bluuebunny/crossref_metadata_2025 huggingface dataset:
Perovskites fabricated on textured silicon surfaces for tandem solar cells
Authors: Lee Sang-Won , Bae Soohyun , Hwang Jae-Keun , Lee Wonkyu , Lee Solhee , Hyun Ji Yeon , Cho Kyungjin , Kim Seongtak , Heinz Friedemann D. , Bin Choi Sung , Choi Dongjin , Kang Dongkyun , Yang Jeewoong , Jeong Sujeong , Park Se Jin , Schubert Martin C. , Glunz Stefan , Kim Won Mok , Kang Yoonmook , Lee Hae-Seok , Kim Donghwan
Published: March 2020

The silicon surface texture significantly affects the current density and efficiency of perovskite/silicon tandem solar cells. However, only a few studies have explored fabricating perovskite on textured silicon and the effect of texture on perovskite films because of the limitations of solution processes. Here we produce conformal perovskite on textured silicon with a dry two-step conversion process that incorporates lead oxide sputtering and direct contact with methyl ammonium iodide. To separately analyze the influence of each texture structure on perovskite films, patterned texture, high-resolution photoluminescence (μ-PL), and light beam-induced current (μ-LBIC), 3D mapping is used. This work elucidates conformal perovskite on textured surfaces and shows the effects of textured silicon on the perovskite layers with high-resolution 3D mapping. This approach can potentially be applied to any type of layer on any type of substrate.
Cyanine dye mediated mitochondrial targeting enhances the anti-cancer activity of small-molecule cargoes
Authors: Nödling Alexander R. , Mills Emily M. , Li Xuefei , Cardella Davide , Sayers Edward J. , Wu Shih-Hsiung , Jones Arwyn T. , Luk Louis Y. P. , Tsai Yu-Hsuan
Published: March 2020

Conjugation of small molecules to a simple cyanine dye can lead to organelle-specific delivery.
One-dimensional co-crystallized coordination polymers showing reversible mechanochromic luminescence: cation–anion interaction directed rapid self-recovery
Authors: Yang Yongsheng , Fang Xiaoyu , Zhao Si-Si , Bai Fengyang , Zhao Zhen , Wang Ke-Zhi , Yan Dongpeng
Published: March 2020

A one-dimensional co-crystallized coordination polymer exhibits mechanochromic luminescence, which can be recovered through rapid solvent treatment or a self-recovery process.
Identifying reaction pathways in phase spaceviaasymptotic trajectories
Authors: Nagahata Yutaka , Borondo F. , Benito R. M. , Hernandez Rigoberto
Published: March 2020

The asymptotic trajectories indicate the edge of the reaction pathway.
Molecular mechanisms of selenium-biofortified soybean protein and polyphenol conjugates in protecting mouse skin damaged by UV-B
Authors: Zhang Xing , He Hui , Hou Tao
Published: March 2020

A new selenium-biofortified protein and polyphenol conjugate with high antioxidant activity and stability for the treatment of photooxidation-related diseases.
Applications of the microphysiology systems database for experimental ADME-Tox and disease models
Authors: Schurdak Mark , Vernetti Lawrence , Bergenthal Luke , Wolter Quinn K. , Shun Tong Ying , Karcher Sandra , Taylor D. Lansing , Gough Albert
Published: March 2020

The Microphysiology Systems Database (MPS) is a critical tool for the design, management, analysis, and sharing of MPS study data.
Heterogeneous activation of persulfate for the degradation of bisphenol A with Ni2SnO4–RGO
Authors: Jiang Ling , Xu Xiangyang , Yuan Jingjing , Zuo Yuanjie , Tao Yingrui , Yao Dachuan , He Guangyu , Chen Haiqun
Published: March 2020

The possible reaction mechanism of the activation of persulfate by Ni2SnO4–RGO for the degradation of BPA.
Unravelling the kinetics and molecular mechanism of the degenerate Cope rearrangement of bullvalene
Authors: Khojandi Mahya , Seif Ahmad , Zahedi Ehsan , Domingo Luis R. , Karimkhani Mehrnoosh
Published: March 2020

The kinetics and molecular mechanism of the gas phase degenerate Cope rearrangement (DCR) of bullvalene have been investigated by applying quantum mechanical calculations.
A combined experimental and theoretical study of the thermal decomposition mechanism and kinetics of ammonium dinitramide (ADN)
Authors: Wang Kuan , Xue Bing , Chen Jian-Gang , He Zhen-Hong , Ji Yueping , Wang Bozhou , Lu Jian , Liu Zhong-Wen , Liu Zhao-Tie
Published: March 2020

An overall decomposition mechanism of ammonium dinitramide was systematically investigated via DFT calculations and thermogravimetry-Fourier transform infrared-mass spectrometer (TG-FTIR-MS) techniques.
Blue-emitting and self-assembled thinner perovskite CsPbBr3 nanoplates: synthesis and formation mechanism
Authors: Xiao Xiaolin , Li Ye , Xie Rong-Jun
Published: March 2020

Low dimensional semiconductor nanomaterials show great promise for a variety of applications due to their size-dependent and excellent optoelectronic properties.
Peptide precursors that acquire denatured collagen-hybridizing ability by O-to-N acyl migration at physiological pH
Authors: Kanai Sayaka , Machida Koshi , Masuda Ryo , Koide Takaki
Published: March 2020

Collagen-like peptides containing Gly-Ser O-acyl isopeptide units without self-assembling propensity serve as precursors for collagen-detecting agents.
Incorporating Ni-MOF structure with polypyrrole: enhanced capacitive behavior as electrode material for supercapacitor
Authors: Wang Baoling , Li Wei , Liu Zhelin , Duan Yujie , Zhao Bo , Wang Yin , Liu Jinghai
Published: March 2020

