bluuebunny/crossref_metadata_2025_split huggingface dataset:
Estimation of the proportion of treatment effect explained by a high‐dimensional surrogate
Authors: Zhou Ruixuan Rachel , Zhao Sihai Dave , Parast Layla 
Published: February 2022

AbstractClinical studies examining the effectiveness of a treatment with respect to some primary outcome often require long‐term follow‐up of patients and/or costly or burdensome measurements of the primary outcome of interest. Identifying a surrogate marker for the primary outcome of interest may allow one to evaluate a treatment effect with less follow‐up time, less cost, or less burden. While much clinical and statistical work has focused on identifying and validating surrogate markers, available approaches tend to focus on settings in which only a single surrogate marker is of interest. Limited work has been done to accommodate the high‐dimensional surrogate marker setting where the number of potential surrogates is greater than the sample size. In this article, we develop methods to estimate the proportion of treatment effect explained by high‐dimensional surrogates. We study the asymptotic properties of our proposed estimator, propose inference procedures, and examine finite sample performance via a simulation study. We illustrate our proposed methods using data from a randomized study comparing a novel whey‐based oral nutrition supplement with a standard supplement with respect to change in body fat percentage over 12 weeks, where the surrogate markers of interest are gene expression probesets.
Mesoporous Cu Catalysts for Dimethyl Oxalate Selective Hydrogenation: Impact of the Cu/Al interface on the Textural Properties and Catalytic Behavior
Authors: Kong Xiangpeng , You Xinming , Yuan Peihong , Wang Man , Wu Yuehuan , Wang Ruihong , Chen Jiangang 
Published: February 2022

AbstractIn this paper, mesoporous monometallic Cu catalysts reinforced by the Al3+ dopants with different chemical features were successfully synthesized by controlling the preparation process. The N2‐Adsorption/Desorption, XRD, H2‐TPR, SEM, TEM, H2‐TPD and XPS were conducted to explore the structure evolution of the as‐synthesized samples focusing on the interface effect between Cu nano‐particles (NPs) and Al3+ dopants. It is found that the precipitants used for preparing precursors show drastically effect on the Al3+ chemical form and Cu/Al bonding manners of the as‐synthesized CuAl catalysts, further determining the resultant physicochemical properties and catalytic behavior in dimethyl oxalate (DMO) hydrogenation. In gas‐phase DMO hydrogenation, 98.0 % ethylene glycol (EG) and 90.0 % ethanol (EtOH) yield from DMO selective hydrogenation can be achieved over the CuAl catalyst by regulating the reaction temperature. The correlation between the catalytic behavior and physicochemical features shows that the surface Cu+ sites generated in the Cu/(hydr)oxide interface should be essential for DMO selective hydrogenation in presence of the adequate Cu0 sites. Additionally, the Cu−O−Al patterns in the Cu/Al interface intend to promote more electron transferred from the Al3+ dopants to Cu species through the O bridging, facilitating the CuAl(O) stronger Cu/Al interaction than that of the CuAl(C) catalyst in form of Cu−Al−OH mode. Thus, the Cu NPs growth of the CuAl(O) catalyst was effectively retarded, favoring enhanced catalytic stability.
Synthesis of CuO‐Loaded Ceria Hollow Spheres for Catalytic CO Oxidation
Authors: Hu Jing , Wei Fucheng , Hu Xingyu , Xu Jianying , Deng Weijun 
Published: February 2022

