bluuebunny/crossref_metadata_2025 huggingface dataset:
Thiosemicarbazone-based selective proliferation inactivators inhibit gastric cancer cell growth, invasion, and migration
Authors: Hu Biao , Wang Bo , Zhao Bing , Guo Qian , Li Zhong-Hua , Zhang Xin-Hui , Liu Guang-Yao , Liu Ying , Tang Ying , Luo Fan , Du Ya , Chen Ya-Xin , Ma Li-Ying , Liu Hong-Min
Published: October 2017

A series of novel thiosemicarbazone derivatives were synthesized and evaluated for their antiproliferative activity against several tumor cell lines by MTT assay.
Directing block copolymer self-assembly with permanent magnets: photopatterning microdomain alignment and generating oriented nanopores
Authors: Gopinadhan Manesh , Choo Youngwoo , Mahajan Lalit H. , Ndaya Dennis , Kaufman Gilad , Rokhlenko Yekaterina , Kasi Rajeswari M. , Osuji Chinedum O.
Published: October 2017

Phase behavior and dynamics of a LC block copolymer are manipulated by labile mesogens to enable alignment, photopatterning and nanopore orientation at low magnetic fields.
Determination of molar refractions and Abraham descriptors for tris(acetylacetonato)chromium(iii), tris(acetylacetonato)iron(iii) and tris(acetylacetonato)cobalt(iii)
Authors: Abraham Michael H. , Acree William E. , Fucaloro Anthony F. , Zanella Andrew W.
Published: October 2017

Descriptors for tris(acetylacetonato) complexes of Cr(iii), Fe(iii) and Co(iii) can be used to assess chemical properties of the complexes and to predict numerous physicochemical properties.
Borylation, silylation and selenation of C–H bonds in metal sandwich compounds by applying a directing group strategy
Authors: Deb Mayukh , Singh Jatinder , Mallik Shuvadip , Hazra Susanta , Elias Anil J.
Published: October 2017

Carbon–heteroatom bond formation in metal-sandwich compounds using C–H activation by selective directing groups.
Simultaneous electrochemical determination of hydrazine and hydroxylamine by CuO doped in ZSM-5 nanoparticles as a new amperometric sensor
Authors: Rostami Sedigheh , Naser Azizi Seyed , Ghasemi Shahram
Published: October 2017

In this work, a novel electrochemical sensor using a carbon paste modified electrode with CuO doped in ZSM-5 nanoparticles (CuO/ZSM-5 NPs/CPE) is successfully fabricated for simultaneous determination of hydrazine (HY) and hydroxylamine (HA).
Noncovalently bound complexes of polar molecules: dipole-inside-of-dipole vs. dipole–dipole systems
Authors: Kerr S. , Naumkin F. Y.
Published: October 2017

Complexes of polar molecules framed by counter-ions exhibit significant stabilities, huge dipole moments, prominent IR-spectral signatures and feasible anion-mediated formation.
Exploring the optical reporting characteristics of drugs: UV-Vis spectra and conformations of the tyrosine kinase inhibitor SKF86002
Authors: Van Dongen Madeline , Khattab Muhammad , Clayton Andrew H. A. , Wang Feng
Published: October 2017

The ultimate understanding of drug–protein interactions relies on understanding drug behaviours in solution, at the molecular level.
Atomistic simulations of contact area and conductance at nanoscale interfaces
Authors: Hu Xiaoli , Martini Ashlie
Published: October 2017

Atomistic simulations were used to study conductance across the interface between a nanoscale gold probe and a graphite surface with a step edge.
Localization of platinum nanoparticles on inner walls of mesoporous hollow carbon spheres for improvement of electrochemical stability
Authors: Qian Huayu , Tang Jing , Hossain Md. Shahriar A. , Bando Yoshio , Wang Xin , Yamauchi Yusuke
Published: October 2017

Mesoporous hollow carbon spheres with Pt nanoparticles (NPs) loaded on their inner walls (Pt@HC-meso) have been designed and prepared through a dual-templating method.
Photodegradable polymer nanocapsules fabricated from dimethyldiethoxysilane emulsion templates for controlled release
Authors: Cao Ziquan , Li Qingwei , Wang Guojie
Published: October 2017

A photodegradable polymer nanocapsule was prepared from dimethyldiethoxysilane emulsion templates and applied for light- and pH-controlled cargo release.
Silyl-based initiators for two-photon polymerization: from facile synthesis to quantitative structure–activity relationship analysis
Authors: Li Zhiquan , Rosspeintner Arnulf , Hu Peng , Zhu Guigang , Hu Yuansheng , Xiong Xiang , Peng Ruwen , Wang Mu , Liu Xiaoya , Liu Ren
Published: October 2017

Silyl-based stilbene derivatives were straightforwardly prepared and successfully applied in two photon lithography as photoinitiators.
Toward alternating copolymerization of maleimide and vinyl acetate driven by hydrogen bonding
Authors: Zhou Yanyan , Liu Qingqing , Zhang Zhengbiao , Zhu Jian , Zhu Xiulin
Published: October 2017

Herein, we report the solution copolymerization of N-propylmaleimide (MI) and vinyl acetate (VAc) in 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) and 1,4-dioxane.
Targeted control over the porosities and functionalities of conjugated microporous polycarbazole networks for CO2-selective capture and H2 storage
Authors: Liao Yaozu , Cheng Zhonghua , Trunk Matthias , Thomas Arne
Published: October 2017