PPy is incorporated with a Ni-MOF sheet to achieve a significant enhancement of electro-capacitive performance for supercapacitor application.
A novel 2D perovskite as surface “patches” for efficient flexible perovskite solar cells
Authors: Yangi Longkai , Li Yiwen , Pei Yaxi , Wang Jiaqin , Lin Hong , Li Xin
Published: March 2020

High-efficiency flexible perovskite solar cells based on a novel mixed-cation 2D perovskite passivating FA-based perovskite absorber.
In situ oxidation transformation of trimetallic selenide to amorphous FeCo-oxyhydroxide by self-sacrificing MoSe2 for efficient water oxidation
Authors: Tang Yu-Jia , Wang Yu , Zhou Kun
Published: March 2020

A MoSe2-containing trimetallic selenide is synthesized and in situ converted to an amorphous FeCo-oxyhydroxide during the oxygen evolution reaction, while MoSe2 is self-sacrificially dissolved, leaving considerable space to increase a high exposure of FeCo-oxyhydroxide species to the electrolyte.
Improving the properties of 2D titanium carbide films by thermal treatment
Authors: Tang Hao , Yang Yina , Wang Ranran , Sun Jing
Published: March 2020

A two-stage thermal treatment process at low temperature (300 °C) has been proposed to improve the conductivity, environmental stability and flexibility of the Ti3C2Txfilm simultaneously.
Versatile additively manufactured (3D printed) wall-jet flow cell for high performance liquid chromatography-amperometric analysis: application to the detection and quantification of new psychoactive substances (NBOMes)
Authors: Elbardisy Hadil M. , Richter Eduardo M. , Crapnell Robert D. , Down Michael P. , Gough Peter G. , Belal Tarek S. , Talaat Wael , Daabees Hoda G. , Banks Craig E.
Published: March 2020

Additive manufacturing is an emerging technology of vast applicability, receiving significant interest in a plethora of industrial and research domains as it allows the translation of designs produced via computer software, into 3D printed objects.
Single-step self-assembly to uniform fiber-like core-crystalline block copolymer micelles
Authors: Song Shaofei , Zhou Hang , Hicks Garion , Rastogi Chandresh Kumar , Yu Qing , Manners Ian , Winnik Mitchell A.
Published: March 2020

Accessing uniform fiber-like micelles by single-step crystallization-driven co-self-assembly of a block copolymer with a trace of homopolymer.
Solvent-driven migration of highly polar monomers into hydrophobic PDMS produces a thick graft layer via subsurface initiated ATRP for efficient antibiofouling
Authors: Yu Xin , Yang Yang , Yang Wufang , Wang Xungai , Liu Xin , Zhou Feng , Zhao Yan
Published: March 2020

Organic solvents that possess affinity towards both polar monomers and hydrophobic PDMS play a “driving” role in the diffusion of polar monomers into the subsurface of the PDMS substrate.
Live cell fluorescent stain of bacterial curli and biofilm through supramolecular recognition between bromophenol blue and CsgA
Authors: Zhang Lixia , Li Zhenhua , Chen Zhijun
Published: March 2020

A curli fluorescent light-up probe called bromophenol blue, which binds to curli via recognizing CsgA.
Sustained release of Ag+ confined inside polyoxometalates for long-lasting bacterial resistance
Authors: Xu Zhewei , Chen Kun , Li Mu , Hu Changying , Yin Panchao
Published: March 2020

The release of Ag+ confined in the cavities of nanoscale inorganic clusters can be selectively triggered by the Na+ present in solutions or biological media for long-lasting bacteriostasis.
A global ab initio potential energy surface and dynamics of the proton-transfer reaction: OH− + D2 → HOD + D−
Authors: Li Lulu , Fu Bina , Yang Xueming , Zhang Dong H.
Published: March 2020

The reaction mechanisms of OH− + D2 → HOD + D− were first revealed by theory, based on an accurate full-dimensional PES.
Ab initio investigation of the formation mechanism of nano-interfaces between 3d-late transition-metals and ZrO2 nanoclusters
Authors: Zibordi-Besse Larissa , Verga Lucas G. , Ocampo-Restrepo Vivianne K. , Da Silva Juarez L. F.
Published: March 2020

Clustering energies formation of different transition-metals on ZrO2 particles.
A method for efficient calculation of thermal stability of proteins upon point mutations
Authors: Wang Bo , Qi Yifei , Gao Ya , Zhang John Z. H.
Published: March 2020

Illustration of the calculation process to predict the relative stability of a protein upon point mutation from residue X to Y.
Inorganic photovoltaic cells based on BiFeO3: spontaneous polarization, lattice matching, light polarization and their relationship with photovoltaic performance
Authors: He Chao , Liu Guocai , Zhao Huiyan , Zhao Kun , Ma Zuju , An Xingtao
Published: March 2020

Three key factors that influence the photovoltaic performance of BiFeO3-based solar cell were investigated by DFT + NEGF.
Halogen bonds of halonium ions
Authors: Turunen Lotta , Erdélyi Máté
Published: March 2020

Halonium ions are particularly strong halogen bond donors, and are accordingly valuable tools for a variety of fields, such as supramolecular and synthetic organic chemistry.
A dinuclear iron complex as an efficient electrocatalyst for homogeneous water oxidation reaction
Authors: Karim Suhana , Chakraborty Aratrika , Samanta Debabrata , Zangrando Ennio , Ghosh Totan , Das Debasis
Published: March 2020

A novel dinuclear iron complex of a Schiff base ligand has been exploited as a homogeneous water splitting electrocatalyst having possible real life application in renewable energy.
Construction of the NaTi2(PO4)3/C electrode with a one-dimensional porous hybrid structure as an advanced anode for sodium-ion batteries
Authors: Tang Yakun , Liu Lang , Zhang Yue , Xie Jing , Gao Yang , Zeng Xingyan , Zhang Yang
Published: March 2020

