bluuebunny/crossref_metadata_2025_split huggingface dataset:
Re‐establishing the paradigm for evaluating halide salt compatibility to study commercial chloride salts at 600°C–800°C
Authors: Pint Bruce A. , McMurray Jake W. , Willoughby Adam W. , Kurley J. Matthew , Pearson Samuel R. , Lance Michael J. , Leonard Donovan N. , Meyer Harry M. , Jun Jiheon , Raiman Stephen S. , Mayes Richard T. 
Published: April 2019

AbstractChloride salts are one candidate for a >700°C concentrating solar power (CSP) cycle, however, many reports from the literature suggest very high reaction rates between chloride salts and structural alloys. Historically, a specific methodology was established for evaluating halide salt compatibility based on solution kinetics. This study returned to that paradigm where the salts are purified and evaluated in sealed capsules before moving to a flowing experiment to determine a true corrosion rate in a temperature gradient for a commercial K–Mg–Na chloride salt. Isothermal testing focused on Ni‐based alloys 230 and 600 at 600°C–800°C. The results indicated there were promising combinations of salt chemistry, temperature, and alloy composition that reduce the extent of reaction. The results of the first monometallic thermal convection loop of alloy 600 run for 1,000 hr with a peak temperature of 700°C showed low attack with rates ≤9 µm/yr.
Feasibility of utilizing 2304 duplex stainless steel rebar in seawater concrete: Passivation and corrosion behavior of steel rebar in simulated concrete environments
Authors: Shang Baihui , Ma Yuantai , Meng Meijiang , Li Ying 
Published: April 2019

AbstractThe feasibility of using 2304 duplex stainless steel rebar in seawater concrete was determined by studying the passivation and corrosion behavior of steel in solutions simulated curing and service stage of concrete, respectively. The results demonstrate that 2304 duplex stainless steel rebar could be used with seawater concrete because of a stable passive film formed on the steel surface during the curing stage of concrete even in the presence of 2 M chloride ions. However, due to the synergistic effect of concrete carbonation, the rebar suffered a corrosive attack by chloride due to the lack of OH− inhibition.
Intercorrelation Limits in Molecular Descriptor Preselection for QSAR/QSPR
Authors: Rácz Anita , Bajusz Dávid , Héberger Károly 
Published: April 2019

AbstractQSAR/QSPR (quantitative structure‐activity/property relationship) modeling has been a prevalent approach in various, overlapping sub‐fields of computational, medicinal and environmental chemistry for decades. The generation and selection of molecular descriptors is an essential part of this process. In typical QSAR workflows, the starting pool of molecular descriptors is rationalized based on filtering out descriptors which are (i) constant throughout the whole dataset, or (ii) very strongly correlated to another descriptor. While the former is fairly straightforward, the latter involves a level of subjectivity when deciding what exactly is considered to be a strong correlation. Despite that, most QSAR modeling studies do not report on this step. In this study, we examine in detail the effect of various possible descriptor intercorrelation limits on the resulting QSAR models. Statistical comparisons are carried out based on four case studies from contemporary QSAR literature, using a combined methodology based on sum of ranking differences (SRD) and analysis of variance (ANOVA).
Autonomic neurophysiologic implications of disorders comorbid with bladder pain syndrome vs myofascial pelvic pain
Authors: Chelimsky Gisela G. , Yang Sheng , Sanses Tatiana , Tatsuoka Curtis , Buffington C. A. Tony , Janata Jeffrey , McCabe Patrick , Dombroski Mary‐Alice , Ialacci Sarah , Hijaz Adonis , Mahajan Sangeeta , Zolnoun Denniz , Chelimsky Thomas C. 
Published: April 2019