Target controllable conjugated microporous polycarbazole networks with pyridine-, bipyridine-, and cyano-functionalized networks exhibit a large surface area and tunable gas uptake.
Controlled ring-opening polymerisation of cyclic phosphates, phosphonates and phosphoramidates catalysed by heteroleptic BHT-alkoxy magnesium complexes
Authors: Nifant'ev I. E. , Shlyakhtin A. V. , Bagrov V. V. , Komarov P. D. , Kosarev M. A. , Tavtorkin A. N. , Minyaev M. E. , Roznyatovsky V. A. , Ivchenko P. V.
Published: October 2017

BHT-Mg-alkoxides are readily available and effective ROP catalysts for cyclic ethylene phosphate monomers and outperform conventional organocatalysts in versatility.
PDMAEMA-b-PPOA-b-PDMAEMA double-bond-containing amphiphilic triblock copolymer: synthesis, characterization, and pH-responsive self-assembly
Authors: Ding Aishun , Lu Guolin , Guo Hao , Huang Xiaoyu
Published: October 2017

This article reports a new pH-responsive double-bond-containing ABA triblock copolymer synthesized via a combination of free radical polymerization and SET-LRP.
Peptide/Cas9 nanostructures for ribonucleoprotein cell membrane transport and gene edition
Authors: Lostalé-Seijo Irene , Louzao Iria , Juanes Marisa , Montenegro Javier
Published: October 2017

The hydrazone modulation of a penetrating peptide carrier is reported as a suitable and straightforward strategy for the delivery of Cas9 inside living cells.
A wet-chemical route for macroporous inverse opal Ge anodes for lithium ion batteries with high capacity retention
Authors: Geier Sebastian , Jung Roland , Peters Kristina , Gasteiger Hubert A. , Fattakhova-Rohlfing Dina , Fässler Thomas F.
Published: October 2017

Germanium holds great potential as an anode material for lithium ion batteries due to its high specific capacity and its favorable properties such as good lithium ion diffusivity and electronic conductivity.
Off-center motion of a trapped elastic capsule in a microfluidic channel with a narrow constriction
Authors: Luo Zheng Yuan , Bai Bo Feng
Published: October 2017

Compared with centered capsules, off-centerline capsules are easier to get stuck, with their membranes presenting a tank-treading rotation at the constriction inlet.
In situ nitrogen-doped mesoporous carbon nanofibers as flexible freestanding electrodes for high-performance supercapacitors
Authors: Tan Jian , Han Yulai , He Liang , Dong Yixiao , Xu Xu , Liu Dongna , Yan Haowu , Yu Qiang , Huang Congyun , Mai Liqiang
Published: October 2017

In situ N-doped mesoporous carbon nanofibers synthesized by depositing magnesium hydroxide (Mg(OH)2) into polyacrylonitrile (PAN) nanofibers and combining carbonization with etching process exhibit excellent supercapacitive performance.
Boron and nitrogen co-doped single-layered graphene quantum dots: a high-affinity platform for visualizing the dynamic invasion of HIV DNA into living cells through fluorescence resonance energy transfer
Authors: Li Rong Sheng , Yuan Binfang , Liu Jia Hui , Liu Meng Li , Gao Peng Fei , Li Yuan Fang , Li Ming , Huang Cheng Zhi
Published: October 2017

B and N co-doped graphene quantum dots could act as an effective donor in the process of FRET for visualizing the dynamic invasion of HIV DNA into cells.
Interleukin-12-mediated expression of matrix metalloproteinases in human periodontal ligament fibroblasts involves in NF-κB activation
Authors: Miao Li , Zhan Shujun , Liu Jiyan
Published: October 2017

Interleukin-12 (IL-12) is a proinflammatory cytokine, and its increased level correlates with the severity of periodontitis. However, its role in the pathogenesis of tooth periapical lesions is controversial and has not been completely clarified. The present study aimed to investigate whether IL-12 affects the expression of matrix metalloproteinases (MMPs) and tissue inhibitors of metalloproteinases (TIMPs) in human periodontal ligament fibroblasts (hPDLFs). After treatment with IL-12 for different times, real-time PCR and Western blotting were used to determine the mRNA and protein levels of MMP-1, MMP-2, MMP-3, MMP-9, MMP-13, TIMP-1, and TIMP-2, respectively. ELISA was applied to measure MMPs and TIMPs secretion production. The results indicated that IL-12 significantly increased the mRNA and protein expression levels of MMP-1, MMP-3, and MMP-13, but down-regulated MMP-2 and MMP-9 mRNA and protein expression in the hPDLFs. Furthermore, IL-12 (10 ng/ml) enhanced the secreted protein production of MMP-1, MMP-3, and MMP-13, and conversely lowered MMP-2 and MMP-9 secretion levels. However, IL-12 treatment did not exert a significant effect on the mRNA and protein levels of TIMP-1 and TIMP-2 and their secreted production. Additionally, IL-12 increased the phosphorylated levels of IκBα and nuclear factor-κB P65 (NF-κB P65), and promoted NF-κB P65 subunit nuclear translocation. Pretreatment with NF-κB inhibitor not only attenuated IL-12-induced IκBα and NF-κB P65 phosphorylation and inhibited NF-κB P65 subunit into nucleus, but also antagonized IL-12-mediated MMP-1, MMP-2, MMP-3, MMP-9, and MMP-13 expression in the hPDLFs. These findings indicate that NF-κB-dependent activation is possibly indispensable for IL-12-mediated MMP expression in hPDLFs.
Wnt5a promotes epithelial-to-mesenchymal transition and metastasis in non-small-cell lung cancer
Authors: Wang Biao , Tang Zhen , Gong Huiyuan , Zhu Li , Liu Xuegang
Published: October 2017

