bluuebunny/crossref_metadata_2025_split huggingface dataset:
Integration of modern computational chemistry and ASPEN PLUS for chemical process design
Authors: Tsai Chang‐Che , Lin Shiang‐Tai 
Published: July 2020

AbstractThermodynamic properties and fluid phase equilibria are crucial for the design and development of a chemical process. However, such data may not always be available, particularly for fine or specialty chemicals. In this work, we evaluate the reliability of using modern computational chemistry combined with recently developed predictive thermodynamic models to provide all the thermodynamic properties required in process design with ASPEN PLUS. Specifically, the G3 method is used for the ideal gas heat capacities and properties of formation, and the PR+COSMOSAC equation of state and COSMO‐SAC activity coefficient model are utilized for the properties and phase behaviors of pure and mixture fluids. These methods are chosen because they do not require any species‐dependent parameters and can, in principle, be applied to any chemical species. For a set of 972 chemicals, it is found that most properties can be predicted with a satisfactory accuracy (less than 10%: critical temperature [5%], critical pressure [10%], critical volume [5%], constant pressure ideal gas heat capacity [5%], and heat of vaporization [10%], except for the acentric factor [33%] and vapor pressure [73%]). Furthermore, the predicted results show little bias suggesting that these theoretically based methods are reliable for new chemicals for which experimental data are not yet available. Our analyses show that better accuracy in the prediction of vapor pressure and formation enthalpy and free energy is necessary for the design of chemical processes without relying on any experimental input. Nonetheless, these methods often provide reliable relative property values (e.g., relative value of normal boiling temperature can be predicted with 94% accuracy), making it possible to screen for new chemicals for improving existing processes.
Prediction of the level of consciousness using pupillometer measurements in patients with impaired consciousness brought to the emergency and critical care center
Authors: Minami Yosuke , Mishima Shiro , Oda Jun 
Published: July 2020

AimWe investigated whether the level of consciousness can be predicted using pupillometer measurements in patients with severe disturbance of consciousness.MethodsPatients with a Glasgow Coma Scale (GCS) of 3–8, except for those after cardiac arrest, were included. Pupillary contraction rate and contraction velocity were each measured using a pupillometer.ResultsThirty‐five patients were analyzed. At the time of discharge or changing hospitals, 16 patients had a GCS score of 3–13 and 19 patients had a GCS score of 14–15. In the non‐sedative group at about the time of arrival at our hospital, average pupillary contraction rates were 18.36% in the GCS 3–13 group and 19.67% in the GCS 14–15 group (P = 0.739), and average pupillary contraction velocities were 1.02 and 1.48, respectively (P = 0.182). Approximately 48 h after arrival, average pupillary contraction rates were 21.18% and 29.27%, respectively (P = 0.058), and average pupillary contraction velocities were 1.37 and 1.91, respectively (P = 0.172). Among the sedative group, at about the time of arrival, average pupillary contraction rates were 8.75% in the GCS 3–13 group and 19.75% in the GCS 14–15 group (P = 0.032). Average pupillary contraction velocities were 0.34 and 1.48, respectively (P = 0.001). Approximately 48 h after arrival, average pupillary contraction rates were 13.50% and 13.50%, respectively (P = 1.00), and average pupillary contraction velocities were 0.80 and 0.82, respectively (P = 0.93).ConclusionsPupillometer measurements could predict level of consciousness of patients with severe consciousness disorder.
Magnesium hydroxide nanoparticles grafted by DOPO and its flame retardancy in ethylene‐vinyl acetate copolymers
Authors: Liu Tingting , Wang Feng , Li Gen , Liu Peng , Gao Chong , Ding Yanfen , Zhang Shimin , Kong Xiangrong , Yang Mingshu 
Published: July 2020