AbstractCopper‐ceria has been widely investigated as an active heterogeneous catalyst for CO oxidation reaction. Herein we report a reliable synthesis of CuO loaded ceria hollow spheres (CHS‐CuO) which show an outstanding performance of 6.1712 μmolCO⋅gcat−1⋅s−1 CO consumption rate at 120 °C over other reported ceria‐based catalysts for the CO oxidation reaction. The performance is superior to CuO loaded ceria nanoparticles (CNP‐CuO) and ceria hollow spheres (CHS), due to hollow structure, large surface area, more adsorptive oxygen and subsequent lower activation energy. TEM images reveal CuO nanoparticles are uniformly dispersed on the surface of ceria hollow spheres. XPS investigation shows that Cu2+ is the dominant copper species in CHS‐CuO. The synthesis reliability is demonstrated with the case of Ag loaded CHS fabrication. The reported strategy enables the fabrication of similar bimetal hollow spheres, holding good promise for various heterogeneous catalysis.
Structural Modification of Saccharin Containing 2‐Aminothiazole As Potential Fungicidal Agents
Authors: Zhang Tianyuan , You Shuyan , Zheng Shumin , Huang Danling , Cheng Yong‐Xian 
Published: February 2022

AbstractA series of saccharin derivatives containing 2‐ aminothiazole scaffold were designed, synthesized, and characterized by 1H NMR, 13C NMR, and HRMS. The fungicidal activities of these novel compounds against Botrytis cinerea, Curvularia lunata, and Rhizoctonia solani were evaluated. The results indicated that N‐(4‐((1,1‐dioxido‐3‐oxobenzo[d]isothiazol‐2(3H)‐yl) methyl) thiazol‐2‐yl) acrylamide (HST3) displayed potential fungicidal activities against C. lunata, and R. solani with IC50 values of 15.0 mg/L and 12.9 mg/L respectively, which possessed higher fungicidal activity than commercial products hymexazol and amicarthiazol. Moreover, N‐(4‐((1,1‐dioxido‐3‐oxobenzo[d]isothiazol‐2(3H)‐yl) methyl) thiazol‐2‐yl)‐4‐methoxybenzamide (HST9) possessed an IC50 value of 1.1 mg/L against B. cinerea, superior to hymexazol, amicarthiazol, and carboxin. Besides, the superficial structure‐activity relationship was discussed. Furthermore, molecular docking result suggest that SDH enzyme might be one of the action targets of title compounds.
An Efficient Thiol and Trifluoromethanesulfonyl Difunctional Sulfonated Mesoporous Polydivinylbenzene Solid Acid: Cooperative Effect of Steric Hindrance and Acidity
Authors: Wei Ning , Zhang Yi , Chen Tong , Wang Gongying 
Published: February 2022

AbstractFor acid‐catalyzed chemical reactions with forming isomers of the target product, the isomer by‐products cannot be well inhibited only by adjusting the acid properties. At this point, it is an effective strategy to design functional acid catalysts to decrease by‐products through increasing the steric hindrance of forming isomer by‐products. In this paper, thiol and trifluoromethanesulfonyl functional sulfonated mesoporous polydivinylbenzene solid acids were prepared. The Bisphenol‐A synthesis reaction was used as a probe reaction to verify the cooperative effect of thiol and trifluoromethanesulfonyl on the catalytic performance of prepared solid acids. The results confirmed that thiol functionalizing sulfonated mesoporous polydivinylbenzene solid acid could reduce the by‐product o′p‐bisphenol‐A through steric hindrance effect and then improved the selectivity of the target product p′p‐bisphenol‐A. Trifluoromethanesulfonyl functionalizing sulfonated mesoporous polydivinylbenzene could promote the catalytic efficiency and the selectivity of p′p‐bisphenol‐A by enhancing the acidity of solid acids. Thiol and trifluoromethanesulfonyl difunctional sulfonated mesoporous polydivinylbenzene (PDVB‐SO2CF3‐SO3H‐SH) had the optimal catalytic performance due to the cooperative effect of steric hindrance and strong acidity. The phenol conversion of 37 % and the p′p‐bisphenol‐A selectivity of 97 % were obtained over PDVB‐SO2CF3‐SO3H‐SH under 90 °C for 4 h.
A Precise Molecular Design to Achieve ACQ‐to‐AIE Transformation for Developing New Mechanochromic Material by Regio‐Isomerization Strategy**
Authors: Liu Wei , Wang Xinli , Li Renfu , Sun Shitao , Li Zhenli , Hao Jinle , Lin Bin , Jiang Hong , Xie Lijun 
Published: February 2022