AimsThe neuropathophysiology of a debilitating chronic urologic pain condition, bladder pain syndrome (BPS), remains unknown. Our recent data suggests withdrawal of cardiovagal modulation in subjects with BPS, in contrast to sympathetic nervous system dysfunction in another chronic pelvic pain syndrome, myofascial pelvic pain (MPP). We evaluated whether comorbid disorders differentially associated with BPS vs MPP shed additional light on these autonomic differences.MethodsWe compared the presence and relative time of onset of 27 other medical conditions in women with BPS, MPP, both syndromes, and healthy subjects. Analysis included an adjustment for multiple comparisons.ResultsAmong 107 female subjects (BPS alone = 32; BPS with MPP = 36; MPP alone = 9; healthy controls = 30), comorbidities differentially associated with BPS included irritable bowel syndrome (IBS), dyspepsia, and chronic nausea, whereas those associated with MPP included migraine headache and dyspepsia, consistent with the distinct autonomic neurophysiologic signatures of the two disorders. PTSD (earliest), anxiety, depression, migraine headache, fibromyalgia, chronic fatigue, and IBS usually preceded BPS or MPP. PTSD and the presence of both pelvic pain disorders in the same subject correlated with significantly increased comorbid burden.ConclusionsOur study suggests a distinct pattern of comorbid conditions in women with BPS. These findings further support our hypothesis of primary vagal defect in BPS as compared with primary sympathetic defect in MPP, suggesting a new model for chronic these pelvic pain syndromes. Chronologically, PTSD, migraine, dysmenorrhea, and IBS occurred early, supporting a role for PTSD or its trigger in the pathophysiology of chronic pelvic pain.
Conservative discretizations and parameter‐robust preconditioners for Biot and multiple‐network flux‐based poroelasticity models
Authors: Hong Qingguo , Kraus Johannes , Lymbery Maria , Philo Fadi 
Published: April 2019

SummaryThe parameters in the governing system of partial differential equations of multiple‐network poroelasticity models typically vary over several orders of magnitude, making its stable discretization and efficient solution a challenging task. In this paper, we prove the uniform Ladyzhenskaya–Babuška–Brezzi (LBB) condition and design uniformly stable discretizations and parameter‐robust preconditioners for flux‐based formulations of multiporosity/multipermeability systems. Novel parameter‐matrix‐dependent norms that provide the key for establishing uniform LBB stability of the continuous problem are introduced. As a result, the stability estimates presented here are uniform not only with respect to the Lamé parameter λ but also to all the other model parameters, such as the permeability coefficients Ki; storage coefficients
; network transfer coefficients βi j,i,j = 1,…,n; the scale of the networks n; and the time step size τ. Moreover, strongly mass‐conservative discretizations that meet the required conditions for parameter‐robust LBB stability are suggested and corresponding optimal error estimates proved. The transfer of the canonical (norm‐equivalent) operator preconditioners from the continuous to the discrete level lays the foundation for optimal and fully robust iterative solution methods. The theoretical results are confirmed in numerical experiments that are motivated by practical applications.
Molecular Dynamics Insights for Screening the Ability of Polymers to Remove Pesticides from Water
Authors: Estrada F. G. A. , Marques J. M. C. , Valente A. J. M. 
Published: April 2019

AbstractThe use of pesticides in agriculture is known to have environmental impacts, namely it leads to underground and spring water contamination. Thus, it turns out that nowadays general‐endeavor towards the sustainability of farmer production requires novel strategies to capture pesticides from water and soils. We propose a methodology based on molecular dynamics simulations to identify polymers that are potentially featured to be applied for pesticide remediation in water and soils. We have employed cymoxanil (CYM), glufosinate ammonium (GLF), imidacloprid (IMI) and mancozeb (MAN) as pesticides, and have tested polymers with different characteristics as removing agents. Specifically, we have investigated oligomers of polypropylene (PP), poly(acrylic acid) protonated (PAAH) and deprotonated (PAA), and chitosan protonated (CTH) and deprotonated (CT). It has been found that all oligomers show a certain degree of selectivity concerning the interaction with the tested pesticides.
Hugely enhanced flame retardancy and smoke suppression properties of UHMWPE composites with silicone‐coated expandable graphite
Authors: Wang Huaming , Cao Jingshi , Luo Fubin , Cao Changlin , Qian Qingrong , Huang Baoquan , Xiao Liren , Chen Qinghua 
Published: April 2019

In this paper, silicone‐coated intumescent flame retardants was prepared by an efficient and simple approach, aiming at enhancing the flame‐retardant efficiency and smoke suppression properties. The surface of expandable graphite (EG) was treated prior to the coverage of nonflammable silicone. The resultant silicone‐modified EG hybrid (SEG) was combined with ammonium polyphosphate (APP) and applied as a flame‐retardant and smoke‐suppressant for ultrahigh molecular weight polyethylene (UHMWPE). Compared with UHMWPE/APP/EG (with 15 wt% APP/EG), UHMWPE/APP/SEG (with 15 wt% APP/SEG) gives decrement by 18.5% in the peaks of the heat release rate, 6.33% in total heat release and 13.6% in total smoke release, whereas increment by 23% in tensile strength and 12.1% in elongation at break, respectively. It is suggested that the introduction of silicone on the surface of EG can improve the interfacial compatibility between EG and UHMWPE. Moreover, it can lead to forming more char residue and reducing the release of smoke particulates during combustion process of the composites.
Utility of thromboelastography for the diagnosis of von Willebrand disease
Authors: Regling Katherine , Kakulavarapu Srikruthi , Thomas Ronald , Hollon Wendy , Chitlur Meera B. 
Published: April 2019