NaTi2(PO4)3 nanoparticles embedded within a porous carbon matrix were successfully synthesized. The nanohybrids possessed excellent electrochemical performance as the anodes for sodium-ion batteries.
Bis(imino)aryl NCN pincer cobalt complexes: synthesis and disproportionation
Authors: Huang Li-cheng , Zhang Jing-shun , Jia Teng , Mu Ying , Gao Wei
Published: March 2020

Unexpected disproportionation was observed in the reaction of [NCN]Li with CoX2. The disproportionation reaction was found to be dependent on the size of ortho groups in imine moieties of the ligands and the reaction conditions.
Correction: Red-emitting phosphors APF6:Mn4+ (A = Cs+, Rb+, K+): synthesis, luminescence properties and application in solid-state lighting
Authors: Chen Yu , Yang Zhaofeng , Wang Qin , Rong Meizhu , Zhou Qiang , Wang Zhengliang
Published: March 2020

Correction for ‘Red-emitting phosphors APF6:Mn4+ (A = Cs+, Rb+, K+): synthesis, luminescence properties and application in solid-state lighting’ by Yu Chen et al., Dalton Trans., 2019, 48, 10901–10906.
Mechanochemical synthesis of mixed metal, mixed linker, glass-forming metal–organic frameworks
Authors: Thorne Michael F. , Gómez María Laura Ríos , Bumstead Alice M. , Li Shichun , Bennett Thomas D.
Published: March 2020

Methods to produce glass forming metal–organic frameworks (MOFs) rely on solvothermal syntheses which have high energy requirements, low yields and large teratogenic solvent usage. We present mechanochemical methods to overcome these issues.
An optimal configuration for spark-induced breakdown spectroscopy of bulk minerals aimed at planetary analysis
Authors: Jung Jaehun , Yang Jun-Ho , Yoh Jack J.
Published: March 2020

Spark-induced breakdown spectroscopy (SIBS) utilizes an electric spark to induce a strong plasma for collecting atomic emissions.
Characteristics of nanosilver ink (UTDAg) microdroplets and lines on polyimide during inkjet printing at high stage velocity
Authors: Hamad Aamir , Archacki Adam , Mian Ahsan
Published: March 2020

The performance of printed electronics strongly depends on printing parameters and printing resolution.
Tuning and tracking the growth of gold nanoparticles synthesized using binary surfactant mixtures
Authors: Raghunathan Karthik , Antony Jibin , Munir Sarmad , Andreassen Jens-Petter , Bandyopadhyay Sulalit
Published: March 2020

The effects of synthesis parameters on the shape of gold nanoparticles (Au NPs) and their growth are investigated. A ternary space to study their shape transitions is reported for the first time. A growth mechanism based on supersaturation is proposed.
In situ synthesis of highly dispersed Co–N–C catalysts with carbon-coated sandwich structures based on defect anchoring
Authors: Li Suisheng , Zhang Lushuang , Jie Shanshan , Liu Zhigang
Published: March 2020

Highly dispersed Co–N–C catalysts were prepared via a defect strategy to anchor metal atoms with a carbon coating and were applied for the selective oxidation of ethylbenzene.
Radiosynthesis and evaluation of acetamidobenzoxazolone based radioligand [11C]N′-MPB for visualization of 18 kDa TSPO in brain
Authors: Tiwari Anjani Kumar , Zhang Yiding , Yamasaki Tomoteru , Kumari Neelam , Fujinaga Masayuki , Mori Wakana , Hatori Akiko , Nengaki Nobuki , Mishra Anil Kumar , Zhang Hong , Zhang Ming-Rong
Published: March 2020

Modified acetamidobenzoxazolone radioligand [11C]N′-MPB for visualization of 18 kDa TSPO.
Organocatalytic asymmetric addition of thioglycolates to o-quinone methides: a route to 5-substituted-5H-benzoxathiepine-2(3H)-ones
Authors: Gharui Chandan , Prakash Satya , Chopra Deepak , Pan Subhas Chandra
Published: March 2020

The first enantioselective synthesis of 5-substituted-5H-benzoxathiepine-2(3H)-ones via organocatalytic asymmetric addition of thioglycolates to o-quinone methides followed by cyclization.
The origin of regioselectivity in Cu-catalyzed hydrocarbonylative coupling of alkynes with alkyl halides
Authors: Liu Shengnan , Liu Jianbiao , Wang Qiong , Wang Jin , Huang Fang , Wang Wenjuan , Sun Chuanzhi , Chen Dezhan
Published: March 2020

Steric interactions mediate a switch between a ketone and allylic alcohol in Cu-catalyzed hydrocarbonylative coupling of alkynes with alkyl halides.
Methane hydrate formation in an oil–water system in the presence of lauroylamide propylbetaine
Authors: Yi Lizhi , Zhao Lili , Tao Shunhui
Published: March 2020

To enhance our understanding of the influence of quaternary ammoniums on CH4 hydrate formation, the chosen anti-agglomerant lauroylamide propylbetaine (LPB) was tested in an oil–water system in this work and analyzed by Raman spectroscopy, PXRD, and SEM.
Ameliorating amyloid aggregation through osmolytes as a probable therapeutic molecule against Alzheimer's disease and type 2 diabetes
Authors: Kumari Anchala , Somvanshi Pallavi , Grover Abhinav
Published: March 2020

Large numbers of neurological and metabolic disorders occurring in humans are induced by the aberrant growth of aggregated or misfolded proteins.
CuS nanoparticles anchored to g-C3N4 nanosheets for photothermal ablation of bacteria
Authors: Liu Xiaoyu , Li Xiaoyan , Shan Yan , Yin Yixin , Liu Congrui , Lin Ziyi , Kumar Supriya Soraiya
Published: March 2020