AbstractHerein, we have designed and synthesized a series of MeO‐rofecoxib based fluorophore (MORF1–6) for exploiting new promising mechanochromic luminescent (MCL) materials. Among them, MORF1 and MORF3 exhibit aggregation‐induced emission (AIE) effects when the substituent is located at the ortho‐position on the benzene ring of b. Meanwhile, by changing the type and position of the substituent, the corresponding compounds MORF2, MORF4, MORF5, MORF6 show aggregation caused‐quenching (ACQ) behavior. These results demonstrate that the position and type of the substituent have a great effect on their fluorescent properties. Furthermore, an X‐ray crystal structure analysis of MORF3 revealed that the intermolecular π‐π stacking was suppressed and intramolecular hydrogen bonding were formed, which could effectively restrict the molecular motions, thus causing typical AIE effect and mechanochromic property. Finally, a re‐writable data recording device was fabricated using MORF3 as the active material. Our molecular design strategy may provide a new avenue for achieving efficient MCL materials.
Ultra‐Durability and Enhanced Activity of Amorphous Cobalt Anchored Polyaniline Synergistic towards Electrocatalytic Water Oxidation
Authors: Sriram Sundarraj , Mathi Selvam , Vishnu Bakthavachalam , Karthikeyan B. , Jayabharathi Jayaraman 
Published: February 2022

AbstractCobalt anchored polyaniline electrocatalysts (Co@PANI) have been synthesized (Co@PANI‐200, Co@PANI‐400, Co@PANI‐600, Co@PANI‐800) and characterised. The electrical conductivity and stability of Co@PANI increased due to the synergistic effect of PANI and cobalt content. PANI prevents aggregation and show strong binding with cobalt ions. The Co@PANI‐600/GC shows low overpotential of 341 mV @ 10 mA cm−2 current density and the Tafel slope of Co@PANI‐600 (39 mV dec−1) was smaller than IrO2 (98 mV dec−1) for OER. The calculated turnover frequency (TOF) of Co@PANI‐600/GC (0.01609 s−1) was ≈8 times higher than IrO2 (0.0014 s−1) at 1.60 V. Furthermore, the Co@PANI‐600/NF electrocatalyst shows an incredibly low overpotential of 251 mV @10 mA cm−2. This new born Co@PANI‐600/NF exhibits durability over 250 h with only 5.1 % potential loss in alkaline medium. Co@PANI‐600 catalyst exhibits excellent OER performances as well as having enough kinetics to solve the sluggish rate of water oxidation. At 1.54 V, the solar driven water electrolysis demonstration supports the efficiency of new born electrocatalyst in solar to hydrogen conversion. These research findings confirm that Co@PANI‐600 can be used for large‐scale hydrogen generation at the lowest possible cost.
Fabricating N, S Co‐Doped Hierarchical Macro‐Meso‐Micro Carbon Materials as pH‐Universal ORR Electrocatalysts**
Authors: Wang Shouting , Liu Yang , Liu Xupo , Chen Ye , Zhao Yaling , Gao Shuyan 
Published: February 2022

