bluuebunny/crossref_metadata_2025_split huggingface dataset:
Fabrication of flexible ternary polymer blends comprising polypyrrole, polyvinylalcohol, and poly(4‐styrenesulfonic acid): Study of structural, morphological, and dielectric properties
Authors: Pandey Mayank , Deshmukh Kalim 
Published: April 2022

AbstractA new ternary polymer blend was synthesized and characterized in the present work. A series of ternary polymer blends comprising water soluble polypyrrole, polyvinyl alcohol, and poly(4‐styrenesulfonic acid) were prepared by solution casting method. The structural, electrical, and thermal properties of prepared ternary blends were investigated. X‐ray diffraction studies indicated the semicrystalline nature of the polymer blends and chemically interacted polymer chain were revealed by Fourier transform infrared spectra. The morphological phase transformations were observed from scanning electron microscope and atomic force microscopy images. Thermogravimetric analysis explained the thermal degradation process. The ternary blends also possess excellent mechanical stability observed through force versus extension plot. The dielectric constant value of ternary blends was obtained in the range of 600–800 at low frequency range. The highest conductivity obtained was between 10−1 to 10−3 S cm−1 for ternary blends at higher frequency range. The overall results explains the charge transportation and relaxation process in the ternary blends due to presence of an electric field. The excellent dielectric constant values of ternary blends will be efficient for various electronics applications.
Machine Learning Applications for Chemical Reactions
Authors: Park Sanggil , Han Herim , Kim Hyungjun , Choi Sunghwan 
Published: April 2022

AbstractMachine learning (ML) approaches have enabled rapid and efficient molecular property predictions as well as the design of new novel materials. In addition to great success for molecular problems, ML techniques are applied to various chemical reaction problems that require huge costs to solve with the existing experimental and simulation methods. In this review, starting with basic representations of chemical reactions, we summarized recent achievements of ML studies on two different problems; predicting reaction properties and synthetic routes. The various ML models are used to predict physical properties related to chemical reaction properties (e. g. thermodynamic changes, activation barriers, and reaction rates). Furthermore, the predictions of reactivity, self‐optimization of reaction, and designing retrosynthetic reaction paths are also tackled by ML approaches. Herein we illustrate various ML strategies utilized in the various context of chemical reaction studies.
Recent Advances in Nanomaterial‐based Optical Biosensors as Potential Point‐of‐Care Testing (PoCT) Probes in Carcinoembryonic Antigen Detection
Authors: Suan Ng Siew , Ling Lee Hooi , Bothi Raja Pandian , Doong Ruey‐an 
Published: April 2022

AbstractFor the past decades, several cancer biomarkers have been exploited for rapid and accurate prognosis or diagnosis purposes. In this review, the optical biosensor is targeted for carcinoembryonic antigen (CEA) detection. The CEA level is a prominent parameter currently used in clinical cases for the prognosis of cancer‐related diseases. Many nanomaterial‐based biosensors are invented as alternatives for the commonly used enzyme‐linked immunosorbent assays (ELISA) immunoassay method in CEA detection as the traditional approach. But they possess certain drawbacks such as tedious procedure, high technical demand, and costly. Nevertheless, the effort appears to be wasted as none of them are being actualised. Generally, the sensor function was carried out by converting bio‐signals generated upon the interface of the receptor into light signals. These sensors were popular due to specific advantages such as sensitivity, being free from chemical and electromagnetic interferences, wide dynamic range, and being easy to be monitored. The features of PoC diagnostics are discussed and associated to the various applications of colorimetric‐based and chemiluminescent‐based biosensors. The roles of nanomaterials in each application were also summarised by comparing the modification, incubation period, lowest detection limit (LOD) and linear range of detection amount. The challenges and future perspectives were highlighted as well at the end of the review.
Determination of lansoprazole in pharmaceuticals using flow injection with rhodamine 6G–diperiodatoargentate(III) chemiluminescence detection
Authors: Khan Muhammad Shoaib , Asghar Muhammad , Yaqoob Mohammed , Ali Samar , Haider Shah Syed , Siddiqui Masood Ahmed 
Published: April 2022

