the reported TiO/C-based composites as SIB anodes. To our best knowledge, the preparation of TiO@NC with dopamine as both nitrogen and carbon sources and its application in the SIB anodes are reported for the first time.
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http://dx.doi.org/10.1016/j.jcis.2018.02.001DOI Listing
May 2018

Facile synthesis of MnO-embedded flower-like hierarchical porous carbon microspheres as an enhanced electrocatalyst for sensitive detection of caffeic acid.

Anal Chim Acta 2017 Sep 12;985:155-165. Epub 2017 Jul 12.

College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha 410081, PR China. Electronic address:

Tailored designs/fabrications of hierarchical porous advanced electrode materials are of great importance for developing high-performance electrochemical sensors. Herein, we demonstrate a simple and low-cost in situ chemical approach for the facile synthesis of MnO-embedded hierarchical porous carbon microspheres (MnO/CM). By the characterizations of scanning electron microscopy, X-ray photoelectron spectroscopy, X-ray powder diffraction and energy dispersive spectroscopy, we evidenced that the synthesized product were flower-like carbon microspheres (CM) assembled by the bent flakes with thickness of about several nanometers and MnO nanorods were highly dispersed and successfully decorated on the CM layers, resulting in a rough surface and three-dimensional microstructure. The greatest benefit from the combined porous CM with MnO nanorods is that the MnO/CM modified electrode has the synergetic catalysis effect on the electro-oxidation of caffeic acid, leading to the remarkable increase in the electron transfer rate and significant decrease in the over-potential for the caffeic acid oxidation in contrast to the bare electrode and CM modified electrode. This implies that the prepared MnO/CM can be employed as an enhanced electrocatalyst for the sensitive detection of caffeic acid. Under the optimum conditions, the anodic peak current of caffeic acid is linear with its concentration in the range of 0.01-15.00 μmol L, and a detection limit of 2.7 nmol L is achieved based on S/N = 3. The developed sensor shows good selectivity, sensitivity, reproducibility, and also excellent recovery in the detections of real samples, revealing the promising practicality of the sensor for the caffeic acid detection.
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http://dx.doi.org/10.1016/j.aca.2017.07.002DOI Listing
September 2017

Surface oxygen vacancy induced solar light activity enhancement of a CdWO/BiOCO core-shell heterostructure photocatalyst.

Phys Chem Chem Phys 2017 Jun;19(22):14431-14441

College of Chemistry, Jilin University, Changchun 130026, P. R. China.

A CdWO/BiOCO core-shell heterostructure photocatalyst was fabricated via a facile two-step hydrothermal process. Flower-like BiOCO was synthesized and functioned as the cores on which CdWO nanorods were coated as the shells. Photoluminescence (PL) spectra and electron paramagnetic resonance (EPR) demonstrate that the CdWO/BiOCO core-shell heterostructure photocatalyst possesses a large amount of oxygen vacancies, which induce defect levels in the band gap and help to broaden light absorption. The photocatalyst exhibits enhanced photocatalytic activity for Rhodamine B (RhB), methylene blue (MB), methyl orange (MO), and colorless contaminant phenol degradation under solar light irradiation. The heterostructured CdWO/BiOCO core-shell photocatalyst shows drastically enhanced photocatalytic properties compared to the pure CdWO and BiOCO. This remarkable enhancement is attributed to the following three factors: (1) the presence of oxygen vacancies induces defect levels in the band gap and increases the visible light absorption; (2) intimate interfacial interactions derived from the core-shell heterostructure; and (3) the formation of the n-n junction between the CdWO and BiOCO. The mechanism is further explored by analyzing its heterostructure and determining the role of active radicals. The construction of high-performance photocatalysts with oxygen vacancies and core-shell heterostructures has great potential for degradation of refractory contaminants in water with solar light irradiation.
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http://dx.doi.org/10.1039/c7cp02136dDOI Listing
June 2017

Superhydrophilic Antireflective Periodic Mesoporous Organosilica Coating on Flexible Polyimide Substrate with Strong Abrasion-Resistance.

ACS Appl Mater Interfaces 2017 Feb 1;9(6):5468-5476. Epub 2017 Feb 1.

State Key Laboratory of Transient Optics and Photonics, Xi'an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences , Xi'an 710119, China.