AbstractExploring low‐cost and efficient oxygen reduction reaction (ORR) electrocatalysts is essential for clean energy conversion devices, such as fuel cells. Herein, a series of N, S co‐doped carbon‐based materials were synthesized by the one‐step pyrolysis route, using ZnCl2‐Zn(OH)2 as templates and solidago biomass as carbon and heteroatom sources. The double‐templated ZnCl2‐Zn(OH)2 system was employed to prepare the appealing carbon materials with hierarchical macro‐meso‐micro structure and high specific area. The invasive species of solidagos, as the precursors, have advantages of low cost and improved ecological diversification to some extent. The optimized catalyst (NSC‐Z2‐L) contains abundant hierarchical macro‐meso‐micro pores, high specific surface area (∼1581 m2 g−1) and N, S content (∼2.25 at.%). The special structure endows the catalyst with excellent ORR half‐wave potential (E1/2) of 0.85 V, 0.77 V and 0.76 V in the alkaline, acidic and neutral media, respectively, which are compatible with those of commercial Pt/C. The remarkable ORR performances are attributed to the hierarchically porous structure, high specific surface area and the synergistic effect of pyridinic‐N, graphitic‐N and C−S−C species. This work provides a valuable reference for achieving high‐performance ORR catalysts derived from low‐cost biomass materials.
Ferroelectric Polymer Nanofibers Reminiscent of Morphotropic Phase Boundary Behavior for Improved Piezoelectric Energy Harvesting
Authors: Park Jiseul , Lim Yeong‐won , Cho Sam Yeon , Byun Myunghwan , Park Kwi‐Il , Lee Han Eol , Bu Sang Don , Lee Ki‐Tae , Wang Qing , Jeong Chang Kyu 
Published: February 2022

AbstractFerroelectric and piezoelectric polymers have attracted great attention from many research and engineering fields due to its mechanical robustness and flexibility as well as cost‐effectiveness and easy processibility. Nevertheless, the electrical performance of piezoelectric polymers is very hard to reach that of piezoelectric ceramics basically and physically, even in the case of the representative ferroelectric polymer, poly(vinylidene fluoride‐co‐trifluoroethylene) (P(VDF‐TrFE)). Very recently, the concept for the morphotropic phase boundary (MPB), which has been exclusive in the field of high‐performance piezoelectric ceramics, has been surprisingly confirmed in P(VDF‐TrFE) piezoelectric copolymers by the groups. This study demonstrates the exceptional behaviors reminiscent of MPB and relaxor ferroelectrics in the feature of widely utilized electrospun P(VDF‐TrFE) nanofibers. Consequently, an energy harvesting device that exceeds the performance limitation of the existing P(VDF‐TrFE) materials is developed. Even the unpoled MPB‐based P(VDF‐TrFE) nanofibers show higher output than the electrically poled normal P(VDF‐TrFE) nanofibers. This study is the first step toward the manufacture of a new generation of piezoelectric polymers with practical applications.
Unravelling Heterogeneities in Complement and Antibody Opsonization of Individual Liposomes as a Function of Surface Architecture
Authors: Münter Rasmus , Stavnsbjerg Camilla , Christensen Esben , Thomsen Mikkel E. , Stensballe Allan , Hansen Anders E. , Parhamifar Ladan , Kristensen Kasper , Simonsen Jens B. , Larsen Jannik B. , Andresen Thomas L. 
Published: February 2022

AbstractCoating nanoparticles with poly(ethylene glycol) (PEG) is widely used to achieve long‐circulating properties after infusion. While PEG reduces binding of opsonins to the particle surface, immunogenic anti‐PEG side‐effects show that PEGylated nanoparticles are not truly “stealth” to surface active proteins. A major obstacle for understanding the complex interplay between opsonins and nanoparticles is the averaging effects of the bulk assays that are typically applied to study protein adsorption to nanoparticles. Here, a microscopy‐based method for directly quantifying opsonization at the single nanoparticle level is presented. Various surface coatings are investigated on liposomes, including PEG, and show that opsonization by both antibodies and complement C3b is highly dependent on the surface chemistry. It is further demonstrated that this opsonization is heterogeneous, with opsonized and non‐opsonized liposomes co‐existing in the same ensemble. Surface coatings modify the percentage of opsonized liposomes and/or opsonin surface density on the liposomes, with strikingly different patterns for antibodies and complement. Thus, this assay provides mechanistic details about opsonization at the single nanoparticle level previously inaccessible to established bulk assays.
Molten‐Salt Synthesis of O3‐Type Layered Oxide Single Crystal Cathodes with Controlled Morphology towards Long‐Life Sodium‐Ion Batteries
Authors: Lamb Julia , Jarvis Karalee , Manthiram Arumugam 
Published: February 2022