A recent study indicated that high Wnt5a expression is associated with poor prognosis in non-small-cell lung cancer (NSCLC) patients; however, the underlying mechanism was not clear yet. Immunohistochemistry and Western blotting were performed to examine the protein expression level in NSCLC tissues and cell lines. The role of Wnt5a in clone formation, invasiveness, migration, and epithelial-to-mesenchymal transition (EMT) of NSCLC cells was studied. Luciferase reporter assay was used to evaluate the Tcf/Lef transcriptional activity. For assessing the effects of Wnt5a on tumor growth and metastasis in vivo, A549 cells transfected with sh-Wnt5a were subcutaneously or orthotopically injected into nude mice. In NSCLC tissues, higher expression levels of Wnt5a and ROR2 were found, β-Catenin was expressed exceptionally, and EMT was prompted. Wnt5a overexpression increased clone formation, migration, and invasion, as well as prompted EMT of NSCLC cell in vitro, whereas Wnt5a knockdown showed the absolutely reversed results. Wnt5a overexpression enhanced the Tcf/Lef transcriptional activity and elevated the nuclear β-catenin level in NSCLC cells, without altering the ROR2 expression. We also demonstrated that si-β-catenin antagonized Wnt5a overexpression nduced EMT and invasiveness. Besides, in vivo experiment showed that sh-Wnt5a significantly increased tumor volume and tumor weight, and prompted EMT in A549 tumor-bearing mice as compared with the control. No metastasis was found in the liver tissue after sh-Wnt5a-transfected cells were orthotopically injected into nude mice as compared with the control. In conclusion, Wnt5a promotes EMT and metastasis in NSCLC, which is involved in the activation of β-catenin-dependent canonical Wnt signaling.
Pivotal neuroinflammatory and therapeutic role of high mobility group box 1 in ischemic stroke
Authors: Richard Seidu A. , Sackey Marian , Su Zhaoliang , Xu Huaxi
Published: October 2017

Stroke is a major cause of mortality and disability worldwide. Stroke is a frequent and severe neurovascular disorder. The main cause of stroke is atherosclerosis, and the most common risk factor for atherosclerosis is hypertension. Therefore, prevention and treatment of stroke are crucial issues in humans. High mobility group box 1 (HMGB1) is non-histone nuclear protein that is currently one of the crucial proinflammatory alarmins in ischemic stroke (IS). It is instantly released from necrotic cells in the ischemic core and activates an early inflammatory response. HMGB1 may signal via its putative receptors, such as receptor for advanced glycation end products (RAGE), toll-like receptors (TLRs) as well as matrix metalloproteinase (MMP) enzymes during IS. These receptors are expressed in brain cells. Additionally, brain-released HMGB1 can be redox modified in the circulation and activate peripheral immune cells. The role of HMGB1 may be more complex. HMGB1 possesses beneficial actions, such as endothelial activation, enhancement of neurite outgrowth, and neuronal survival. HMGB1 may also provide a novel link for brain-immune communication leading to post-stroke immunomodulation. Therefore, HMGB1 is new promising therapeutic intervention aimed at promoting neurovascular repair and remodeling after stroke. In this review, we look at the mechanisms of secretion of HMGB1, the role of receptors, MMP enzymes, hypoglycemia, atherosclerosis, edema, angiogenesis as well as neuroimmunological reactions and post-ischemic brain recovery in IS. We also outline therapeutic roles of HMGB1 in IS.
Natural killer cells mediate pathophysiology in response to reduced uterine perfusion pressure
Authors: Elfarra Jamil , Amaral Lorena M. , McCalmon Maggie , Scott Jeremy D. , Cunningham Mark W. , Gnam Ashley , Ibrahim Tarek , LaMarca Babbette , Cornelius Denise C.
Published: October 2017

Preeclampsia is associated with hypertension, small-for-gestational-age babies, and increased cytolytic natural killer (NK) cells. The specific role of cytolytic NK cells in the pathophysiology of preeclampsia has not been clearly defined. We hypothesized that Reduced Uterine Perfusion Pressure (RUPP) stimulates proliferation and cytolytic activation of NK cells, and that reducing NK cells in RUPP would prevent hypertension, intrauterine growth restriction, and inflammation in response to placental ischemia. RUPP was induced on gestation day (GD) 14 in pregnant rats. NK cells were depleted by i.p. administration of anti-asialo GM1 antibody on GDs 15 and 17. Placental and circulating NK cells were quantified via flow cytometry, mean arterial pressure (MAP), fetal weights, and cytokines were measured on GD 19. Total placental NK cells were 7.4 ± 2% of gated cells in normal pregnant (NP; n=10) and 16.5 ± 3% of gated cells in RUPP (n=10) rats. Furthermore, cytolytic placental NK cells also increased in RUPP. Depletion of NK cells in RUPP (RUPP + anti-ASGM1) significantly improved MAP and fetal weights. MAP was 108 ± 2 mmHg in NP, 125 ± 2 mmHg in RUPP, and 112 ± 2 mmHg in RUPP + anti-ASGM1 (n=12). Fetal weight was 2.32 ± 0.05 in NP, 1.8 ± 0.04g in RUPP, and increased to 2.0 ± 0.04g in RUPP + anti-ASGM1. Placental interferon-γ (IFN-γ) was 40.4 ± 5.2 pg/mg in NP, 72.17 ± 3.2 pg/mg in RUPP, and 44.0 ± 6.5 pg/mg in RUPP + anti-ASGM1 (P<0.05). Placental tumor necrosis factor-α (TNF-α) was 17.9 ± 1.7 pg/mg in NP, 23.9 ± 2.2 pg/mg in RUPP, and 12.9 ± 2.3 pg/mg in RUPP + anti-ASGM1 (P<0.05). Depletion of NK cells significantly lowered MAP, intrauterine growth restriction, and inflammation in RUPP rats indicating that cytolytic NK cells are important in preeclampsia pathophysiology.
Dual IM‐based ILC scheme for linear discrete‐time systems with iteration‐varying reference
Authors: Zhu Qiao , Xu Jian‐Xin
Published: October 2017