Superhydrophilic antireflective periodic mesoporous organosilica (PMO) coating was prepared on flexible polyimide substrate via solvent-evaporation-induced self-assembly (SEISA) method, in which tetraethoxysilane (TEOS) and a special bridged silsesquioxane were used as reactants. The bridged silsesquioxane, EG-BSQ, was synthesized through the stoichiometric reaction between 3-glycidoxyporpyltrimethoxysilane (GPTMS) and ethylene diamine (EDA). Under the influence of surfactant, TEOS and EG-BSQ co-condensed and enclosed the ordered mesporous in the coating. The results of grazing-incidence small-angle X-ray scattering (GISAXS) and the transmission electron microscope (TEM) indicated that the mesopores belonged to a Fmmm orthorhombic symmetry structure. With increasing EG-BSQ concentration, the mesoporous structure in the PMO coating becomes more and more disordered because silica mesopore walls shrunk or collapsed during calcination and consequently the refractive index of PMO coating became larger. The antireflective (AR) PMO coating showed an optical transmittance of 99.54% on polyimide (PI) much higher than the 88.68% of bare PI. The water contact angle of PMO coating was less than 9.0°, which indicated the AR PMO coating was superhydrophilic. Moreover, the PMO coating showed an excellent mechanical property, the transmittance of the PMO coating displayed a very low loss of 0.1% after abrasion of 25 cycles by CS-10F wearaser.
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http://dx.doi.org/10.1021/acsami.6b14117DOI Listing
February 2017

Potential of marker selection to increase prediction accuracy of genomic selection in soybean ( L.).

Mol Breed 2016;36:113. Epub 2016 Jul 28.

Suihua Branch Institute, Heilongjiang Academy of Agricultural Sciences, Suihua, 152052 China.

Genomic selection is a promising molecular breeding strategy enhancing genetic gain per unit time. The objectives of our study were to (1) explore the prediction accuracy of genomic selection for plant height and yield per plant in soybean [ (L.) Merr.], (2) discuss the relationship between prediction accuracy and numbers of markers, and (3) evaluate the effect of marker preselection based on different methods on the prediction accuracy. Our study is based on a population of 235 soybean varieties which were evaluated for plant height and yield per plant at multiple locations and genotyped by 5361 single nucleotide polymorphism markers. We applied ridge regression best linear unbiased prediction coupled with fivefold cross-validations and evaluated three strategies of marker preselection. For plant height, marker density and marker preselection procedure impacted prediction accuracy only marginally. In contrast, for grain yield, prediction accuracy based on markers selected with a haplotype block analyses-based approach increased by approximately 4 % compared with random or equidistant marker sampling. Thus, applying marker preselection based on haplotype blocks is an interesting option for a cost-efficient implementation of genomic selection for grain yield in soybean breeding.
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http://dx.doi.org/10.1007/s11032-016-0504-9DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4965486PMC
July 2016

Local Grafting of Ionic Liquid in Poly(vinylidene fluoride) Amorphous Region and the Subsequent Microphase Separation Behavior in Melt.

Macromol Rapid Commun 2016 Oct 4;37(19):1559-1565. Epub 2016 Jul 4.

College of Material, Chemistry and Chemical Engineering, Hangzhou Normal University, No. 16 Xuelin Rd, Hangzhou, 310036, P. R. China.

Polymer-based nanostructures can be generally created by self-assembly of block copolymers that are commonly synthesized by living radical polymerization. In this study, a new strategy is proposed to fabricate block-like copolymers by using the template of binary phase structure of semicrystalline polymers. Poly(vinylidene fluoride) (PVDF) is thermodynamically miscible with an unsaturated ionic liquid (IL) (1-vinyl-3-ethylimidazolium tetrafluoroborate) in the melt and IL molecules are expelled out from the crystalline parts during the crystallization of PVDF. Therefore, the IL molecules are only located at the amorphous region of PVDF crystals. The electron beam irradiation of the IL incorporated PVDF leads to the local grafting of IL molecules onto the PVDF molecular chains in the amorphous region, so block-like grafting polymer chains of crystalline PVDF-b-(amorphous PVDF-g-IL)-b-crystalline PVDF can be achieved. The subsequent heating of the irradiated sample induces the microphase separation of PVDF-g-IL from the ungrafted PVDF chains.
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http://dx.doi.org/10.1002/marc.201600228DOI Listing
October 2016

The vitamin D receptor gene ApaI polymorphism is associated with increased risk of renal cell carcinoma in Chinese population.