AbstractA chemiluminescence (CL) method based on rhodamine 6G (R6G)–diperiodatoargentate(III) (silver(III) complex) reaction in acid solution is reported for the determination of lansoprazole (LNP) combined with a flow injection (FI) technique. The most likely mechanism for CL reaction was elucidated considering reported data, spectrophotometric and spectrofluorimetric studies. The weak CL reaction between R6G and silver(III) complex could be magnanimously increased in the presence of LNP with a limit of detection (LOD) of 0.002 mg L−1 (S/N = 3), a linear range of 0.01 to 10 mg L−1 (R2 = 0.9997, n = 7), a relative standard deviation (RSD) of 1.2 to 3.2% (n = 4) and an injection throughput of 140 h−1. No interference activity of commonly found excipients in LNP was detected. After LNP extraction from pharmaceutical samples, the recovery rate ranging from 93 to 110% (RSD, 1.4–3.3%, n = 4) was calculated. The results of the proposed flow CL method were assessed with a spectrophotometric approach applying paired Student's t‐test and the calculated value (0.178) was lower than the distributed value (2.20) at a 95% confidence limit.
Development of a chemically intuitive filter for chemical graph convolutional network
Authors: Jeong Yoonho , Kim Jihoo , Kim Yeji , Choi Insung S. 
Published: April 2022

AbstractThis work proposes the use of (: identity matrix; : adjacency matrix), instead of , the normalized form of which has intensively been used for the construction of graph convolutional networks (GCNs), in deep‐learning chemistry. The performance of the GCN model with in its convolution step is at least on a par with the vanilla GCN that uses (: degree matrix of ) in various chemistry datasets, such as FreeSolv, ESOL, lipophilicity, and blood–brain barrier penetration datasets. It could be seen that the use of might be more chemically intuitive than the use of , potentially embracing the information on bond properties, such as dipole moment, and functional groups in a molecule. This work suggests unavoidable necessity of tackling molecular‐representation problems in deep‐learning chemistry from unprecedented angles of view for advanced development and construction of chemically intuitive deep‐learning models.
Fluorescent nucleobase analogs constructed by aldol‐type condensation: Design, properties, and synthetic optimization for fluorogenic labeling of 5‐formyluracil
Authors: Choi Hayeon , Kim Hokyung , Kim Ki Tae 
Published: April 2022

AbstractFluorescent nucleosides play essential roles in designing functional nucleic acid systems for various biological applications. Therefore, expanding the scope of fluorescent nucleosides with unique properties has become an important challenge. Herein, we report novel fluorescent nucleosides constructed by aldol‐type condensation between 5‐formylpyrimidine and a fluorogenic dye. Two new fluorescent nucleobase analogs (4a and 4c), derived from 2‐dicyanomethylene‐3‐cyano‐4,5,5‐trimethyl‐2,5‐dihydrofuran and a quinolinium moiety, respectively, were determined through reaction screening, and their photophysical properties and formation kinetics were investigated. Among the two, 4a exhibits a unique fluorescence featuring a large Stokes shift (67–117 nm) and high environmental sensitivity, as evidenced by its viscosity‐induced fluorescence and aggregation‐induced emission behavior. The kinetic study revealed that 4a was readily synthesized even in aqueous solutions with pH 7 (kobs = 6.4 × 10−5/s). The overall results indicate that 4a is a promising molecule for use in fluorescent nucleic acid systems, particularly for selective fluorogenic labeling of 5‐formyluracil.
Validated liquid chromatography–tandem mass spectrometry method for simultaneous quantitation of bendamustine and copanlisib in mouse plasma: Application to a pharmacokinetic study in mice
Authors: Tripathy Harsha K. , Manju S. V. Nair , Bestha Rama Murthy , Kiran Vinay , Dittakavi Sreekanth , Mullangi Ramesh 
Published: April 2022

AbstractIn this study, we report the development and validation of an LC–tandem mass spectrometry method for the simultaneous quantitation of bendamustine and copanlisib in mouse plasma as per the US FDA regulatory guidelines. The sample processing involves extraction of bendamustine and copanlisib along with internal standard (IS; warfarin) from 50 μL mouse plasma using a liquid–liquid extraction method. The chromatographic separation of bendamustine, copanlisib and the IS was achieved on an Atlantis dC18 column using an isocratic mobile phase (5 mM ammonium acetate:methanol, 20:80 v/v). Bendamustine, copanlisib and the IS eluted at 0.88, 1.39 and 0.74 min, respectively, with a total run time of 2.5 min. The calibration curve ranged from 3.99–2996 and 4.33–3248 ng/mL for bendamustine and copanlisib, respectively. Inter‐ and intra‐day precision and accuracy, stability in processed samples and upon storage, dilution integrity and incurred sample reanalysis were investigated for both the analytes. The intra‐ and inter‐day precisions were in the ranges of 2.01%–5.05% and 2.74%–6.13% and 1.98%–7.64 and 8.62%–9.04% for bendamustine and copanlisib, respectively. Stability studies showed that both analytes were stable on bench top for 6 h, in auto‐sampler for 24 and at −80°C for 30 days. The validated method was successfully applied to a pharmacokinetic study in mice.
Proactive and reactive inhibitory control are differently affected by video game addiction: An event‐related potential study
Authors: Fathi Mazyar , Mazhari Shahrzad , Pourrahimi Ali Mohammad , Poormohammad Ahmad , Sardari Sara 
Published: April 2022