A novel iterative learning control (ILC) scheme is proposed to improve the convergence rate of ILC by ensuring the convergence in both the time and iteration domains simultaneously. First, an iteration‐varying reference is generated by a high‐order IM (HOIM) along the iteration axis, and is approximated by an HOIM along the time axis. Then, the HOIM‐based repetitive control (RC) and ILC design methods are introduced, which can update the input along the time and iteration axes, respectively. Motivated by the separately tracking abilities of the HOIM‐based RC and ILC in the time and iteration domains, a new ILC scheme is proposed by incorporating both the time‐domain and iteration‐domain HOIMs of the reference. The new ILC scheme is the combination of the HOIM‐based RC and ILC, which can update the input along both the time and iteration axes. The new ILC scheme consists of two loops: (i) the HOIM‐based ILC loop can learn the control input from previous iterations and (ii) the HOIM‐based RC loop can learn the control input from previous times at the current iteration. Moreover, the new ILC scheme is established on a dual‐HOIM (DHOIM) that is the assembly of the two HOIMs of the reference. In consequence, the new ILC scheme is named as DHOIM‐based repetitive ILC (RILC). On rthe basis of the two‐dimensional theory, a DHOIM‐based RILC design criterion is presented. Meanwhile, it is shown that the convergence rate of the proposed DHOIM‐based RILC scheme outperforms that of traditional ILC schemes. Finally, a microscale robotic deposition system is given to illustrate the efficiency of the proposed RILC scheme.
Eigenvalue/eigenvector‐based serial decomposition of the polarimetric synthetic aperture radar coherency matrix
Authors: Zhu Feiya , Zhang Yunhua , Li Dong
Published: October 2017

Information loss and proliferation of parameters (PoP) in polarimetric synthetic aperture radar (PolSAR) eigenvalue/eigenvector‐based target decomposition had not been well treated until Paladini et al. recently devised a lossless and sufficient decomposition of the coherency matrix under circular polarisation basis, and a classification scheme based on the decomposed parameters was also proposed to validate the decomposed parameters. Inspired by the Paladini incoherent target decomposition, a new lossless and sufficient eigenvalue/eigenvector‐based decomposition of the coherency matrix under Pauli basis is proposed. Compared to the coherency matrix under circular basis, the coherency matrix under Pauli basis is more frequently used because it is more convenient for interpreting the polarimetric scattering mechanism. The proposed decomposition not only deals with these two problems (information loss and PoP) well but also avoids the possible ambiguity of the α angle of the Paladini decomposition. In addition, both the two decompositions are serial or multiplicative decomposition, while other common target decompositions are parallel or additive decompositions. A further modified fine classification scheme is carried out to validate the decomposed parameters. Real PolSAR data are processed to validate the proposed decomposition.
Enhancement of photocatalytic activity for fold‐like ZnO via hybridisation with graphene
Authors: Kong Xia , Hu Yawei , Pan Wei
Published: October 2017

Fold‐like ZnO nanoparticles were prepared by hydrothermal method, and followed by hybridisation with graphene to form graphene/ZnO composite. Photocatalytic properties of prepared samples were investigated by degrading methylene blue solution. It was found that the photocatalytic activity of ZnO has been much enhanced by hybridisation with graphene under either ultraviolet or visible irradiation. After four recycles of photocatalytic experiments, graphene/ZnO photocatalyst has not exhibited any great loss in photocatalytic activity. According to the photo‐electrochemical experimental results, the possible mechanism of the enhanced photocatalytic activity could be attributed to the increased adsorption ability, the effective separation of electron–hole pairs and the excellent electron transport characteristics of graphene. Thus, this new and highly effective graphene/ZnO composite could be a perfect candidate in the field of photocatalysis, which provides a new idea for the construction of other photocatalysts based on graphene and semiconductor.
Enantioselective and Diastereoselective Conjugate Radical Additions to α-Arylidene Ketones and Lactones
Authors: Zhao Changjia , Sibi Mukund
Published: October 2017

A highly stereoselective conjugate radical addition to arylidene ketones and lactones has been developed. The conjugate radical additions using chiral salen Lewis acids proceeds with up to 99:1 dr and 87% ee in good to excellent chemical yields.
An Expeditious, Green and Protecting-Group-Free Synthesis of a Potent Secondary Metabolite Calebin-A and Its Analogues
Authors: Majeed Anju , Nagabhushanam Kalyanam , Majeed Muhammed , Thomas Samuel , Thajuddin Nooruddin
Published: October 2017

The synthesis of Calebin-A (10a) and analogues (10b–d), which are minor but pharmacologically active components (<0.01% of the oleoresin) of curcuma longa, is described. This flexible synthesis is achieved under near neutral conditions in water/solvent biphasic medium at room temperature without involving any protecting groups.
Erfahrungen außerklinisch invasiv und nicht invasiv beatmeter Menschen – eine systematische Literaturrecherche qualitativer Forschungen
Authors: Nelißen V. , Metzing S. , Schnepp W.
Published: October 2017

Ziel der Studie Menschen können nach einem Lungenversagen oder aufgrund einer neurodegenerativen Erkrankung außerklinisch beatmet werden. Dies kann in verschiedenen Wohnformen erfolgen. Der vorliegende Artikel geht der Frage nach, welche Erfahrungen außerklinisch invasiv beatmete Menschen machten und wie sie ihr nun neues Leben gestalten.

Methodik Aufgrund einer systematischen Literaturrecherche wurden qualitative Studien analysiert, die die soziale Wirklichkeit außerklinisch invasiv und nicht invasiv beatmeter Menschen abbilden.

