bluuebunny/crossref_metadata_2025_split huggingface dataset:
Dimethyl fumarate treatment induces lipid metabolism alterations that are linked to immunological changes
Authors: Bhargava Pavan , Fitzgerald Kathryn C. , Venkata Swarajya L. V. , Smith Matthew D. , Kornberg Michael D. , Mowry Ellen M. , Haughey Norman J. , Calabresi Peter A. 
Published: October 2018

AbstractObjectiveIdentify metabolic changes produced by dimethyl fumarate (DMF) treatment and link them to immunological effects.MethodsWe enrolled 18 MS patients and obtained blood prior to DMF and 6 months postinitiation. We also enrolled 18 healthy controls for comparison. We performed global metabolomics on plasma and used weighted correlation network analysis (WGCNA) to identify modules of correlated metabolites. We identified modules that changed with treatment, followed by targeted metabolomics to corroborate changes identified in global analyses. We correlated changes in metabolite modules and individual metabolites with changes in immunological parameters.ResultsWe identified alterations in lipid metabolism after DMF treatment – increases in two modules (phospholipids, lysophospholipids and plasmalogens) and reduction in one module (saturated and poly‐unsaturated fatty acids) eigen‐metabolite values (all P < 0.05). Change in the fatty acid module was greater in participants who developed lymphopenia and was strongly associated with both reduction in absolute lymphocyte counts (r = 0.65; P = 0.005) and change in CD8+ T cell subsets. We also noted significant correlation of change in lymphocyte counts with multiple fatty acid levels (measured by targeted or untargeted methods).InterpretationThis study demonstrates that DMF treatment alters lipid metabolism and that changes in fatty acid levels are related to DMF‐induced immunological changes.
Integral concurrent learning: Adaptive control with parameter convergence using finite excitation
Authors: Parikh Anup , Kamalapurkar Rushikesh , Dixon Warren E. 
Published: October 2018

SummaryConcurrent learning (CL) is a recently developed adaptive update scheme that can be used to guarantee parameter convergence without requiring persistent excitation. However, this technique requires knowledge of state derivatives, which are usually not directly sensed and therefore must be estimated. A novel integral CL method is developed in this paper that removes the need to estimate state derivatives while maintaining parameter convergence properties. Data recorded online is exploited in the adaptive update law, and numerical integration is used to circumvent the need for state derivatives. The novel adaptive update law results in negative definite parameter error terms in the Lyapunov analysis, provided an online‐verifiable finite excitation condition is satisfied. A Monte Carlo simulation illustrates improved robustness to noise compared to the traditional derivative formulation. The result is also extended to Euler‐Lagrange systems, and simulations on a two‐link planar robot demonstrate the improved performance compared to gradient‐based adaptation laws.
Hollow‐Structured Materials for Thermal Insulation
Authors: Hu Feng , Wu Siyu , Sun Yugang 
Published: October 2018

AbstractHeating and cooling represent a significant portion of overall energy consumption of our society. Due to the diffusive nature of thermal energy, thermal insulation is critical for energy management to reduce energy waste and improve energy efficiency. Thermal insulation relies on the reduction of thermal conductivity of appropriate materials that are engineerable in compositions and structures. Hollow‐structured materials (HSMs) show a great promise in thermal insulation since the existence of high‐density gaseous voids breaks the continuity of heat‐transport pathways in the HSMs to lower their thermal conductivities efficiently. Herein, a timely overview of the recent progress in developing HSMs for thermal insulation is presented, with the focus on summarizing the strategies for creating gaseous voids in solid materials and thus synthesizing various HSMs. Systematic analysis of the documented results reveals the relationship of thermal conductivities of the HSMs and the size and density of voids, i.e., reducing the void size below ≈350 nm is more favorable to decrease the thermal conductivity of the HSMs because of the possible confinement effect originated from the nanometer‐sized voids. The challenges and promises of the HSMs faced in future research are also discussed.
Carbon–Oxygen‐Bridged Ladder‐Type Building Blocks for Highly Efficient Nonfullerene Acceptors
Authors: Xiao Zuo , Yang Shangfeng , Yang Zhou , Yang Junliang , Yip Hin‐Lap , Zhang Fujun , He Feng , Wang Tao , Wang Jizheng , Yuan Yongbo , Yang Huai , Wang Mingkui , Ding Liming 
Published: October 2018