CuS nanoparticles anchored to g-C3N4 nanosheets could be applied for photothermal ablation of bacteria.
Metal-free and solvent-free synthesis of m-terphenyls through tandem cyclocondensation of aryl methyl ketones with triethyl orthoformate
Authors: Xiao Xiaoqin , Luo Juan , Gan Zongjie , Jiang Wengao , Tang Qiang
Published: March 2020

A facile metal-free and solvent-free benzannulation was developed for the construction of m-terphenyl derivatives starting from aryl methyl ketones and triethyl orthoformate. This is a tandem reaction which merged six steps into one-pot procedure.
Cu/TEMPO catalyzed dehydrogenative 1,3-dipolar cycloaddition in the synthesis of spirooxindoles as potential antidiabetic agents
Authors: Teja Chitrala , Babu Spoorthy N. , Noor Ayesha , Daniel J. Arul , Devi S. Asha , Nawaz Khan Fazlur Rahman
Published: March 2020

A series of spiro-[indoline-3,3′-pyrrolizin/pyrrolidin]-2-ones were synthesized from Cu–TEMPO catalyzed dehydrogenation followed by 1,3-dipolar cycloaddition of azomethine ylides via decarboxylative condensation, resulting in high regioselectivities and yields.
Facile fabrication, characterization and catalytic activity of a NiMo/Al2O3 nanocatalyst via a solution combustion method used in a low temperature hydrodesulfurization process: the effect of fuel to oxidant ratio
Authors: Hamidi Roya , Khoshbin Reza , Karimzadeh Ramin
Published: March 2020

Novel bimetallic NiMo/Al2O3 nanocatalysts were fabricated via a solution combustion method to evaluate the role of fuel to oxidant molar ratios on their structural properties and hydrodesulfurization activity.
Highly efficient photocatalytic performance of BiI/Bi2WO6 for degradation of tetracycline hydrochloride in an aqueous phase
Authors: Zhou Keyi , Lu Jianjiang , Yan Yujun , Zhang Chengyu , Qiu Yijin , Li Wanjie
Published: March 2020

This study provides a method for the simple preparation of BiI/Bi2WO6, and present important implications for prevention against antibiotic pollution.
A dual role for acetohydrazide in Pd-catalyzed controlled C(sp3)–H acetoxylation of aldehydes
Authors: Chen Juan , Bai Chaolumen , Tong XingWen , Liu Dan , Bao Yong-Sheng
Published: March 2020

The palladium catalyzed aldehyde directed acetoxylation of C(sp3)–H bonds was realized by a transient directing group approach for the first time.
New fused conjugated molecules with fused thiophene and pyran units for organic electronic materials
Authors: Chen Daoliang , Zhu Danlei , Lin Gaobo , Du Mingxu , Shi Dandan , Peng Qian , Jiang Lang , Liu Zitong , Zhang Guanxin , Zhang Deqing
Published: March 2020

Fused conjugated molecules TTCTTC and TTTCTTTC with up to ten heterocycles were constructed by fusing fused-thiophene to the chromeno[6,5,4-def]chromene unit.
GO/PEDOT modified biocathodes promoting CO2 reduction to CH4 in microbial electrosynthesis
Authors: Li Qing , Fu Qian , Kobayashi Hajime , He Yuting , Li Zhuo , Li Jun , Liao Qiang , Zhu Xun
Published: March 2020

A GO/PEDOT film effectively enhances methanogenic biofilm formation and promotes the CH4 producing performance of biocathodes.
Turbostratic nanoporous carbon sheet membrane for ultrafast and selective nanofiltration in viscous green solvents
Authors: Jang Jaedong , Nam Yoon Tae , Kim Daeok , Kim Yong-Jae , Kim Dae Woo , Jung Hee-Tae
Published: March 2020

Turbostratic nanoporous carbon sheet membrane fabricated via rapid thermal treatment of graphene oxide shows outstanding organic solvent nanofiltration performance, which far exceeds the upper bound of existing membranes.
Enhanced photochemical CO2reduction in the gas phase by graphdiyne
Authors: Cao Shaowen , Wang Yajie , Zhu Bicheng , Xie Guancai , Yu Jiaguo , Gong Jian Ru
Published: March 2020

Graphdiyne enhances CO2photoreduction over CdS with higher activity, selectivity, and stability in the gas phase without any sacrificial agent compared to graphene.
The effect of oxygen vacancy and spinel phase integration on both anionic and cationic redox in Li-rich cathode materials
Authors: Li Qingyuan , Ning De , Zhou Dong , An Ke , Wong Deniz , Zhang Lijuan , Chen Zhenhua , Schuck Götz , Schulz Christian , Xu Zijian , Schumacher Gerhard , Liu Xiangfeng
Published: March 2020

The effect of oxygen vacancy and spinel phase integration on anionic and cationic redox in Li-rich cathode materials was unraveled.
Hybrid silver–gold nanoparticles suppress drug resistant polymicrobial biofilm formation and intracellular infection
Authors: Bhatia Eshant , Banerjee Rinti
Published: March 2020

Quercetin reduced hybrid silver–gold nanoparticles inhibit polymicrobial biofilm formation and intracellular infection.
An injectable BMSC-laden enzyme-catalyzed crosslinking collagen-hyaluronic acid hydrogel for cartilage repair and regeneration
Authors: Zhang Yajie , Cao Yi , Zhao Hongbo , Zhang Liwei , Ni Tianyu , Liu Yuanshan , An Zhen , Liu Min , Pei Renjun
Published: March 2020