AbstractIntroductionVideo game addiction (VGA) is associated with physical and mental disorders, one of which is problem in executive function, particularly inhibitory control. The present study aimed to investigate reactive and proactive inhibitory controls by event‐related potential (ERP).MethodsThirty video game (action video games)‐addicted subjects and 30 matched healthy controls participated in the study, who were tested by the selective stop‐signal task.ResultsThe main results revealed that the VGA group had significantly more problems in preparatory processes and proactive stop trials, showing that VGA has a negative effect on proactive inhibition.ConclusionFinding the problem in proactive inhibitory control might be helpful in developing new treatments and rehabilitation methods in these fields.
Towards a circular disruption: On the pivotal role of circular economy policy entrepreneurs
Authors: Droege Hinrika , Kirchherr Julian , Raggi Andrea , Ramos Tomás B. 
Published: April 2022

AbstractThe shift towards sustainable development is argued to be achieved by a circular disruption triggered or supported by circular economy (CE) policies. CE policies can pressure the disruption of currently predominant linear socio‐technical systems across sectors towards a circular paradigm. Knowledge on how these policies appear on the agenda is essential to accelerate the circular disruption. Several works highlight the importance of policy entrepreneurs as agenda setters. However, they were not explored by the scholarly community on CE yet. Therefore, this article analyses the characteristics and strategies of CE policy entrepreneurs in Portugal as a circular frontrunner in the European Union (EU). Two groups of policy entrepreneurs were distinguished based on their different characteristics and strategies. Successfully driving the adoption of national CE policies required ambitious, tenacious and perfectionist CE expert(s) who create a CE vision, derive concrete solutions and gather support for their ideas, the CE initiator. Influencing CE implementation and evaluation required politically savvy CE implementers who openly and tenaciously develop projects and secure the continuous development of the policy.
Anti‐Inflammatory Effects of Opuntia Milpa Alta Polysaccharides Fermented by Lactic Acid Bacteria in Human Keratinocyte HaCaT Cells
Authors: Zhang Yuzhi , Liu Pingping , You Shiquan , Zhao Dan , An Quan , Wang Dongdong , Zhang Jiachan , Li Meng , Wang Changtao 
Published: April 2022

AbstractOpuntia milpa alta polysaccharides (ODP) are bioactive compounds extracted from Opuntia milpa alta and widely used in the treatment of diseases, but the therapeutic mechanism of ODP on inflammatory injury remains unclear. Therefore, this study explores the effects and mechanisms of ODP in lipopolysaccharide (LPS)‐induced inflammation of human keratinocytes (HaCaT). In this experiment, ODP was extracted via the water extraction and fermentation methods, respectively. LPS was then used to induce inflammatory damage in HaCaT cells, and the stimulated cells were treated with different concentrations of ODP. Cell viability was detected by MTT assay, and the concentrations of COX‐2, iNOS, IL‐6, IL‐8, IL‐10 and TNF‐α were determined by enzyme‐linked immunosorbent assay (ELISA). Changes in inflammatory cytokines and related mRNA expression were observed to assess LPS‐induced cell damage. In the experiment, it was found that the LPS stimulation of HaCaT cells can induce cellular inflammatory response, reduce cell viability, increase cell apoptosis and increase the expression of COX‐2, iNOS, IL‐6, IL‐8, IL‐10 and TNF‐α. However, the experimental data shows that ODP can reverse the above results by increasing cell viability, inhibiting cell apoptosis, reducing the expression of the above genes and inactivating antioxidant pathways, which revealed the specific mechanism of ODP repairing LPS‐induced inflammatory damage to Hacat cell. In addition, The experimental results showed that fermentation could improve the anti‐inflammatory effect of ODP. In conclusion, our experimental results indicate that ODP fermented by lactic acid bacteria can be used as an anti‐inflammatory agent.
Primary alveolar soft part sarcoma of the chest wall: A case report
Authors: Salarzaei Omid , Khoroushi Farzaneh , Aminzadeh Behzad , Jafarian Amir Hossein , Ghodsi Alireza , Soleimani Bami Hourieh 
Published: April 2022