AbstractRecently, acceptor–donor–acceptor (A–D–A) small molecules have emerged as promising nonfullerene acceptors (NFAs) for organic solar cells and have attracted great attention. The carbon‐bridged (C‐bridged) ladder‐type D unit plays a crucial role in developing high‐performance A–D–A NFAs. However, the medium electron‐donating capability of C‐bridged units is unfavorable for making NFAs with strong light‐harvesting capability. In this regard, carbon–oxygen‐bridged (CO‐bridged) ladder‐type units present advantages in developing strong light‐absorbing NFAs. Here, recent progress in the newly emerging CO‐bridged NFAs is highlighted. The synthetic methods for the polycyclic CO‐bridged building blocks are introduced. The photovoltaic performance for CO‐bridged NFAs is summarized and discussed. Perspectives on developing high‐performance CO‐bridged‐NFA‐based solar cells are made.
Real‐Time Simulation of Nonequilibrium Nanocrystal Transformations
Authors: Li Xiao‐Yan , Zhu Beien , Qi Rui , Gao Yi 
Published: October 2018

AbstractNanoscience relies on a vast variety of metastable nanostructures with specific properties in different applications. Whether these metastable structures retain their unique structures after long‐time operation in real working conditions is a key question for evaluating their practical value. Here, the stability of a metastable nanostructure is shown, for example, the metallic hollow nanocrystals (hNCs), can be measured at macroscopic time scales (up to days) by a combined approach of density functional theory, all‐atom kinetic Monte Carlo method, and a well‐fitted nearest neighbor bonds model. The real‐time simulation results give detailed information on the structural evolution of Pt nanocrystals at different temperatures, which reproduces the experimental observations well. Further studies reveal that the intrinsic instability of hNCs comes from the fact that the outer‐surface refacetts faster than the inner‐surface due to the coordination‐number imbalance between them. Eliminating the driving force can efficiently stabilize the metastable nanostructures. Based on the above understanding, a general strategy is proposed for the rational design of highly stable metallic hNCs. This work not only provides insightful information and useful guidance for a wide variety of applications of hollow nanocatalysts but also paves the way for real‐time simulations of complex nonequilibrium nanocrystal transformations in real conditions.
Recent Advances in Low‐Dimensional Heterojunction‐Based Tunnel Field Effect Transistors
Authors: Lv Yawei , Qin Wenjing , Wang Chunlan , Liao Lei , Liu Xingqiang 
Published: October 2018

AbstractSince the continuous scaling down of the transistor channel length, extraordinary improvement is achieved in the switching speed. However, the rising leakage current degrades the power consumption seriously. In this regard, reducing supply voltage might be the most effective method. This requirement can be fulfilled well by tunnel field‐effect transistors (TFETs), because carriers transport via a band‐to‐band tunneling manner in the TFETs. Relying on the special transport mechanism, the TFETs often require band structure modulations and steep interfaces without trap state, which are challenging for bulk materials. Therefore, these challenges have boosted TFET designs based on low‐dimensional materials ranging from Si/Ge nanowires to state‐of‐art van der Waals heterostructures. Here, the key concepts of the currently developed TFETs are studied from the aspects of structure, material, transportation characteristic, and mechanism. According to the heterojunction bonding types, they can be divided into lateral and vertical TFETs in general. Furthermore, other related transistors based on tunneling are also included. Emerging problems and promotion methods toward these TFETs are introduced with the assistance of simulations. The main goal is to introduce the frontiers of TFET explorations and provide readers with a perspective on how to realize TFET applications in the future.
Modern humans sex estimation through dental tissue patterns of maxillary canines
Authors: García‐Campos Cecilia , Martinón‐Torres María , Martínez de Pinillos Marina , Modesto‐Mata Mario , Martín‐Francés Laura , Perea‐Pérez Bernardo , Zanolli Clément , Bermúdez de Castro José María 
Published: October 2018