An injectable BMSC-laden collagen-hyaluronic acid hydrogel crosslinked by an enzyme-catalyzed reaction was generated for cartilage repair.
1D metal-oxalates H2DABCO[M(C2O4)2]·3H2O (M(ii): Co, Mg, Zn): phase transitions and magnetic, dielectric, and phonon properties
Authors: Pasińska Katarzyna , Ciupa Aneta , Pikul Adam , Gągor Anna , Pietraszko Adam , Ciżman Agnieszka
Published: March 2020

We report the first example of 1D multiferroic homometallic oxalate, which exhibits ferroelectric phase transition around 219 K and a long-range antiferromagnetic ordering below 4 K.
A naphthodithiophene-based nonfullerene acceptor for high-performance polymer solar cells with a small energy loss
Authors: Dong Xingliang , Guo Qing , Liu Qi , Zhu Lei , Guo Xia , Liu Feng , Zhang Maojie
Published: March 2020

A new non-fullerene acceptor named NTO-4F is developed. The optimal PSC based on PM6:NTO-4F achieves a PCE of 11.5% with simultaneously high open-circuit voltage of 0.99 V and short-circuit current density of 19.1 mA cm−2.
Homoleptic mer-Ir(iii) complexes for highly efficient solution-processable green phosphorescent organic light-emitting diodes with high current efficiency
Authors: Maheshwaran Athithan , Sree Vijaya Gopalan , Kumaresan Raja , Park Ho-Yeol , Choi Jungmin , Sung Kyungmin , Jesung Jee , Jin Sung-Ho
Published: March 2020

Highly efficient green-emitting phosphorescent Ir(iii) complexes with meridional configurations are introduced for solution-processed PHOLEDs that achieve high CE with high EQE. The unexpected high PLQYs leads to high luminous efficiency.
Correlation between the strength of conjugation and spin–spin interactions in stable diradicaloids
Authors: Hu Xiaoguang , Chen Hanjiao , Xue Guodong , Zheng Yonghao
Published: March 2020

Blatter based diradicaloids with p-diphenyl, fluorenyl and naphthyl bridges exhibit bridge dependent magnetic and optical properties.
miR-802 participates in the inflammatory process of inflammatory bowel disease by suppressing SOCS5
Authors: Yao Jun , Gao Ruoyu , Luo Minghan , Li Defeng , Guo Liliangzi , Yu Zichao , Xiong Feng , Wei Cheng , Wu Benhua , Xu Zhenglei , Zhang Dingguo , Wang Jianyao , Wang Lisheng
Published: March 2020

The present study aims to reveal the detailed molecular mechanism of microRNA (miR)-802 in the progression of inflammatory bowel disease (IBD). IBD tissues were obtained from IBD patients, followed by CD4+ cells isolation. Then, qRT-PCR and ELISA were used to detect the expression of miR-802, suppressor of cytokine signaling 5 (SOCS5), interleukin (IL)-17A and tumor necrosis factor (TNF)-α. Transfection of miR-802 mimics and miR-802 inhibitor in CD4+ cells was detected by Western blot. TargetScan and luciferase reporter assay were used to detect the relationship between SOCS5 and miR-802. Finally, colitis mice model was established to verify whether miR-802 inhibitor was involved in the protective effect of colonic mucosa. The miR-802 was highly expressed in inflamed mucosa and PBMC cells of IBD. The highest expression of miR-802 was observed in CD4+ T cells based on different immune cell subsets analysis. SOCS5 was the target gene of miR-802. The mice model experiments showed that blockade of miR-802 could alleviate mice colitis. Our study suggests that up-regulation of miR-802 plays an important role in inflammatory process of IBD via targeting SOCS5. Moreover, the differentiation of Th17 and secretion of TNF-α in IBD could be stimulated by miR-802.
Carleman linearisation based estimation technique for a noise influenced electronic circuit
Authors: Bhatt D.S. , Sharma S.N.
Published: March 2020

Noise is an inherent characteristic of electronic circuits. In this Letter, the authors propose a novel estimation technique for a noise influenced electronic circuit. Stochasticity is accounted for by utilising Itô's stochastic calculus. This novel estimation technique unifies the Carleman linearisation with the Fokker–Planck equation for the Itô stochastic differential equations. To show the effectiveness of the proposed method, numerical simulation results are presented for a benchmark tunnel diode oscillator circuit. This method is beneficial to other electronic circuits for estimating the state trajectories under the influence of randomness when observations are not available.
Effect of electric vehicles on load frequency control in interconnected thermal and hydrothermal power systems utilising CF‐FOIDF controller
Authors: Arya Yogendra
Published: March 2020

Load frequency control in modern‐complex‐uncertain power systems (PSs) assumes significance due to their challenging nature of the operation and hence utilisation of robust controllers is indispensable. In the industry, conventional single‐loop controllers may not offer robust behaviour under changed operating conditions. Alternatively, two‐loop cascade fuzzy structured controllers can show significant robust performance in dynamic conditions and best suited in systems having non‐linearities. Hence, a novel optimal cascade fuzzy‐fractional order integral derivative with filter (CF‐FOIDF) controller is utilised for 2‐area thermal and hydrothermal PSs considering various physical constraints from a practical point of view. As physical constraints mandate an energy storage system, hence in this study, batteries of electric vehicles (EVs) are employed to assist power plants to swiftly arrest oscillations in the system frequency following load demands. A combined model of EV fleets is incorporated in the control areas of PSs. Numerous simulations are conducted to authenticate the robustness and excellence of EVs and the suggested control strategy over existing methods.
Harmonic analysis of grid‐connected inverters considering external distortions: addressing harmonic emissions up to 9 kHz
Authors: Gharani Khajeh Kiarash , Solatialkaran Davood , Zare Firuz , Mithulananthan Nadarajah
Published: March 2020