AbstractSodium layered oxides show great promise as affordable alternatives to lithium layered oxides, but their poor cycle life and air stability limit their practical potential. Micron‐scale single crystals with greater packing density and lower surface area can overcome these challenges and improve performance compared to the traditional polycrystalline morphology. Herein, the authors present the synthesis of layered O3‐type Na(Ni0.3Fe0.4Mn0.3)O2 single‐crystals with greatly improved cycle life and air stability. A molten‐salt synthesis technique is adopted with excess sodium hydroxide to obtain platelet‐like single crystals. Because the main mechanisms of both capacity fade and air degradation occur as a result of surface reactions at the opening of the sodium diffusion channels, particle morphology is found to be a critical metric for materials performance. More important than particle size or total surface area, the smaller proportion of exposed edge planes in the platelet morphology greatly reduces the amount of harmful surface reactions. Furthermore, the molten‐salt method is found to eliminate the need for coprecipitated precursors and even form better morphology, starting from metal oxides instead of coprecipitated hydroxides.
Reversible Hydration Composite Films for Evaporative Perspiration Control and Heat Stress Management
Authors: Yang Jiachen , Zhang Xueping , Koh J. Justin , Deng Rensheng , Kumarasamy Saravana , Xu Yuan Xing , Qu Hao , Zhang Songlin , Zhang Yaoxin , Tan Swee Ching 
Published: February 2022

AbstractDonning of personal protective equipment (PPE) in the healthcare sector has been intensified by the on‐going COVID‐19 pandemic around the globe. While extensive PPE provides protection, it typically limits moisture permeability and severely hinders the sweat evaporation process, resulting in greater heat stress on the personnel. Herein, a zinc‐poly(vinyl alcohol) (Zn‐PVA) composite film is fabricated by embedding a super‐hygroscopic zinc‐ethanolamine complex (Zn‐complex) in the PVA matrix. By attaching the Zn‐PVA composite film, the relative humidity (RH) inside the protective suit decreases from 91.0% to 48.2%. The reduced RH level, in turn, enhances evaporative cooling, hence bringing down the heat index from 64.6 to 40.0 °C at an air temperature of 35 °C, remarkably lowering the likelihood of heat stroke. The American Society for Testing and Materials tests conducted on a sweating manikin have also proven that the Zn‐PVA composite films can significantly reduce the evaporative resistance of the protective suit by 90%. The low material cost, facile fabrication process, and reusability allow the Zn‐PVA composition films to be readily available for healthcare workers worldwide. This application can be further extended to other occupations that are facing severe thermal discomfort and heat stress.
Integrating privacy debt and VSE's software developments
Authors: Santamaria Izaskun , Larrucea Xabier , Fernandez‐Gauna Borja 
Published: February 2022

AbstractWith the advent of regulations protecting users such as the General Data Protection Regulation, security and privacy concerns are playing a new role in small settings such as in very small entities. Their relevance is increasing, and privacy is being considered a Troy horse in software developments. In fact, privacy is a part of software architectural decisions, and they must be considered as a technical debt. The contributions of this paper are the following: a privacy debt definition with a principal and an interest, privacy‐related activities to be considered within the ISO/IEC 29110 basic profile, and the use of the net present value within this context. All these contributions help us to integrate privacy debt and VSE's software developments.
Effects of perfluorooctanoic acid in oxidative stress generation, DNA damage in cumulus cells, and its impact on in vitro maturation of porcine oocytes
Authors: Mario Teteltitla , Yvonne Ducolomb , Veronica Souza , Alejandro Domínguez , Juan Rodríguez‐Mercado , Diana Flores , Edmundo Bonilla , Eduardo Casas , Mario Altamirano , Alma López , Ivan Bahena , Concepcion Gutierrez , Fahiel Casillas , Miguel Betancourt 
Published: February 2022