Ergebnisse Es konnten elf internationale Studien mit einem qualitativen Forschungsdesign identifiziert werden. Studien, die die Erfahrungen invasiv beatmeter Menschen in Deutschland untersuchen, fehlen bislang noch. Die Analyse führte zu den Themenfeldern: Erleben des Beatmungsbeginns, Leben mit der Beatmung, Sicherheit, Familienleben, Stigmatisierung und ein Leben in Abhängigkeit, jedoch selbstbestimmt.

Schlussfolgerung Menschen, die außerklinisch invasiv oder nicht invasiv beatmet werden müssen, fällt es schwer, sich für die Beatmung und den richtigen Zeitpunkt des Beginns der Beatmung zu entscheiden. Mit der Beatmung verbinden sie dann wieder ein positives Lebensgefühl. Um ein selbstbestimmtes und aktives Leben den Menschen auch mit einer invasiven Beatmung zu ermöglichen, ist es für Gesundheitsdienstleister wichtig, die Bedürfnisse beatmeter Menschen zu kennen und sich individuell darauf einzustellen.
Medizinische Aspekte bei Lawinenunfällen – ein Update
Authors: Maeder Monika , Rauch Simon , Strapazzon Giacomo , Brugger Hermann
Published: October 2017

Lawinenunfälle haben eine durchschnittliche Mortalität von 25 %. Vier Faktoren sind ausschlaggebend für das Überleben der Opfer: Ausmaß und Dauer der Verschüttung, ein offener Atemweg und die Schwere der erlittenen Verletzungen. Dieser Artikel liefert eine Übersicht über pathophysiologische Aspekte der Lawinenverschüttung sowie die aktuellen Empfehlungen für die präklinische und innerklinische Behandlung von Lawinenopfern. Das European Resuscitation Council ERC hat klare und bindende Empfehlungen für die medizinische Versorgung herausgegeben. ECLS (Extracorporeal Life Support), das heißt die Behandlung von Lawinenopfern mittels aktiv-invasiven Aufwärmmethoden, ist indiziert, wenn die Verschüttungsdauer mehr als 60 Minuten, die Kerntemperatur < 30°, das Kalium < 8mmol/l ist und ein offener Atemweg vorhanden war. Zusätzlich haben die Schwere der Verletzungen und eine gut funktionierende Rettungskette einen gewichtigen Einfluss auf das Überleben der Opfer. Eine Lawinencheckliste wurde entwickelt, um die Entscheidungsfindung prähospital zu vereinfachen und die Übergabe an die klinisch tätigen Teams zu optimieren.
Differenzialdiagnose bei mediastinaler und hilärer Lymphadenopathie mit Fokus auf berufsbedingte Krankheitsbilder
Authors: Lux H. , Cavalcante L. , Baur X.
Published: October 2017

Hiläre und mediastinale Lymphadenopathie stellen nicht selten eine klinisch-diagnostische Herausforderung dar. Diese systematische Darstellung relevanter Pathologien, fokussiert auf berufsbedingte Krankheitsbilder, soll die Differenzialdiagnostik erleichtern.

Vergleichend werden u. a. Befunde der Tuberkulose, der chronischen Berylliose, der Sarkoidose, des Lungenkrebses, des malignen Lymphoms, der Epstein-Barr-Virusinfektion und der Histoplasmose gegenübergestellt.

Anamnese, Bildgebung und Labortests geben wichtige diagnostische Hinweise, aber auch invasive Methoden zum Ausschluss und Nachweis von Malignität, Infektion oder autoimmuner Genese können indiziert sein.
The Influence of BIS Monitoring on Sedative Dose in Pediatric Patients Undergoing Open Muscle Biopsies – a Randomized Controlled Trial
Authors: Tschiedel Eva , Müller Oliver , Marina Adela , Felderhoff-Müser Ursula , Dohna-Schwake Christian
Published: October 2017

Background The use of Propofol and Remifentanil for analgosedation in children is common and safe. For sedation monitoring clinical scores as Comfort Score (CS) as well as bispectral index (BIS) are frequently applied. The impact of BIS for sedation monitoring in pediatric patients is still under debate. This prospective study aims to investigate whether dual sedation monitoring of CS and BIS compared with monitoring of CS alone during muscle biopsies in children can reduce sedative doses, reduce awakening time and prevent complications.

Methods 50 pediatric patients requiring sedation for open muscle biopsy were prospectively enrolled. Analgosedation was performed with remifentanil and propofol. Patients were randomly assigned to 2 groups: In 25 patients, sedation was monitored using CS alone, and in 25 patients CS and BIS monitoring were simultaneously applied. The primary outcome was the propofol dose applied during muscle biopsy. Secondary outcome parameters were recovery time and the frequency of complications.

Results The median CS during the intervention in both groups was equal (11, P=1.000). The median BIS in group 2 was 59. No complications occurred in either group. There was no difference in propofol dose in either group (8.4 vs. 7.2 mg/kg/h; P=0.58) and no difference in the duration until eye opening (9 vs. 11 min; P=0.081).