AbstractVon Willebrand disease (VWD) is an inherited bleeding disorder that is caused by a quantitative or qualitative deficiency of von Willebrand factor (VWF). The National Heart, Lung, and Blood Institute (NHLBI) guidelines for the diagnosis of VWD state that a VWF activity (VWF:RCo) of <30 IU/dL or <50 IU/dL with symptoms of clinical bleeding are consistent with the diagnosis of VWD. However, current gold‐standard diagnostic testing takes days to have complete results. Thromboelastography (TEG) is a testing method that provides a graphical trace that represents the viscoelastic changes seen with fibrin polymerization in whole blood, therefore providing information on all phases of the coagulation process. This study describes the TEG characteristics in 160 patients who presented for workup of a bleeding disorder and a subset of those were subsequently diagnosed with VWD. The TEG parameters, K‐time (representing the dynamics of clot formation) and the maximal rate of thrombus generation (MRTG), were found to be sensitive in detecting patients with VWF:RCo <30 IU/dL. The TEG, unlike VWF:RCo, can be done in real time, and results are available to the clinician within an hour. This will definitely be beneficial in acute situations such as evaluation of and management of acute bleeding in patients with acquired deficiencies of VWF and may play an important role in the surgical management of patients with VWD.
Risk of second breast cancer events with chronic opioid use in breast cancer survivors
Authors: Boudreau Denise M. , Chen Lu , Yu Onchee , Bowles Erin J. Aiello , Chubak Jessica 
Published: April 2019

AbstractPurposeOpioids may increase cancer risk and progression through multiple pathways. Our objective was to estimate the association between chronic opioid use and risk of second breast cancer events (SBCEs).MethodsCohort study of women greater than or equal to 18 years, diagnosed with early stage breast cancer between January 1, 1990, and December 31, 2008, and enrolled in a large health plan for 1+ years before and after (unless died) diagnosis. SBCEs were defined as evidence of recurrence or second primary breast cancer in the medical chart. Chronic opioid use was defined as 75+ days of use in any moving 90‐day window after breast cancer diagnosis and varied to 150+ days in a 180‐day window in a sensitivity analysis. Using Cox proportional hazards models, we estimated hazard ratios (HRs) and 95% confidence intervals (CIs) for SBCE and components of SBCE by chronic opioid use.ResultsAlmost 10% met the criteria for chronic use and almost a third of users were taking opioids for greater than 3 years. Risk of SBCEs (HR = 1.20; 95% CI, 0.85‐1.70), including second primary breast cancer (HR = 1.38; 95% CI, 0.71‐2.70), was nonsignificantly higher among chronic users vs nonchronic/nonusers. The HR for recurrence was 1.14 (95% CI, 0.76‐2.70). Results of the sensitivity analyses on longer opioid use does support an association with SBCE or recurrence.ConclusionThis first US‐based study on chronic opioid use and cancer outcomes provides some reassurance on safety. However, the question warrants further exploration in other populations and settings.
Polyaniline modified mesoporous titanium dioxide that enhances oxo‐biodegradation of polyethylene films for agricultural plastic mulch application
Authors: Xu Jiezhen , Wang Xiao , Yuan Xiaoming , Tao Junjie , Peng Shujing , Yang Wei , Dong Xianming , Zhang Chaoqun , Luo Ying 
Published: April 2019

AbstractMesoporous titanium dioxide (M‐TiO2) nanoparticles were successfully prepared followed by chemical modification with different contents of polyaniline (PANI/M‐TiO2) and were used to accelerate the photo‐oxidation and biodegradation process of low‐density polyethylene (LDPE) film. The influence of these additives as a pro‐oxidant additive on the accelerated degradation of LDPE was investigated by photocatalytic oxidation under UV light irradiation and biodegradation with fungal strains. It was found that the as‐prepared PANI modified M‐TiO2 particles exhibited an obvious light response from 400 to 800 nm which can improve the utilization of solar light. Compared with M‐TiO2, PANI/M‐TiO2 exhibited better photocatalytic performance when irradiated under UV light and the subsequent biodegradation efficiency was enhanced. Enhancement of the photocatalytic performance of PANI/M‐TiO2 could be attributed to good dispersibility and compatibility of PANI/M‐TiO2 in the LDPE matrix, a narrow band gap, effective separation of photogenerated electron–hole pairs and the chromophoric group of PANI which was used as a photosensitizer in the LDPE/PANI/M‐TiO2 composite film. © 2019 Society of Chemical Industry
Technological revolution, sustainability, and development in Africa: Overview, emerging issues, and challenges
Authors: Amankwah‐Amoah Joseph 
Published: April 2019