Grid‐tied inverters, used in renewable energy sources, are exposed to distortions emitted by various sources including the reference signal, external power grid, and DC‐link along with harmonics created by the pulse width modulation unit. However, the effect of these sources on grid‐tied inverter output, especially near the resonant frequency of the inverter's filter, is unknown. In this study, a comprehensive harmonic model of the grid‐tied inverter is presented by considering all three types of external sources. The proposed model can be utilised for low and high‐frequency harmonic emission of grid‐connected inverters. A new analytical expression is introduced as an indicator of the maximum possible individual grid current harmonic in the case of harmonic injection of multiple external sources. The impact of series damping resistor on harmonic rejection ability of the inverter is analysed at the range of frequencies around resonance. The simulation and experimental results fulfil the proposed harmonic model of the inverter.
Energy Storage for the Australian National Electricity Market Grid
Authors: Al-Kouz Wael , Nayfeh Jamal , Boretti Alberto
Published: March 2020

The paper discusses the energy storage needs for the Australian National Electricity Market grid, based on the analysis of the power generation, wind and solar energy facilities and solar rooftop, and the grid demand. It is concluded that significant energy storage, for both powers of storing or delivering energy, and time this power can be stored or released, is needed. While pumped hydro energy storage from retrofitting of existing hydroelectric facilities may certainly provide a rapid short term growth of energy storage, additional expansions are difficult, and battery storage, that is challenging for sustainability, economic and environmental issues, must be considered.
AKTIONSPLAN AMTS: Völlig neue Herausforderungen
Authors: Ehrhardt-Joswig Jana
Published: March 2020

Vor zwölf Jahren initiierte das Bundesgesundheitsministerium den ersten Aktionsplan Arzneimitteltherapiesicherheit. Der vierte und bislang letzte Aktionsplan wurde vergangenes Jahr abgeschlossen, der neue ist derzeit in Vorbereitung. Wir sprachen mit Professor Kai Daniel Grandt über Ergebnisse und anstehende Aufgaben.
Resonant-type piezoelectric linear motor driven by harmonic synthesized mechanical square wave
Authors: He Liangguo , Hao Sai , Zhao Xiaoyong , Dong Yuge , Li Xinyu , Chen Jian , Wang Yong
Published: March 2020

In this study, a novel resonant piezoelectric linear motor driven by harmonic synthesized mechanical square waves was designed, fabricated, and tested. The motor consists of a stator, a mover, and auxiliary parts. Periodic square wave motions of the stator and the mover were generated by composing two sinusoidal resonant bending vibrations with a frequency ratio of 1:3. Piezoelectric plates were deformed with a certain regularity to drive the piezoelectric motor. The finite element method software COMSOL was used to design the structure of the motor. An experimental device was established to validate the working principle and evaluate the performance of the motor. The prototype motor reached the maximum no-load velocity of 22.5 mm/s with the stator driven voltage of 140 Vp-p and the mover driven voltage of 180 Vp-p for a base frequency. The maximum traction force of 3.8 N was obtained under a stator driving voltage of 140 Vp-p and a mover driving voltage of 100 Vp-p for the base frequency. The motor achieved a net efficiency of 12.2% with a load of 0.3 N.
Interfacial atomic structure and electrical activity of nano-facetted CSL grain boundaries in high-performance multi-crystalline silicon
Authors: Tsoutsouva M. G. , Vullum P. E. , Adamczyk K. , Di Sabatino M. , Stokkan G.
Published: March 2020

The interfacial structure of coincidence site lattice grain boundaries in multi-crystalline silicon plays a decisive role in their electrical behavior as revealed by high-resolution (scanning) transmission electron microscopy investigations. Considering only the global misorientation of the adjacent grains can lead to a false correlation between the structural and electrical properties of a grain boundary. The grain boundary habit plane as well as local deviations in the orientation and misorientation that induce additional structural defects need to be analyzed. Indeed, a Σ9 {221} grain boundary, presenting a perfect coincidence and periodicity at the atomic scale, appears electrically non-active. However, a grain boundary also identified as Σ9 {221} at the mesoscale is found to be composed of nano-sized triangular structures involving Σ3 {111} and Σ3 {112} facets at the nano-scale. This leads to the formation of grain boundary kinks and triple junctions that induce additional structural defects and turn the overall grain boundary interface electrically active. The possible origin of such a grain boundary dissociation, as well as its impact on the electrical activity, is discussed.
The circular electron–positron collider beam energy measurement with Compton scattering and beam tracking method
Authors: Tang Guangyi , Chen Shanhong , Chen Yuan , Duan Zhe , Ruan Manqi , An Guangpeng , Huang Yongsheng , Lou Xinchou , Zhang Jianyong , Lan Xiaofei , Zhang Chunlei
Published: March 2020

The beam energy of the circular electron–positron collider should be measured precisely to the order of 1 MeV, in order to decrease the uncertainty of the Higgs/W/Z bosons’ mass measurement. For this purpose, a lepton bunch is extracted from the collider and collides with an Yttrium–Aluminum–Garnet laser pulse. After the inverse Compton scattering, the main beam and the scattered beam pass through an analytical magnetic field and are deflected to different angles. At the end of the drift beam pipes, the deflecting distances are detected with the spatial resolution of several microns. The systematic uncertainties caused by the detector arrangement, the magnetic field, the angle between the detector plane and the incident beam, and the synchrotron radiation are discussed in detail. The simulations of the statistical errors are given with a toy Monte Carlo sample. With some proper corrections, the beam energy uncertainty of the Higgs mode is around 2 MeV. Our method is applicable to different operating modes of the collider.
Heat transfer analysis of biological nanofluid flow through ductus efferentes
Authors: Imran Ali , Akhtar Rizwan , Zhiyu Zhu. , Shoaib Muhammad , Raja Muhammad Asif Zahoor
Published: March 2020