Conclusion For children undergoing minor surgical procedures under analgosedation, BIS monitoring does not affect the sedative dose, the time until eye opening or the frequency of complications.
Ingesting A Sports Drink Enhances Simulated Ice Hockey Performance While Reducing Perceived Effort
Authors: Palmer Matthew , Heigenhauser George , Duong MyLinh , Spriet Lawrence
Published: October 2017

This study determined whether ingesting a carbohydrate-electrolyte solution (CES) vs. progressive dehydration affected skeletal muscle glycogen use and performance in ice hockey players during simulated ice hockey exercise comprised of 3 active “periods”. Seven males (21.3±0.3 years, 184.7±1.2 cm, 84.2±3.9 kg, and 49.6±1.8 mL·kg−1·min−1) performed a hockey-specific protocol on two occasions and either dehydrated progressively (NF), or stayed well-hydrated by ingesting a CES. Muscle biopsies were taken at rest, before the 3rd period (P3), and after the final sprint in the protocol. Compared to dehydration in the NF trial (−1.8% BM), CES ingestion enhanced voluntary performance (151.0±8.0 vs. 144.1±8.7 kJ) and glycogen use (177.5±31.1 vs. 103.5±16.2 mmol·kg dm−1), and reduced perceived exertion (16±1 vs. 18±1) in P3. Mean core temperature was reduced by CES ingestion throughout the protocol (38.0±0.2 vs. 38.1±0.1°C). These results suggest that compared to progressive dehydration, staying hydrated by ingesting a CES helps preserve performance, while reducing thermal and perceptual strains, in P3 of cycle-based simulation of ice hockey exercise. These benefits are observed despite greater glycogen use in P3 with CES ingestion.
Point-to-set dynamic length scale in binary Lennard-Jones glass-formers
Authors: Mei Baicheng , Wang Zhenhua , Lu Yuyuan , Li Hongfei , An Lijia
Published: October 2017

Our recent molecular dynamics simulation results of binary particle glass-former systems demonstrated that the non-monotonic temperature T-dependence of the point-to-set dynamic length scale ξcdyn in harmonic (HM) systems is not an intrinsic property of bulk liquids but originates from wall effects. We would expect our results to apply equally to other simple models, such as Lennard-Jones (LJ) systems. However, Hocky et al. presented a monotonic T-dependent ξcdyn in a LJ system. Therefore, the present work employs molecular dynamics simulations to investigate the T-dependent behavior of ξcdyn in the LJ system employed by Hocky et al. to clarify our expectation. Results employing a geometry size d that is somewhat smaller than that employed by Hocky et al. reveal that a non-monotonic behavior exists in the LJ system. By varying the value of d, we demonstrate that the formation of a peak in ξcdyn with respect to T in the LJ system is the natural result of wall effects. More importantly, a new non-monotonic behavior is observed, where the temperature at which the ratio of the characteristic time required for the overlap profile of the system to decay to a given value for a point near the wall to the corresponding characteristic time at a point in the center attains a maximum is in good agreement with the temperature Tmax−c at which ξcdyn attains a maximum value, indicating that the non-monotonic behavior of ξcdyn with respect to T is a natural property of liquids in a sandwiched geometry. Furthermore, we find that, contrary to HM systems, where the values of Tmax−c obtained for all values of d considered were greater than the mode-coupling temperature Tc, the value of Tmax−c obtained for LJ systems can be either greater than, equal to, or less than Tc because an HM system has a stronger finite-size effect than that in a LJ system, indirectly implying that the conclusion derived from random first-order transition theory that a dramatic change occurs near Tc bears no necessary relationship with the non-monotonic evolution of ξcdyn with respect to T.
Carrier transport in layered nanolaminated carbides
Authors: Konar Aniruddha , Pandey Rajan K. , Ethirajan Tamilmani
Published: October 2017

This paper summarizes the ab-initio electronic and phonon band structures and the temperature-dependent carrier transport in layered Ti2AlC. It is found that the cylindrical Fermi surface is the origin of the anisotropic carrier effective mass (infinite effective mass along the c axis), which leads to a strong anisotropic (insulator along the c axis and metallic along the layer) carrier transport in these films. Using electronic and phonon band structure calculations, we have developed an analytical model for the carrier-phonon interaction and the in-plane carrier conductivity originating from the strong inter-valley (s → d) scattering in Ti2AlC. The density functional theory is used to calculate the average deformation potential corresponding to the acoustic phonon vibrations. The calculated deformation potential is in good agreement with the extracted deformation potential from the transport data available in the literature. The extracted deformation potential will be useful for predicting the transport quantities of these metals at elevated temperatures.
Structural and compositional changes in single wall carbon nanotube ensemble upon exposure to microwave plasma
Authors: Roy Soumyendu , Bajpai Reeti , Soin Navneet , Sinha Roy Susanta , McLaughlin James A. , Misra D. S.
Published: October 2017

Microwave plasma treatment of single wall carbon nanotube (SWNT) films called bucky papers (BPs) resulted in changes in the relative proportion of different chiralities of SWNTs present in the BP and the production of vertical microstructures on the surface of BP. The plasma was created using H2 gas mixed with Ar or CH4, at a temperature of 900 °C and a pressure of 70 Torr. Radial breathing mode spectra of the BPs revealed that the preferential sputtering by plasma is not with respect to the diameter or the metallic nature of SWNTs. We propose that the lengths of SWNTs influence how they interact with plasma. Longer tubes will have higher dielectric constants and hence will be polarized more strongly by the electric field of the plasma sheath. This in turn results in greater ion bombardment and sputtering. Finite element method was used to find the strengths of the induced electric fields on model SWNT surfaces. Microscopy, Raman, and X-ray photoelectron spectroscopy were used to study the effect of plasma on the crystallinity of the surviving SWNTs. Structural integrity of SWNTs was preserved after the plasma treatment.
Secondary electron emission characteristics of nanostructured silver surfaces
Authors: Wang Dan , He Yongning , Ye Ming , Peng Wenbo , Cui Wanzhao
Published: October 2017