AbstractThe paper examines the silent technological revolution in sub‐Saharan Africa focusing on emerging issues and challenges. In view of the centrality of technology diffusion in fostering local innovations and economic development in developing countries, it is surprising that our understanding of the challenges and opportunities in scaling‐up technologies remains limited. This paper capitalises on the ongoing silent technological revolution in sub‐Saharan Africa to present an overview of how new technologies have been adopted and utilised to achieve sustainability. The study identified a host of factors such as weak regulatory enforcement systems, lack of financial credit availability, and limited banking services, which have created conditions for technological innovations such as mobile phone‐based banking, mPedigree, “cardiopad,” and M‐PEPEA to emerge. The public policy implications and directions for future research are identified and examined.
Palladium Impregnated Amine Co‐condensed Hexagonal Mesoporous Silica: A Novel Catalyst in Tailoring Suzuki and Heck Coupling Reactions in Base Free Condition
Authors: Paramita Das Prangya , Prabhakaran Vinod C , Nanda Samik , Sen Debasis , Chowdhury Biswajit 
Published: April 2019

AbstractPalladium impregnated amine co‐condensed hexagonal mesoporous silicas (HMS−X) were synthesized (sol‐gel process) using different amines (Ethylene diamine and pyridine) of various concentrations (0.25 equiv. and 2 equiv.). The effect of amine concentration on the local structure of hexagonal mesoporous silica was studied. The catalyst shows excellent catalytic activity and high TOF towards both Suzuki and Heck coupling reactions without using any base in reaction medium with the solvent DMF:water in (1:1) ratio. The catalyst was reused and it was recyclable up to three cycle without any appreciable loss of activity and the kinetics of the reaction varying different parameters also have been studied thoroughly.
Synthesis and Catalytic Properties of a Sandwich‐Type Tungstogermanate [Co4(H2O)2(GeW9O34)2]12−
Authors: Xu Li , Tian Hongrui , Lu Ying , Li Xiaohui , Sun Xiuwei , Zhang Zhong , Dang Tianyi , Liu Shuxia 
Published: April 2019

AbstractA sandwich‐type tungstogermanate, namely, {H2[Co(2,2′‐bpy)3][Co(2,2′‐bpy)]2[Co(2,2′‐bpy)2(H2O)]2[Co4(H2O)2(Ge‐W9O34)2]}⋅4H2O (1) was isolated by hydrothermal method. 1 has been identified by single crystal X‐ray diffraction, elemental analysis, thermogravimetric analysis, powder X‐ray diffraction and FTIR. Structural analysis revealed that 1 was composed of sandwich‐like polyoxoanion [Co4(H2O)2(GeW9O34)2]12− and two [Co(2,2’‐bpy)]2+ and two [Co(2,2’‐bpy)2(H2O)]2+ units. 1 showed excellent Lewis acid catalytic activity for synthesis of cyclohexanone glycol ketal with 98% conversion. The energy gap (Eg) of 1 was 1.67 eV indicating 1 is a semiconductor material and its photodecomposition rate of RhB was 99%. In addition, the magnetic properties showed that antiferromagnetic interactions exist between Co2+ ions.
Comparison of N‐Hydroxy Compounds as Mediators in Laccase‐Catalysed Decolorization of Indigo Carmine
Authors: Kushch Olga V. , O. Iryna , Hordieieva  , Zosenko Olha O. , Shendrik Alexander N. 
Published: April 2019