AbstractMagnesium hydroxide (MH) nanoparticles have been considered as an excellent nonhalogen flame‐retardant. However, the drawbacks of easy aggregation and relatively low flame retardancy limit their applications in polymer materials. In this research, MH nanoparticles were successfully grafted by 9,10‐dihydro‐9‐oxa‐10‐phosphaphenanthrene‐10‐oxide (DOPO) through the bridge of vinyl silane coupling agents (WD70). The grafted MH nanoparticles (MH‐WD70‐DOPO) were characterized by Fourier transform infrared spectra, 31P nuclear magnetic resonance spectra, thermogravimetric analysis, transmission electron microscopy, and X‐ray photoelectron spectroscopy spectra. MH‐WD70‐DOPO nanoparticles were incorporated into ethylene‐vinyl acetate copolymer (EVA) matrix by melt blending method. The results indicated that MH‐WD70‐DOPO nanoparticles were much homogenously dispersed in EVA matrix than unmodified MH particles. EVA/MH‐WD70‐DOPO nanocomposites with 51.32 wt% loading showed higher flame retardancy, better mechanical and processing properties compared with EVA/MH‐WD70 sample. These findings could provide a novel method to enhance the flame‐retardant efficiency of inorganic hydroxide flame retardants, while keeping good mechanical and processing properties of polymer materials.
3D‐printing of highly translucent ORMOCER®‐based resin using light absorber for high dimensional accuracy
Authors: Kolb Carina , Lindemann Nils , Wolter Herbert , Sextl Gerhard 
Published: July 2020

AbstractAdditive manufacturing, more specifically digital light processing as a form of vat photopolymerization, has attracted great interest and plays an important role in many different applications. However, it becomes complicated when complex parts with overhangs and/or pores are printed, especially if the part has to be transparent. The aim of this study is to improve the dimensional accuracy in z‐direction of highly translucent 3D‐printed parts. Therefore, ORMOCER® resin‐based materials containing different light absorbers are developed to control the penetration depth of incident light and thereby increase the resolution in z‐direction. Penetration tests are conducted and show that, in the presence of light absorbers, the curing depth can be adjusted while maintaining a high translucency of the printed part. Furthermore, a model part is developed to quantify the overpolymerization in z‐direction and the influence of the absorber. Additionally, properties that are important for future applications, for example in the dental sector, such as mechanical properties and biocompatibility, are investigated yielding promising results. Finally, a complex filigree 3D‐grid structure is fabricated applying the resin‐based absorber material.
Investigation of juvenile angelshark (Squatina squatina) habitat in the Canary Islands with recommended measures for protection and management
Authors: Jiménez‐Alvarado David , Meyers Eva K. M. , Caro Maria B. , Sealey Michael J. , Barker Joanna 
Published: July 2020

Abstract

The identification and effective protection of nursery areas is critical for elasmobranch conservation. Research on the angelshark (Squatina squatina) is in its infancy, and is particularly challenging during the early life stages, in part because of their rarity, but also because of their camouflage and cryptic behaviour.
Focused research on the identification and protection of juvenile angelshark habitat in their stronghold of the Canary Islands has been identified as a priority action to help safeguard the future of this species.
This study combines citizen‐science data, satellite imagery, and focused snorkel surveys to complete a first evaluation of juvenile angelshark habitat in the region, upon which further research can be built.
One confirmed nursery area, 13 potential nursery areas, and 21 beaches needing further study were identified in this study, based on the existing nursery area criteria.
The results were used to develop eight key recommendations on how local and national governments can better protect juvenile angelsharks in the Canary Islands.
Further research is urgently needed to confirm whether other beaches in the archipelago meet the nursery area criteria.
Enhancing local support for tidal energy projects in developing countries: Case study inFlores Timur Regency, Indonesia
Authors: Ramachandran Rohit , Takagi Ken , Matsuda Hirotaka 
Published: July 2020

AbstractTidal energy is a new renewable energy source that can be used to provide electricity to remote islands, while contributing to climate change mitigation. Like all renewable energy projects, public awareness and support are not only crucial for the successful development of marine renewable energy projects too, but also aid the private sector project developers in making long‐term plans. As information about tidal energy is not easily available, public views toward it are not well known, making it challenging for the project developers to strategize implementation strategies. Moreover, the limited studies focusing on such social aspects of tidal energy come from advanced countries, highlighting the lack of focus on cases from developing countries. Our study fulfills this gap by providing a case study focusing on the social aspects of tidal energy in a developing country, which can be utilized by developers for designing their public engagement strategies. We estimate the public support for tidal energy in eastern Indonesia using two methods: (a) stages of development and (b) information provision. Using the first method, we found that support for tidal energy is lower in the initial stages, but it keeps rising once the public can realize the benefits. The second method shows that though people tend to support tidal energy, the role of information provision is dissimilar compared with western cases. Additionally, Probit modeling shows thatAge,Education,Collective Outcome Favorability, and especially,Individual Outcome Favorabilityare the key factors that positively impact the support for tidal energy in eastern Indonesia.
Lipophilic Metabolites of Spartina maritima and Puccinellia maritima Involved in Their Tolerance to Salty Environments
Authors: Faustino Maria V. , Faustino Maria A. F. , Silva Helena , Silva Artur M. S. , Pinto Diana C. G. A. 
Published: July 2020