AbstractPerfluorooctanoic acid is a synthetic compound mostly used in a wide range of consumer products with several adverse effects on somatic cells and gametes. It has been linked to hepatotoxic and carcinogenic effects, alterations in the immune system, endocrine, and reproductive alterations. In vivo studies show an increase in reactive oxygen species and DNA damage. However, the mechanisms by which this compound affects fertility, remain contradictory. Therefore, the aim of the present study was to evaluate the effect of perfluorooctanoic acid on oocyte viability and maturation, as well as the viability, generation of oxidative stress, and genotoxic damage in the cumulus cells exposed during in vitro maturation. This compound had a negative effect on oocyte viability (lethal concentration, LC50 = 269 μM) and maturation (inhibition maturation concentration IM50 = 75 μM), while in cumulus cells the LC50 was 158 μM. The generation of reactive oxygen species evaluated in cumulus cells, protein carbonylation, and DNA damage, was significantly increased at 40 μM perfluorooctanoic acid. This study provides evidence that perfluorooctanoic acid causes reactive oxygen species generation, protein oxidation, and DNA damage in cumulus cells, compromising the maturation and viability of porcine oocyte, which may affect fertility.
Recent advances in materials and applications for bioelectronic and biorobotic systems
Authors: Phillips Jacob W. , Prominski Aleksander , Tian Bozhi 
Published: February 2022

AbstractThe ultimate goal of the advancements in bioelectronics and robotics is the creation of seamless interfaces between artificial devices and biological structures. Current efforts in this area have been focused on designing biocompatible, mechanically compliant, and minimally invasive electronic and robotic systems for a range of applications, such as motor control and sweat sensing. The purposeful design of bioelectronic and robotic systems using the principles of biomimicry enables the creation of biocompatible and life‐like machines and electronics. The success of such approaches relies on the new development and applications of soft materials, as well as methods of actuation and sensing that are inspired, either by composition, function, or properties, of the naturally occurring organisms. A combination of rigid structural components, soft actuators, and flexible sensors can enable the integration of such devices with biological organisms and eventually human users. In this review, we highlight the recent advances in biomimetic soft robotics and bioelectronics. We describe the soft robotic fabrication toolbox and modern solution in bioelectronics that, in our opinion, will enable the fusion of these fields by creating robotic bioelectronic systems. Future development in this area will require substantial integration of adaptable and responsive components at the biointerfaces.
Parameter estimation from spontaneous imbibition into volcanic tuff
Authors: Kuhlman Kristopher L. , Mills Melissa M. , Heath Jason E. , Paul Matthew J. , Wilson Jennifer E. , Bower John Eric 
Published: February 2022

AbstractTwo‐phase fluid flow properties underlie quantitative prediction of water and gas movement, but constraining these properties typically requires multiple time‐consuming laboratory methods. The estimation of two‐phase flow properties (van Genuchten parameters, porosity, and intrinsic permeability) is illustrated in cores of vitric nonwelded volcanic tuff using Bayesian parameter estimation that fits numerical models to observations from spontaneous imbibition experiments. The uniqueness and correlation of the estimated parameters is explored using different modeling assumptions and subsets of the observed data. The resulting estimation process is sensitive to both moisture retention and relative permeability functions, thereby offering a comprehensive method for constraining both functions. The data collected during this relatively simple laboratory experiment, used in conjunction with a numerical model and a global optimizer, result in a viable approach for augmenting more traditional capillary pressure data obtained from hanging water column, membrane plate extractor, or mercury intrusion methods. This method may be useful when imbibition rather than drainage parameters are sought, when larger samples (e.g., including heterogeneity or fractures) need to be tested that cannot be accommodated in more traditional methods, or when in educational laboratory settings.