AbstractA 26‐year‐old man presented to the emergency department due to headache, nausea, and vomiting. He had a right subclavicular slow‐growing mass. Histopathological evaluation showed alveolar soft part sarcoma. The patient was found to have multiple cerebral and pulmonary metastases. So far, he has got three cycles of brain radiotherapy.
Acute organoaxial gastric volvulus—A dangerous twist
Authors: Chinnappan Justine , Hussain Murtaza S. , Deliwala Smit S. , Bachuwa Ghassan 
Published: April 2022

AbstractAcute gastric volvulus is a rare yet life‐threatening condition with mortality ranging from 30% to 50% if not treated promptly. The stomach rotates on itself causing strangulation precipitating necrosis, cameron lesions, and perforation. Long‐standing paraesophageal hernia is a common cause of organoaxial gastric volvulus.
Cholangitis‐related biliary pneumatosis cysts in the dawning era of routine direct endoscopic visualization of biliary diseases
Authors: Zimmer Vincent 
Published: April 2022

AbstractBiliary pneumatosis has recently been reported in intrahepatic amd extrahepatic bile ducts complicating bacterial cholangitis, as characterized by cholangioscopy. This clinical report adds another case of small‐scale pneumatosis cysts in the common bile duct to the literature. Similary to previously reported cases, the recent patient likewise had a history of acute cholangitis. It might be tempting to speculate that this finding might prove more common than expected in the dawning era of routine use of cholangioscopic characterization of biliary tract diseases.
Cross‐Talks Between Sulfane Sulfur and Thiol at a Zinc(II) Site
Authors: Sahana Tuhin , Kakkarakkal Dhanusree C. , Kundu Subrata 
Published: April 2022

AbstractTransformations of sulfane sulfur compounds (e. g. organic polysulfides (R−Sn−R, n>2) and elemental sulfur (S8)) play pivotal roles in the biochemical landscape of sulfur, and thus supports signaling activities of H2S. Although a number of previous reports illustrate amine mediated reactions of S8 and thiol (RSH) yielding R−Sn−R, this report illustrates that a tripodal [ZnII] complex [(Bn3Tren)ZnII−OH2](ClO4)2 (1) facilitates the reactions of sulfane sulfur and thiol (RSH), thereby offering an amine‐free biologically relevant complementary route. UV‐vis monitoring of the reactions and a set of control experiments underline the definitive role of [ZnII] coordination motif in the reactions of sulfane sulfur (e. g. S8 and R−Sn−R) with RSH. Detailed investigations (UV‐vis, NMR, ESI‐MS, intermediate trapping, and TEMPO radical interference experiments) disclose the key differences in the [ZnII] versus previously known amine mediated routes. Moreover, the persulfide (RSS−) trapping experiments using 1‐fluoro‐2,4‐dinitrobenzene (F‐DNB) reveal the intermediacy of RSS− species in the [ZnII] mediated reactions of sulfane sulfur and thiol, thereby demonstrating [ZnII] assisted persulfidation of thiol in the presence of sulfane sulfur species. Of broader impact, this study underscores the feasible influence of biologically relevant [ZnII] coordination motifs (e. g. carbonic anhydrase) on the sulfane sulfur chemistry in biology.
On‐Chip Chemical Synthesis Using One‐Step 3D Printed Polyperfluoropolyether
Authors: Goralczyk Andreas , Mayoussi Fadoua , Sanjaya Mario , Corredor Santiago Franco , Bhagwat Sagar , Song Qingchuan , Schwenteck Sarah , Warmbold Andreas , Pezeshkpour Pegah , Rapp Bastian E. 
Published: April 2022

AbstractThree‐dimensional (3D) printing has already shown its high relevance for the fabrication of microfluidic devices in terms of precision manufacturing cycles and a wider range of materials. 3D‐printable transparent fluoropolymers are highly sought after due to their high chemical and thermal resistance. Here, we present a simple one‐step fabrication process via stereolithography of perfluoropolyether dimethacrylate. We demonstrate successfully printed microfluidic mixers with 800 µm circular channels for chemistry‐on‐chip applications. The printed chips show chemical, mechanical, and thermal resistance up to 200 °C, as well as high optical transparency. Aqueous and organic reactions are presented to demonstrate the wide potential of perfluoropolyether dimethacrylate for chemical synthesis.
Computational Study of Double Transition Metal Atom Anchored on Graphdiyne Monolayer for Nitrogen Electroreduction
Authors: Hu Li‐Gang , Wang Hong‐Juan , Su Yaqiong 
Published: April 2022