AbstractSpartina maritima and Puccinellia maritima are two fascinating but underexplored halophytic species, and herein, the chemical profile of their hexane extracts is described. Terpenoids and sterols were the most abundant chemical groups in both species. The second dominant class was alcohols and the third esters of fatty acids. The chemical lipophilic profile of both S. maritima and P. maritima is herein reported for the first time. Through the accomplished data, it is possible to conclude that these species are rich in essential compounds that can be relevant to endorse their use as nutraceuticals. Furthermore, through a principal component analysis, a clear differentiation between the taxa was achieved, which indicates that their response to salinity stress is different. That fact was confirmed by the pathway enrichment analysis, which showed that the induced changes in metabolic pathways vary in each species.
Stereoselective Chromium‐Catalyzed Semi‐Hydrogenation of Alkynes
Authors: Gregori Bernhard J. , Nowakowski Michal , Schoch Anke , Pöllath Simon , Zweck Josef , Bauer Matthias , Jacobi von Wangelin Axel 
Published: July 2020

AbstractChromium complexes have found very little applications as hydrogenation catalysts. Here, we report a Cr‐catalyzed semi‐hydrogenation of internal alkynes to the corresponding Z‐alkenes with good stereocontrol (up to 99/1 for dialkyl alkynes). The catalyst comprises the commercial reagents chromium(III) acetylacetonate, Cr(acac)3, and diisobutylaluminium hydride, DIBAL−H, in THF. The semi‐hydrogenation operates at mild conditions (1‐5 bar H2, 30 °C).
Degradation of Eosin Y in Water by Corona Treatment with a Dielectric Barrier Discharge Plasma
Authors: Abd El-Gelil Gehad M. , Mansour Moustapha S. , Ebrahiem Ebrahiem Esmail , EL-Shazly Ahmed H. , Abou-Gabal Hanaa 
Published: July 2020

AbstractCorona treatment of Eosin Y‐contaminated water by using a dielectric material that covers the ground electrode to avoid spark discharge (causing erosion), reduce charge leakage, and improve the electric field (as stored electrons and charges) was investigated. Elimination of the organic pollutant by gas‐phase discharge above the liquid surface in a point‐to‐plate configuration with multiple needle electrodes was studied. Eosin Y was chosen as model contaminant because of its toxicity and structure that is hard to degrade. Variables such as solution conductivity, dye concentration, pH, air gap, number of needles, and electrode materials were considered. The degree of removal increases with increasing acidity, decreasing concentration, and increasing number of pins.
3D CFD Simulation of Reaction Cells, Cooling Cells, and Manifolds of a Flatbed Reactor for CO2 Methanation
Authors: Ghaib Karim 
Published: July 2020

AbstractThe methanation of CO2 has attracted great interest in recent years as a technology to generate renewable synthetic natural gas and to recycle CO2 from different sectors. The actual development state of a flatbed reactor for the methanation of pure stoichiometric feed gas is presented. Additionally, computational fluid dynamics (CFD)‐based design strategies are introduced which can be applied for the development and optimization of different processing units. The results of the reactor development demonstrate a good heat exchange and flow distribution in the reactor.
Synthesis, Mechanism, and Performance Assessment of Zero‐Valent Iron for Metal‐Contaminated Water Remediation: A Review
Authors: Ullah Sana , Faiz Palwasha , Leng Siwen 
Published: July 2020