AbstractA comparative study of N‐hydroxy compounds – violuric acid, 1‐hydroxybenzotriazole and N‐hydroxyphthalimide as the redox mediators during laccase‐catalyzed Indigo Carmine decolorization has been carried out. It is shown that the enzymatic oxidation of N‐hydroxy‐mediators to radicals >N‐O•, which act as a real oxidizing agent for indigo carmine, is a rate‐limiting stage. The effectiveness of N‐hydroxy compounds as the mediators in the Indigo Carmine decolorization in the presence of laccase Trametes versicolor increases in the following order: N‐hydroxyphthalimide < 1‐hydroxybenzotriazole < violuric acid. The main reason for the low activity of N‐hydroxyphthalimide is the low rate of generation of phthalimide‐N‐oxyl radicals in the process of oxidation by laccase of N‐hydroxyphthalimide, which is confirmed by inhibition of the studied process by ascorbic acid. The initiation rate corresponds to the total process rate and is equal to 4.20×10−8, 2.82×10−8, 2.90×10−9 M s−1 with the participation of violuric acid, 1‐hydroxybenzotriazole and N‐hydroxyphthalimide, respectively.
Probing the Mechanism of CAL‐B‐Catalyzed aza‐Michael Addition of Aniline Compounds with Acrylates Using Mutation and Molecular Docking Simulations
Authors: Gu Bo , E Hu Zu− , Yang Zeng‐Jie , Li Jun , Zhou Zi‐Wen , Wang Na , Yu Xiao‐Qi 
Published: April 2019

AbstractCAL−B (Lipase B from Candida antarctica) catalyzed aza‐Michael addition of a set of aniline compounds with acrylates under mild conditions was described. A systematic study allowed to determine the appropriate solvent, enzyme loading, reaction temperature and time. In order to speculate and verify its mechanism, the wild‐type and three mutants (S105 A, H224 A and I189 A) of CAL−B were expressed. Some control experiments demonstrated the active site was responsible for the enzymatic process, in which Ser105 and His224 played a crucial role. Besides, the mutation of Ile189 also affected its activity a lot. Based on these results, a docking experiment was performed to speculate the mechanism: the oxyanion hole (Thr40 and Gln106) of the active site activated the acrylates and stabilized the transition states. The Ile189 residues, as an important part of active cavity, could form a strong hydrophobic interaction with substrates. And the Ser105 and His224 residues were responsible for proton transfer during the catalytic process. This would help to understand the promiscuity of CAL−B, and provide ideas to design novel enzyme to improve the efficiency of its promiscuity.
A Stable Amine‐Functionalized Microporous Metal–Organic Framework for Thermodynamically and Kinetically Selective Gas Separations
Authors: Tian Yuanyuan , Mu Bin , Li Bo , Li Xing , Xu Wei , Lin Yichao 
Published: April 2019

AbstractAn amine‐functionalized microporous metal‐organic framework (MOF)capable of thermodynamically capturing CO2 from flue gas/natural gas and kinetically separating n‐butane from iso‐butane is reported. The compound, Co2(abim)(im)3 (abim=2‐aminobenzimidazole, im=imidazole) is both thermally and chemically robust. According to our computational modeling, it has a sharp pore size distribution with a pore diameter of ∼4.9 Å. Two functionalities are proposed for this new compound: the basic amine groups provide higher affinity to acidic CO2 molecules than N2 and CH4 based on a thermodynamic mechanism which is demonstrated by the single component measurements and binary gas mixture breakthrough experiments; the pore aperture is optimal for the kinetic separation of n‐butane and iso‐butane which have kinetic diameters of 4.3 and 5.0 Å, respectively, which is confirmed from the pressure decay measurements and the breakthrough experiment. The new MOF is promising to simultaneously confront the challenges in both CO2 capture and the separation of n‐butane from iso‐butane in industrial practice.
Narrow‐Band Red‐Emitting Phosphor K2SiF6:Mn4+: HF‐Free Synthesis, Surface Modification, and Application for Warm White LEDs
Authors: Yang Lei , Wang Song , Wang Yige , Wang Jing 
Published: April 2019

AbstractNarrow‐band red‐emitting fluoride phosphors with Mn4+‐doped are used as WLED backlight display source with its unique advantages. Its synthesis involving HF and its humidity‐sensitive feature hinder the application in white LED. Here, we synthesized the fluoride phosphors K2SiF6:Mn4+ in a HF‐free environment and improved the chemical stability. Soaked in water for 6 h, the emission intensity of modified phosphor was measured to maintain 86% of the original state compared with that of K2SiF6:Mn4+ which was kept at 72%. The as‐synthesized phosphor has an excellent color stability and thermal quenching behavior within the temperature range of 298–498 K. The white light‐emitting devices fabricated with encapsulated KSFM phosphor demonstrated the correlated color temperature (CCT) of 3334 K, color render index (CRI) of 88.91, chromaticity coordinates of (0.4176, 0.402). These considerable capabilities exhibit that this phosphor qualifies excellent performance for application in warm white LED.