A theoretical investigation on heat transfer of nanofluid transport in a ciliated channel is presented. A mathematical model for cilia oriented nanofluid transport through the human male reproductive tract is exhibited. Considering the structure of tubules, the Reynolds number is considered very small. The concept of a long wavelength approximation is incorporated to model the nanofluid flow problem. The exact analytical expressions for the x-component of velocity, temperature, nanoparticle concentration, stream function, volume flow rate, and pressure gradient are calculated. The solution for the transverse component of velocity, pressure rise per wavelength, and friction force on the wall of the channel is explored numerically, while variations in crucial flow parameters are examined graphically.
Effect of grain boundary deformation on mechanical properties in nanocrystalline Cu film investigated by using phase field and molecular dynamics simulation methods
Authors: Zhang Meng , Chen Juan , Xu Ting , Li Meie , Sun Kun , Fang Liang
Published: March 2020

Molecular dynamics simulations are performed to study the mechanical behaviors and microstructural evolution in nanocrystalline Cu films created by the phase field model under different strain rates and temperatures. The results indicate that grain boundaries’ (GBs) migration caused by shear stress difference of GBs is found in the initial deformation stage. The migration on the site with a small curvature radius of curved GBs is large due to the high stress difference. The migration process of curved GBs in the initial stage is that atoms migrate from FCC structures to GBs along the (111) surface, which is different from the mechanism of atomic shuffling for the flat GBs. Meanwhile, the initial GBs migration can make curved GBs become flat. In addition to temperature and stress difference, the hexagonal-close-packed (HCP) structures including stacking faults and twin boundaries can accelerate GBs’ migration. The influence of initial GB migration on mechanical properties is achieved by changing the fraction and distribution of HCP structures. Larger initial GB migration at a higher temperature significantly reduces stress concentration on GBs, which leads to the distribution of HCP changing from the grains with large initial GB migration to other grains. Therefore, the sites of crack nucleation at conditions of low and high temperatures are different due to different magnitudes of initial GB migration.
Temperature-dependent stacking fault energies of 4H-SiC: A first-principles study
Authors: Sakakima Hiroki , Takamoto So , Hatano Asuka , Izumi Satoshi
Published: March 2020

The stacking fault (SF) energy of 4H-SiC around room temperature is important for the quantitative investigation of bipolar degradation, which is a serious issue in 4H-SiC bipolar power devices. However, the experimental measurement of SF energy around room temperature is very difficult. We have theoretically estimated the dependence of 4H-SiC SF energy on temperature using a calculation of the free energy of phonons based on ab initio calculations. Calculations using both the harmonic vibration approximation and quasi-harmonic approximation are performed in order to account for the effects of thermal expansion. The SF energies of a single Shockley-type stacking fault (SSSF) at room temperature and at 1500 K are 14.5 mJ/m2 and 12.8 mJ/m2, respectively. The SF energy of an SSSF is not sensitive to temperature and at a high temperature agrees with the experimental value. The SF energy of a double Shockley-type stacking fault is about 8 mJ/m2 at room temperature, and the energy increases with temperature, reaching about 11 mJ/m2 at 1500 K. The critical minority carrier density at which SFs expand in bipolar degradation is estimated by applying the obtained SF energy to the quantum well action model. The estimated critical minority carrier density is 1.0 × 1016–1.0 × 1017 cm−3, which is consistent with the previous experimental value. Our estimated SF energy enables us to accurately estimate the critical conditions of SF expansion in bipolar degradation.
A two-dimensional transient fluid-thermal coupling method for temperature rising calculation of transformer winding based on finite element method
Authors: Liu Gang , Rong Shichang , Wu Weige , Wang Xiaohan , Li Lin
Published: March 2020

In order to study the characteristics of the temperature variation in oil-immersed power transformer windings during operation, a two-dimensional transient fluid-thermal coupling calculation method for the transient temperature rising of transformer windings is proposed. Based on the dimensionless least-square finite element method (DLSFEM), the two-dimensional transient fluid-thermal coupling calculation method calculates the velocity distribution of the transformer flow field at different time instants, and based on the upwind finite element method, the temperature distribution at each moment is calculated. Considering the influence of the nonlinear material properties and winding Joule loss on the calculation results, the sequential iteration method is applied to solve the fluid-thermal coupling problem, and finally, the characteristics of the field temperature change are obtained. Compared with the traditional least-square finite element method, the DLSFEM has smaller stiffness matrix number conditions, and the corresponding discrete equations have better convergence. An oil-immersed power transformer winding model is taken as an instance, and the temperature distribution is calculated by the proposed method and the commercial computational fluid dynamic software Fluent. The calculation results of the proposed method are basically consistent with those of Fluent, and its iterative number is much less than that of Fluent, which greatly improves the calculation efficiency.
Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?
Authors: Sokolov Igor O. , Barkoutsos Panagiotis Kl. , Ollitrault Pauline J. , Greenberg Donny , Rice Julia , Pistoia Marco , Tavernelli Ivano
Published: March 2020

The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to describe quantum states characterized by strong electronic correlations and multi-reference projective methods become necessary. On the other hand, quantum algorithms for the solution of many-electron problems have also emerged recently. The quantum unitary variant of CC (UCC) with singles and doubles (q-UCCSD) is a popular wavefunction Ansatz for the variational quantum eigensolver algorithm. The variational nature of this approach can lead to significant advantages compared to its classical equivalent in the projected form, in particular, for the description of strong electronic correlation. However, due to the large number of gate operations required in q-UCCSD, approximations need to be introduced in order to make this approach implementable in a state-of-the-art quantum computer. In this work, we evaluate several variants of the standard q-UCCSD Ansatz in which only a subset of excitations is included. In particular, we investigate the singlet and pair q-UCCD approaches combined with orbital optimization. We show that these approaches can capture the dissociation/distortion profiles of challenging systems, such as H4, H2O, and N2 molecules, as well as the one-dimensional periodic Fermi–Hubbard chain. These results promote the future use of q-UCC methods for the solution of challenging electronic structure problems in quantum chemistry.
The Vanishing water/oil interface in the presence of antagonistic salt
Authors: Glende Gudrun , de Wijn Astrid S. , Pousaneh Faezeh
Published: March 2020