AbstractRecently, increased industrial and agriculture activities have resulted in toxic metal ions, which has increased public concern about the quality of surface and groundwater. Various types of physical, biological, and chemical approaches have been developed to remove surface and groundwater metal ions contaminants. Among these practices, zero‐valent iron (ZVI) is the most studied reactive material for environmental clean‐up over the last two decade and so. Although ZVI can remove the contaminants even more efficiently than any other reactive materials. However, low reactivity due to its intrinsic passive layer, narrow working pH, and the loss of hydraulic conductivity due to the precipitation of metal hydroxides and metal carbonates limits its wide‐scale application. The aim of this work is to document properties, synthesis, and reaction mechanism of ZVI for the treatment of metal ions from the surface and groundwater in recent 10 years (2008–2018). So far, different modified techniques such as conjugation with support, bimetal alloying, weak magnetic field, and ZVI/oxidant coupling system have been developed to facilitate the use of ZVI in various environmental remediation scenarios. However, some challenges still remain to be addressed. Therefore, development and research in this field are needed to overcome or mitigate these limitations.
Identification and Genotyping of Transposable Element Insertions From Genome Sequencing Data
Authors: Chu Chong , Zhao Boxun , Park Peter J. , Lee Eunjung Alice 
Published: July 2020

AbstractTransposable element (TE) mobilization is a significant source of genomic variation and has been associated with various human diseases. The exponential growth of population‐scale whole‐genome sequencing and rapid innovations in long‐read sequencing technologies provide unprecedented opportunities to study TE insertions and their functional impact in human health and disease. Identifying TE insertions, however, is challenging due to the repetitive nature of the TE sequences. Here, we review computational approaches to detecting and genotyping TE insertions using short‐ and long‐read sequencing and discuss the strengths and weaknesses of different approaches. © 2020 Wiley Periodicals LLC.
Ex Vivo Whole Nerve Electrophysiology Setup, Action Potential Recording, and Data Analyses in a Rodent Model
Authors: Sun Sharon , Delgado Jorge , Behzadian Negin , Yeomans David , Anderson Thomas Anthony 
Published: July 2020

AbstractEx vivo rodent whole nerves provide a model for assessing the effects of interventions on nerve impulse transmission and consequent sensory and/or motor function. Nerve impulse transmission can be measured through sciatic nerve compound action potential (CAP) recordings. However, de novo development and implementation of an ex vivo whole nerve resection protocol and an electrophysiology setup that retains nerve viability, that produces low noise CAP signals, and that allows for data analysis is challenging. Additionally, some of the existing literature lacks detail and accuracy and may be out of date. This article describes detailed protocols for rodent ex vivo sciatic nerve dissection and handling; importance of an optimal physiologic solution; computer‐aided designs for 3D printing of readily adaptable ex vivo rodent whole nerve electrophysiology chambers; construction of low‐cost, effective suction electrodes; setup and use of nerve stimulators and amplifiers; acquisition of low noise, small voltage CAP data and digital conversion; use of software for data analyses of CAP components; and tips for troubleshooting. © 2020 Wiley Periodicals LLC.Basic Protocol 1: Electrophysiology wiring and hardware setupSupport Protocol 1: 3D printing an electrophysiology chamberSupport Protocol 2: Building suction electrodesBasic Protocol 2: Sciatic nerve dissection and compound action potential recordingBasic Protocol 3: Data export and analysisSupport Protocol 3: Preparation of HEPES‐buffered physiologic solution
Oxygen Vacancy‐rich Ni/NiO@NC Nanosheets with Schottky Heterointerface for Efficient Urea Oxidation Reaction
Authors: Ji Xinyang , Zhang Yongxia , Ma Zhuo , Qiu Yunfeng 
Published: July 2020

AbstractH2 production via electrocatalytic water splitting is greatly hindered by the sluggish oxygen evolution reaction (OER). The urea oxidation reaction (UOR) draws specific attention not only because of its lower theoretical voltage of 0.37 V compared with OER (1.23 V), but also for treating sewage water. Herein, Ni/NiO nanosheets with an ultrathin N‐doped C layer containing a Schottky Ni and NiO heterointerface is constructed. Because of the self‐driven charge redistribution at the heterointerface, janus charge domains are successfully created to drive the cleavage of urea molecules. Meanwhile, the synergistic effect between N‐doped C and Ni/NiO restrains the deactivation of active sites in alkaline solution. The catalyst displays 1.35 V for UOR at 10 mA/cm2, 0.27 V lower than that of OER. The final potential increase is only 2 mV after long‐term stability test of 12 h for UOR, much smaller than the uncoated sample (38 mV). The present work shows that C‐coated transition metal nanomaterials with oxygen vacancies and a Schottky heterointerface are promising candidates for simultaneously boosting UOR with both high activity and long‐term stability.
Synergistic Effect of Pendant N Moieties for Proton Shuttling in the Dehydrogenation of Formic Acid Catalyzed by Biomimetic IrIII Complexes
Authors: Wang Wan‐Hui , Wang Hong , Yang Yajing , Lai Xiaoling , Li Yang , Wang Jiasheng , Himeda Yuichiro , Bao Ming 
Published: July 2020