Multipactor induced by secondary electron emission (SEE) is a potential risk for many high-power systems. It is of great importance to suppress the total electron emission yield (TEEY) to mitigate the detrimental effect. Metal black has been reported as effective TEEY suppressor, but the theoretical model for describing its SEE characteristics is still scarce. In this work, we propose a periodic nanostructure model, with each unit composed of a combination of a top hemispherical nanograin and a fractal rectangular groove-like gap, to describe the silver black nanostructure. Using this model, we investigate the SEE characteristics of the silver black nanostructure theoretically. Simulation results indicate that the groove-like gaps in the nanostructure suppress the TEEY, while the top hemispherical nanograins enhance it; and the suppression on the true secondary electron yield is much stronger than that on the back-scattered electron yield (BSEY). In addition, we observe two interesting phenomena: first, the nanostructure enhances the BSEY even if it suppresses the TEEY when the proportion of top nanograins reaches 30%; second, the suppression on TEEY of the nanostructure becomes weak at relatively high primary electron energy. To verify the simulation results, we fabricate several silver nanostructures by thermal evaporation with gas pressure varied from 40 to 70 Pa. Measurement results indicate that all the fabricated nanostructures can suppress TEEY to some degree; and the more top hemispherical nanograins the nanostructure possesses, the higher TEEY revealed. For the measured SEE characteristics of the nanostructures fabricated at 40 and 45 Pa, we observe a higher BSEY than that of the flat surface. These experimental results qualitatively verify the simulated estimations. This work is of significance to comprehend SEE characteristics in related applications such as multipactor suppression.
Amorphous chalcogenides as random octahedrally bonded solids: I. Implications for the first sharp diffraction peak, photodarkening, and Boson peak
Authors: Lukyanov Alexey , Lubchenko Vassiliy
Published: October 2017

We develop a computationally efficient algorithm for generating high-quality structures for amorphous materials exhibiting distorted octahedral coordination. The computationally costly step of equilibrating the simulated melt is relegated to a much more efficient procedure, viz., generation of a random close-packed structure, which is subsequently used to generate parent structures for octahedrally bonded amorphous solids. The sites of the so-obtained lattice are populated by atoms and vacancies according to the desired stoichiometry while allowing one to control the number of homo-nuclear and hetero-nuclear bonds and, hence, effects of the mixing entropy. The resulting parent structure is geometrically optimized using quantum-chemical force fields; by varying the extent of geometric optimization of the parent structure, one can partially control the degree of octahedrality in local coordination and the strength of secondary bonding. The present methodology is applied to the archetypal chalcogenide alloys AsxSe1−x. We find that local coordination in these alloys interpolates between octahedral and tetrahedral bonding but in a non-obvious way; it exhibits bonding motifs that are not characteristic of either extreme. We consistently recover the first sharp diffraction peak (FSDP) in our structures and argue that the corresponding mid-range order stems from the charge density wave formed by regions housing covalent and weak, secondary interactions. The number of secondary interactions is determined by a delicate interplay between octahedrality and tetrahedrality in the covalent bonding; many of these interactions are homonuclear. The present results are consistent with the experimentally observed dependence of the FSDP on arsenic content, pressure, and temperature and its correlation with photodarkening and the Boson peak. They also suggest that the position of the FSDP can be used to infer the effective particle size relevant for the configurational equilibration in covalently bonded glassy liquids, where the identification of the effective rigid molecular unit is ambiguous.
Late-time growth rate, mixing, and anisotropy in the multimode narrowband Richtmyer–Meshkov instability: The θ-group collaboration
Authors: Thornber B. , Griffond J. , Poujade O. , Attal N. , Varshochi H. , Bigdelou P. , Ramaprabhu P. , Olson B. , Greenough J. , Zhou Y. , Schilling O. , Garside K. A. , Williams R. J. R. , Batha C. A. , Kuchugov P. A. , Ladonkina M. E. , Tishkin V. F. , Zmitrenko N. V. , Rozanov V. B. , Youngs D. L.
Published: October 2017

Turbulent Richtmyer–Meshkov instability (RMI) is investigated through a series of high resolution three-dimensional simulations of two initial conditions with eight independent codes. The simulations are initialised with a narrowband perturbation such that instability growth is due to non-linear coupling/backscatter from the energetic modes, thus generating the lowest expected growth rate from a pure RMI. By independently assessing the results from each algorithm and computing ensemble averages of multiple algorithms, the results allow a quantification of key flow properties as well as the uncertainty due to differing numerical approaches. A new analytical model predicting the initial layer growth for a multimode narrowband perturbation is presented, along with two models for the linear and non-linear regimes combined. Overall, the growth rate exponent is determined as θ=0.292±0.009, in good agreement with prior studies; however, the exponent is decaying slowly in time. Also, θ is shown to be relatively insensitive to the choice of mixing layer width measurements. The asymptotic integral molecular mixing measures Θ=0.792±0.014, Ξ=0.800±0.014, and Ψ=0.782±0.013 are lower than some experimental measurements but within the range of prior numerical studies. The flow field is shown to be persistently anisotropic for all algorithms, at the latest time having between 49% and 66% higher kinetic energy in the shock parallel direction compared to perpendicular and does not show any return to isotropy. The plane averaged volume fraction profiles at different time instants collapse reasonably well when scaled by the integral width, implying that the layer can be described by a single length scale and thus a single θ. Quantitative data given for both ensemble averages and individual algorithms provide useful benchmark results for future research.
Influence of incoherent twin boundaries on the electrical properties of β-Ga2O3 layers homoepitaxially grown by metal-organic vapor phase epitaxy
Authors: Fiedler A. , Schewski R. , Baldini M. , Galazka Z. , Wagner G. , Albrecht M. , Irmscher K.
Published: October 2017