Sci Rep 2016 05 13;6:25987. Epub 2016 May 13.

Molecular Oncology Department of Cancer Research Institution, the First Hospital of China Medical University, Shenyang 110001, China.

Molecular epidemiologic studies previously reported that 1,25-dihydroxy vitamin D3 (1,25(OH)2 D3) appears to influence cancer risk. It exerts its activity through the intracellular vitamin D receptor (VDR), which regulates the transcription of genes. This study aimed to investigate the genetic association of VDR polymorphisms with renal cell carcinoma (RCC) risk in the Chinese population. The genotypes of five VDR polymorphisms (TaqI, BsmI, Cdx-2, ApaI, and FokI) were studied using polymerase chain reaction in 302 RCC patients and 302 healthy controls. ApaI variant AA and AC genotypes were found to be associated with a significantly increased risk of RCC compared with the CC genotype (OR = 2.60, 95% CI = 1.39-4.85 for AA vs. CC, and OR = 1.52, 95% CI = 1.08-2.13 for AC vs. CC). The AA genotype was also associated with a higher Fuhrman grade (OR = 2.87, 95% CI = 1.15-7.16 for AA vs. CC). No significant difference was found between the other four VDR polymorphisms and RCC risk. Our study suggests that VDR ApaI genotypes may be involved in the increased risk and progression of RCC in the Chinese Han population.
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http://dx.doi.org/10.1038/srep25987DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4865864PMC
May 2016

A Novel and Facile One-Pot Solvothermal Synthesis of PEDOT-PSS/Ni-Mn-Co-O Hybrid as an Advanced Supercapacitor Electrode Material.

ACS Appl Mater Interfaces 2016 Feb 21;8(4):2741-52. Epub 2016 Jan 21.

College of Chemistry and Chemical Engineering, Central South University , Changsha 410083, P.R. China.

In this work, a novel and facile one-pot method has been developed for the synthesis of a hybrid consisting of Ni-Mn-Co ternary oxide and poly(3,4-ethylenedioxythiophene)-polystyrenesulfonate (PEDOT-PSS/NMCO) with a hierarchical three-dimensional net structure via a solvothermal-coprecipitation coupled with oxidative polymerization route. Apart from the achievement of polymerization, coprecipitation, and solvothermal in one pot, the hydroxyl (OH(-)) ions generated from the oxidative polymerization of organic monomer by neutral KMnO4 solution were skillfully employed as precipitants for metal ions. As compared with the PEDOT-PSS/Ni-Mn binary oxide, PEDOT-PSS/Co-Mn binary oxide, and PEDOT-PSS/MnO2, PEDOT-PSS1.5/NMCO exhibits overwhelmingly superior supercapacitive performance, more specifically, a high specific capacitance of 1234.5 F g(-1) at a current density of 1 A g(-1), a good capacitance retention of 83.7% at a high current density of 5 A g(-1) after 1000 cycles, an energy density of 51.9 W h kg(-1) at a power density of 275 W kg(-1), and an energy density of 21.4 W h kg(-1) at an extremely elevated power density of 5500 W kg(-1). Noticeably, the energy density and power density of PEDOT-PSS/NMCO are by far higher than those of the existing analogues recently reported. The exceptional performance of PEDOT-PSS/NMCO benefits from its unique mesoporous architecture, which could provide a larger reaction surface area, faster ion and electron transfer ability, and good structural stability. The desirable integrated performance enables the multicomponent composite to be a promising electrode material for energy storage applications.
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http://dx.doi.org/10.1021/acsami.5b11022DOI Listing
February 2016

Probing the surface microstructure of layer-by-layer self-assembly chitosan/poly(l-glutamic acid) multilayers: A grazing-incidence small-angle X-ray scattering study.

Mater Sci Eng C Mater Biol Appl 2016 Jan 30;58:352-8. Epub 2015 Aug 30.

Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204, People's Republic of China. Electronic address:

This study characterized the surface structure of layer-by-layer self-assembly chitosan/poly(L-glutamic acid) multilayers through grazing-incidence small-angle X-ray scattering (GISAXS), X-ray reflectivity (XRR), and atomic force microscopy (AFM). A weakly long-period ordered structure along the in-plane direction was firstly observed in the polyelectrolyte multilayer by the GISAXS technique. This structure can be attributed to the specific domains on the film surface. In the domain, nanodroplets that were formed by polyelectrolyte molecules were orderly arranged along the free surface of the films. This ordered structure gradually disappeared with the increasing bilayer number because of the complex merging behavior of nanodroplets into large islands. Furthermore, resonant diffuse scattering became evident in the GISAXS patterns as the number of bilayers in the polyelectrolyte multilayer was increased. Notably, the lateral cutoff length of resonant diffuse scattering for these polyelectrolyte films was comparable with the long-period value of the ordered nanodroplets in the polyelectrolyte multilayer. Therefore, the nanodroplets could be considered as a basic transmission unit for structure propagation from the inner interface to the film surface. It suggests that the surface structure with length scale larger than the size of nanodroplets was partially complicated from the interface structure near the substrate, but surface structure smaller than the cutoff length was mainly depended on the conformation of nanodroplets.
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http://dx.doi.org/10.1016/j.msec.2015.08.048DOI Listing
January 2016

[Expression of EpCAM and E-cadherin in papillary thyroid carcinoma and its clinicopathologic significance].

Zhonghua Bing Li Xue Za Zhi 2015 Mar;44(3):189-94

Objective: To study the expression of EpCAM and E-cadherin in papillary thyroid carcinoma and to analyze its correlation with various clinicopathologic parameters.

Methods: Immunohistochemical study for EpCAM and E-cadherin was carried out in 91 cases of papillary thyroid carcinoma. Twenty-four cases of papillary hyperplasia of thyroid were used as controls.

Results: In all of the 24 cases of papillary hyperplasia, EpCAM was located on the cell membrane, while in the 91 cases of papillary thyroid carcinoma studied, EpCAM was located within the cytoplasm, with 36.3% (33/91) showing nuclear localization as well. In all the papillary hyperplasia cases studied, E-cadherin showed membranous expression. E-cadherin expression was reduced in 84.6% (77/91) of papillary thyroid carcinoma, as compared with the surrounding native thyroid parenchyma. Amongst the 33 cases of papillary thyroid carcinoma which showed nuclear localization of EpCAM, 30 cases also showed reduced E-cadherin expression. There was a positive correlation between nuclear expression of EpCAM and loss of E-cadherin expression (P = 0.000; Spearman correlation coefficient = 0.857). Nuclear expression of EpCAM correlated with follicular variant of papillary thyroid carcinoma and presence of extrathyroidal extension ( P = 0.037 and 0.033, respectively). Loss of E-cadherin expression correlated with age of patients and presence of lymph node metastasis (P = 0.018 and 0.010, respectively).

Conclusions: E-cadherin expression is reduced in papillary thyroid carcinoma, as compared with native thyroid parenchyma and papillary hyperplasia. Papillary thyroid carcinoma shows loss of EpCAM membranous expression and increased cytoplasmic/nuclear accumulation. Detection of these two markers may provide a valuable reference in defining the biologic behaviors of papillary thyroid carcinoma, including extrathyroidal extension and lymph node metastasis.
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March 2015

DNA damage-inducible gene, UNC5A, functions as a tumor-suppressor in bladder cancer.

Tumour Biol 2014 Jul 16;35(7):6887-91. Epub 2014 Apr 16.

Department of Urology, The First Affiliated Hospital, China Medical University, No. 155 Nanjing North Street, Heping District, 110001, Shenyang, China,

UNC5 receptors are putative tumor suppressors whose expressions are lost in some cancers, but the role of UNC5A during DNA damage in bladder cancer remains undefined. To investigate into the potential function of UNC5A in bladder cancer, we examined UNC5A expression with real-time RT-PCR and Western blotting in bladder cancer specimens and analyzed the effects of chemotherapeutic drug on the expression level of UNC5A and knocking down of UNC5A on chemotherapeutic drug-mediated cell death. In this current study, we found low expression of UNC5A in bladder cancer, an effective induction of UNC5A by cisplatin in bladder cancer cell lines with wt p53, and a significant reduction of cisplatin-mediated cell death following silencing the endogenous UNC5A. Moreover, colony formation assay indicated that reexpression of UNC5A inhibited the survival of 5637 cells. Together, these data suggest an important role for UNC5A, a candidate tumor suppressor, in predicting response to DNA damage induced by chemotherapeutic drug and regulating cell death in bladder cancer.
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http://dx.doi.org/10.1007/s13277-014-1930-0DOI Listing
July 2014