AbstractFormic acid (FA) is among the most promising hydrogen storage materials. The development of efficient catalysts for the dehydrogenation of FA via molecular‐level control and precise tuning remains challenging. A series of biomimetic Ir complexes was developed for the efficient dehydrogenation of FA in an aqueous solution without base addition. A high turnover frequency of 46510 h−1 was achieved at 90 °C in 1 m FA solution with complex 1 bearing pendant pyridine. Experimental and mechanistic studies revealed that the integrated pendant pyridine and pyrazole moieties of complex 1 could act as proton relay and facilitate proton shuttling in the outer coordination sphere. This study provides a new strategy to control proton transfer accurately and a new principle for the design of efficient catalysts for FA dehydrogenation.
Recent Advances in the Catalytic Depolymerization of Lignin towards Phenolic Chemicals: A Review
Authors: Liu Xudong , Bouxin Florent P. , Fan Jiajun , Budarin Vitaliy L. , Hu Changwei , Clark James H. 
Published: July 2020

AbstractThe efficient valorization of lignin could dictate the success of the 2nd generation biorefinery. Lignin, accounting for on average a third of the lignocellulosic biomass, is the most promising candidate for sustainable production of value‐added phenolics. However, the structural alteration induced during lignin isolation is often depleting its potential for value‐added chemicals. Recently, catalytic reductive depolymerization of lignin has appeared to be a promising and effective method for its valorization to obtain phenolic monomers. The present study systematically summarizes the far‐reaching and state‐of‐the‐art lignin valorization strategies during different stages, including conventional catalytic depolymerization of technical lignin, emerging reductive catalytic fractionation of protolignin, stabilization strategies to inhibit the undesired condensation reactions, and further catalytic upgrading of lignin‐derived monomers. Finally, the potential challenges for the future researches on the efficient valorization of lignin and possible solutions are proposed.
Hybridization of Fossil‐ and CO2‐Based Routes for Ethylene Production using Renewable Energy
Authors: Ioannou Iasonas , D'Angelo Sebastiano C. , Martín Antonio J. , Pérez‐Ramírez Javier , Guillén‐Gosálbez Gonzalo 
Published: July 2020

AbstractCarbon capture and utilization (CCU) has recently gained broad interest in the chemical industry. Direct electro‐ and thermocatalytic technologies are currently the focus of intense research, where the former employs electricity directly to reduce the CO2 molecule, while the latter comprises hydrogenation of CO2 in tandem with electrocatalytic water splitting. So far, it remains unclear which of the two is superior, yet this information is considered critical. Focusing on the platform chemical ethylene, the two CCU routes were compared using state‐of‐the‐art performances with the fossil technology considering different power and CO2 sources. The thermo‐route was found to be, at present, economically and environmentally better, yet under the same electrolyzer efficiencies, the electro‐route would become superior. CCU routes could substantially improve the carbon footprint of the fossil ethylene (by 236 %) while decreasing at the same time impacts on human health, ecosystem quality, and resources (64, 140, and 80 %, respectively). However, they are economically unattractive even when considering externalities (indirect cost of environmental impacts), that is, 1.7‐ to 3.9‐fold more expensive compared to the current fossil‐based analogue. Acknowledging this limitation, the concept of hybridization was applied as a means to smooth the transition towards more sustainable chemicals. Accordingly, it was found that an optimal hybrid plant could produce carbon‐neutral (cradle‐to‐gate) ethylene with a premium of only 30 % over the current market prices by judiciously combining CCU routes with fossil technologies.