We present a quantitative model that addresses the influence of incoherent twin boundaries on the electrical properties in β-Ga2O3. This model can explain the mobility collapse below a threshold electron concentration of 1 × 1018 cm−3 as well as partly the low doping efficiency in β-Ga2O3 layers grown homoepitaxially by metal-organic vapor phase epitaxy on (100) substrates of only slight off-orientation. A structural analysis by transmission electron microscopy (TEM) reveals a high density of twin lamellae in these layers. In contrast to the coherent twin boundaries parallel to the (100) plane, the lateral incoherent twin boundaries exhibit one dangling bond per unit cell that acts as an acceptor-like electron trap. Since the twin lamellae are thin, we consider the incoherent twin boundaries to be line defects with a density of 1011–1012 cm−2 as determined by TEM. We estimate the influence of the incoherent twin boundaries on the electrical transport properties by adapting Read's model of charged dislocations. Our calculations quantitatively confirm that the mobility reduction and collapse as well as partly the compensation are due to the presence of twin lamellae.
A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. II. Backbone-local potentials of coarse-grained O1→4-bonded polyglucose chains
Authors: Lubecka Emilia A. , Liwo Adam
Published: October 2017

Based on the theory of the construction of coarse-grained force fields for polymer chains described in our recent work [A. K. Sieradzan et al., J. Chem. Phys. 146, 124106 (2017)], in this work effective coarse-grained potentials, to be used in the SUGRES-1P model of polysaccharides that is being developed in our laboratory, have been determined for the O⋯O⋯O virtual-bond angles (θ) and for the dihedral angles for rotation about the O⋯O virtual bonds (γ) of 1 → 4-linked glucosyl polysaccharides, for all possible combinations of [α,β]-[d,l]-glucose. The potentials of mean force corresponding to the virtual-bond angles and the virtual-bond dihedral angles were calculated from the free-energy surfaces of [α,β]-[d,l]-glucose pairs, determined by umbrella-sampling molecular-dynamics simulations with the AMBER12 force field, or combinations of the surfaces of two pairs sharing the overlapping residue, respectively, by integrating the respective Boltzmann factor over the dihedral angles λ for the rotation of the sugar units about the O⋯O virtual bonds. Analytical expressions were subsequently fitted to the potentials of mean force. The virtual-bond-torsional potentials depend on both virtual-bond-dihedral angles and virtual-bond angles. The virtual-bond-angle potentials contain a single minimum at about θ=140° for all pairs except β-d−[α,β]-l-glucose, where the global minimum is shifted to θ=150° and a secondary minimum appears at θ=90°. The torsional potentials favor small negative γ angles for the α-d-glucose and extended negative angles γ for the β-d-glucose chains, as observed in the experimental structures of starch and cellulose, respectively. It was also demonstrated that the approximate expression derived based on Kubo’s cluster-cumulant theory, whose coefficients depend on the identity of the disugar units comprising a trisugar unit that defines a torsional potential, fits simultaneously all torsional potentials very well, thus reducing the number of parameters significantly.
Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT
Authors: Selli Daniele , Fazio Gianluca , Di Valentin Cristiana
Published: October 2017

TiO2 nanoparticles (NPs) are nowadays considered fundamental building blocks for many technological applications. Morphology is found to play a key role with spherical NPs presenting higher binding properties and chemical activity. From the experimental point of view, the characterization of these nano-objects is extremely complex, opening a large room for computational investigations. In this work, TiO2 spherical NPs of different sizes (from 300 to 4000 atoms) have been studied with a two-scale computational approach. Global optimization to obtain stable and equilibrated nanospheres was performed with a self-consistent charge density functional tight-binding (SCC-DFTB) simulated annealing process, causing a considerable atomic rearrangement within the nanospheres. Those SCC-DFTB relaxed structures have been then optimized at the DFT(B3LYP) level of theory. We present a systematic and comparative SCC-DFTB vs DFT(B3LYP) study of the structural properties, with particular emphasis on the surface-to-bulk sites ratio, coordination distribution of surface sites, and surface energy. From the electronic point of view, we compare HOMO–LUMO and Kohn-Sham gaps, total and projected density of states. Overall, the comparisons between DFTB and hybrid density functional theory show that DFTB provides a rather accurate geometrical and electronic description of these nanospheres of realistic size (up to a diameter of 4.4 nm) at an extremely reduced computational cost. This opens for new challenges in simulations of very large systems and more extended molecular dynamics.
Thermal quenching of the yellow luminescence in GaN
Authors: Reshchikov M. A. , Albarakati N. M. , Monavarian M. , Avrutin V. , Morkoç H.
Published: October 2017

We observed varying thermal quenching behavior of the yellow luminescence band near 2.2 eV in different GaN samples. In spite of the different behavior, the yellow band in all the samples is caused by the same defect—the YL1 center. In conductive n-type GaN, the YL1 band quenches with exponential law, and the Arrhenius plot reveals an ionization energy of ∼0.9 eV for the YL1 center. In semi-insulating GaN, an abrupt and tunable quenching of the YL1 band is observed, where the apparent activation energy in the Arrhenius plot is not related to the ionization energy of the defect. In this case, the ionization energy can be found by analyzing the shift of the characteristic temperature of PL quenching with excitation intensity. We conclude that only one defect, namely, the YL1 center, is responsible for the yellow band in undoped and doped GaN samples grown by different techniques.
Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities
Authors: Yang Yang , Brorsen Kurt R. , Culpitt Tanner , Pak Michael V. , Hammes-Schiffer Sharon
Published: October 2017

Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation (epc) functionals that produce even qualitatively accurate proton densities. Herein an electron-proton correlation functional, epc17, is derived analogously to the Colle-Salvetti formalism for electron correlation and is implemented within the nuclear-electronic orbital (NEO) framework. The NEO-DFT/epc17 method produces accurate proton densities efficiently and is promising for diverse applications.