Antagonistic salts are salts that consist of hydrophilic and hydrophobic ions. In a binary mixture of water and an organic solvent, these ions preferentially dissolve into different phases. We investigate the effect of an antagonistic salt, tetraphenylphosphonium chloride PPh4+Cl−, in a mixture of water and 2,6-lutidine by means of Molecular Dynamics (MD) simulations. For increasing concentrations of the salt, the two-phase region is shrunk and the interfacial tension in reduced, in contrast to what happens when a normal salt is added to such a mixture. The MD simulations allow us to investigate in detail the mechanism behind the reduction of the surface tension. We obtain the ion and composition distributions around the interface and determine the hydrogen bonds in the system and conclude that the addition of salt alters the hydrogen bonding.
Heat transfer enhancement and reduction in low-Rayleigh number natural convection flow with polymer additives
Authors: Dubief Yves , Terrapon Vincent E.
Published: March 2020

The effects of viscoelasticity, here caused by polymer additives, on Rayleigh Bénard convection flows are investigated via direct numerical simulations at a marginally turbulent Rayleigh number. Simulations with a range of polymer length and relaxation time scales show heat transfer enhancement (HTE) and reduction (HTR). The selection of HTE and HTR depends strongly on the maximum extensional viscosity of the solution, whereas the magnitude of heat transfer modification is a function of both the maximum extensional viscosity and relaxation time of the polymer solution. The underlying physics of HTE and HTR are explored, and a mechanism of the interaction between convection cells and polymers is proposed. The findings are extrapolated to high Ra to shed some new light onto experimental observations of HTR.
Molecular polarizabilities as fingerprints of perturbations to water by ions and confinement
Authors: Rozsa Viktor , Pham Tuan Anh , Galli Giulia
Published: March 2020

Perturbations to water, both by ions and confining media, have been the focus of numerous experimental and theoretical studies. Yet, several open questions remain, including the extent to which such perturbations modify the structural and dielectric properties of the liquid. Here, we present a first-principles molecular dynamics study of alkali cations in water (Li+, Na+, and K+) as well as of water and LiCl and KCl solutions under confinement within carbon nanotubes (CNTs) of small diameter (1.1–1.5 nm). Our simulations support the view that the water structure is only modified locally in the presence of cations. We found that molecular polarizabilities are fingerprints of hydrogen bonding modifications, which occur at most up to the second solvation shell for all cations in bulk water. Under confinement, we found that the overall value of the molecular polarizability of water molecules near the surface is determined by the balance of two effects, which are quantitatively different in CNTs of different radii: the presence of broken hydrogen bonds at the surface leads to a decrease in the polarizabilities of water molecules, while the interaction with the CNT enhances polarizabilities. Interestingly, the reduction in dipole moments of interfacial water molecules under confinement is instead driven only by changes in the water structure and not by interfacial interactions. As expected, confinement effects on water molecular polarizabilities and dipole moments are more pronounced in the case of the 1.1 nm CNT.
A perspective on blue TADF materials based on carbazole-benzonitrile derivatives for efficient and stable OLEDs
Authors: Yin Chen , Zhang Dongdong , Duan Lian
Published: March 2020

The advent of materials with thermally activated delayed fluorescence (TADF) has triggered a wave of research to break the mutual exclusion of high efficiency and long lifetime of blue organic light-emitting diodes. Representatively, multiple donor-acceptor-type carbazole-benzonitrile (CzBN) derivatives have realized the longest device lifetimes in the blue region up to now together with high efficiencies among all TADF emitters. This perspective timely summarizes the progress of molecular design and device performances of CzBN derivatives and is concluded by providing suggestions on the future development of such materials and the corresponding devices.
Inferring effective forces for Langevin dynamics using Gaussian processes
Authors: Bryan J. Shepard , Sgouralis Ioannis , Pressé Steve
Published: March 2020

Effective forces derived from experimental or in silico molecular dynamics time traces are critical in developing reduced and computationally efficient descriptions of otherwise complex dynamical problems. This helps motivate why it is important to develop methods to efficiently learn effective forces from time series data. A number of methods already exist to do this when data are plentiful but otherwise fail for sparse datasets or datasets where some regions of phase space are undersampled. In addition, any method developed to learn effective forces from time series data should be minimally a priori committal as to the shape of the effective force profile, exploit every data point without reducing data quality through any form of binning or pre-processing, and provide full credible intervals (error bars) about the prediction for the entirety of the effective force curve. Here, we propose a generalization of the Gaussian process, a key tool in Bayesian nonparametric inference and machine learning, which meets all of the above criteria in learning effective forces for the first time.
Changes in electronic structure of carbon supports for Pt catalysts induced by vacancy formation due to Ar+ irradiation
Authors: Okazaki Hiroyuki , Kakitani Kenta , Kimata Tetsuya , Idesaki Akira , Koshikawa Hiroshi , Matsumura Daiju , Yamamoto Shunya , Yamaki Tetsuya
Published: March 2020

X-ray absorption spectroscopy measurements were performed for the C K-edge of Pt nanoparticles on Ar+-irradiated carbon supports in order to elucidate the origin of improved catalyst performance after the introduction of vacancies into the carbon support. We observed a change in the electronic structure at the interface between the Pt nanoparticles and the carbon support after vacancy introduction, which is in good agreement with theoretical results. The results indicated that vacancy introduction resulted in a drastic change in the Pt–C interactions, which likely affected the d-band center of the Pt nanoparticles and led to the enhancement of the oxygen reduction reaction in catalysts.