AbstractConverting N2 to NH3 is an essential reaction but remains a great challenge for industries. Developing more efficient catalysts for N2 reduction under mild conditions is of vital importance. In this work, double transition metal atoms (TM=Mo, W, Nb and Ru) anchored on graphdiyne monolayer (TM2@GDY) as electrocatalysts are designed, and the corresponding reaction mechanisms of N2 electroreduction are systematically investigated by means of first‐principles calculations. The results show that the double TM atoms can be strongly anchored on the acetylenic ring of GDY and Ru2@GDY exhibits the highest catalytic activity for NRR with a maximum free energy change of 0.55 eV through the enzymatic pathway. The significant charge transfer between the substrate and the adsorbed N2 molecule is responsible for the superior catalytic activity. This work could provide a new approach for the rational design of double‐atom catalysts for NRR and other related reduction reactions.
Electrophoresis of a highly charged fluid droplet in dilute electrolyte solutions: Analytical Hückel‐type solution
Authors: Tsai Meng‐Yu , Fan Leia , Tseng Jessica , Lin Jason , Tseng Andy , Lee Eric 
Published: April 2022

AbstractAn analytical formula is presented here for the electrophoresis of a dielectric or perfectly conducting fluid droplet with arbitrary surface potentials suspended in a very dilute electrolyte solution. In other words, when the Debye length (κ−1) is very large, or κa1, where κ is the electrolyte strength and a stands for the droplet radius. This formula can be regarded as an extension of the famous Hückel solution valid for weakly charged rigid particles to arbitrarily charged fluid droplets. The formula reduces successfully to the ones obtained by Booth for a dielectric droplet, and Ohshima for a perfectly conducting droplet, both under Debye–Hückel approximation valid for weakly charged droplets. Moreover, the formula is valid for a gas bubble and a rigid solid particle as well. Classic results obtained by Hückel for a rigid particle are reproduced as well. We found that for a dielectric droplet, the more viscous the droplet is, the faster it moves regardless of its surface potential, contrary to the intuition based on the purely hydrodynamic consideration. For a perfectly conducting liquid droplet, on the other hand, the situation is reversed: The less viscous the droplet is, the faster it moves. The presence or absence of the spinning electric driving force tangent to the droplet surface is found to be responsible for it. As a result, an axisymmetric exterior vortex flow surrounding the droplet is always present for a dielectric liquid droplet, and never there for a conducting liquid droplet.
Unraveling the irreversible transformation by nucleophilic substitution: A hint for fully transparent perovskite
Authors: Liang Zihui , Hou Yuchen , Li Jing , Wang Shimin , Li Jin , Wang Kai , Wu Congcong 
Published: April 2022

AbstractMethylamine molecular treatment (MMT) either in precursor ink or final film of perovskite has been widely proposed to trigger either high‐efficiency, room‐temperature, green‐solvent, fast crystallization, and high‐throughput in processing perovskite solar cells but exclusively limited in methylammonium (MA)‐based perovskites, which is due to the reversible exchange between external methylamine (MA0) molecule and the same molecule's cation form (MA+) in the crystallographic A‐site of MA‐based perovskites. Executing MMT into formamidinium (FA)‐based perovskite (e.g., FAPbI3) that has optimal electronic band structure may bring new insights not only in high‐quality FAPbI3 towards higher efficiency but also in manufacturing merits such as fast and low‐temperature processability. By this motivation, we introduced MMT into the processing of FAPbI3 but obtained a new stabilized bleached crystal with complete transparency in the visible range. This can be ascribed to the irreversible reaction between the external MA0 molecule and the larger‐size FA+ cation in the lattice. We systematically investigated the chemical interaction in the MMT‐FAPbI3 system and proposed a nucleophilic substitution mechanism to understand this irreversible transformation. Surprisingly, this highly stable transparent crystal exhibits high transparency with average visible transmission (AVT) of 77.07% and color rendering index (CRI) of 95.81, and shows promising photodetector performance with response time less than 2 ms and on/off ratio of 1.18 × 103 under ultraviolet (UV) radiation, providing a novel and stable transparent candidate for UV photodetector application.image