AbstractObjectivesDental tissue proportions of human permanent canines is one of only a few sexually dimorphic features that is present in childhood and maintained in adults, offering the opportunity for this to be used in sex determination. This study assesses dental tissue volumes and surface areas of maxillary permanent canines in a sample of known sex to provide new data and to explore the potential of these variables as reliable sexual estimators.Materials and methodsThe teeth studied here derive from 56 individuals (27 females and 29 males) of known sex and age, and of different geographic origins. The teeth were scanned and three‐dimensional (3D) measurements (volumes and surface areas) were obtained. In addition, a discriminant function analysis was applied.ResultsThe results presented here concur with those previously published in relation to both size and dental tissue patterns. Male maxillary canines have a greater dentine component, whereas female enamel is thicker, leading to a difference in dental size in favor of males. Discriminant functions were calculated using these histological variables successfully identifying sex in between 87.5% and 93.75% of the known‐sex hold‐out sample, with 92.3% correctly assigned when all functions were applied together.DiscussionThe present study supports that methods for sex determination based on dental tissue measurements can achieve high allocation accuracies, being especially useful in the case of subadults or when no other appropriate method is available.
Multi‐tissue stable carbon and nitrogen isotope models for dietary reconstruction: Evaluation using a southern African farming population
Authors: Zhu Madeline , Sealy Judith 
Published: October 2018

ObjectivesMulti‐tissue stable isotope models to reconstruct past diets (Froehle, Kellner, & Schoeninger, 2012; Kellner & Schoeninger, 2007) have lacked data from a heavily C4‐dependent population. Using new data from southern African agriculturalists, published models are evaluated for accuracy in dietary reconstruction and applicability to isotopically diverse diets. Additionally, isotopic variation between tooth enamel and bone apatite, which are often treated as isotopically equivalent, is investigated.Materials and Methodsδ13Cbone apatite, δ13Ctooth enamel, δ13Ccollagen, and δ15Ncollagen values for 51 adult southern African agriculturalists are presented. Bivariate (linear) and multivariate (cluster analysis, discriminant function analysis) models are recreated including these data, and the resulting dietary reconstructions evaluated against what we know of archaeological diets.ResultsΔ13Ccollagen‐enamel (5.67 ± 1.66‰) is significantly larger than Δ13Ccollagen‐bone apatite (4.77 ± 1.42‰) and are significantly different from each other (Mann Whitney U‐Test, p = 0.0). δ13Cbone apatite and δ13Ctooth enamel were uncorrelated (R2 = 0.24).The agriculturalists consumed highly variable and heterogeneous diets, (mean δ13Cbone apatite = −6.25 ± 2.49‰, δ13Ctooth enamel = −2.88 ± 2.48‰, δ13Ccollagen = −8.65 ± 2.16‰, δ15Ncollagen = 10.05 ± 1.9‰). Multi‐ and bi‐variate models under‐estimate the probable contribution of C3 energy sources, and recreation of cluster analysis results in a significant reduction in the parsimony of the dietary clusters derived in Froehle et al., 2012.ConclusionBone apatite and tooth enamel are distinct biominerals, and their δ13C values should not be treated as equivalent. Multiple tissue isotopes provide valuable insight into diet that cannot be achieved with single tissues, but current models are limited by the lack of isotopic diversity in the data on which they are based.
Ultra‐High‐Molecular‐Weight Polymers Produced by the Immortal Phosphine‐Based Catalyst System
Authors: Bai Yun , He Jianghua , Zhang Yuetao 
Published: October 2018

AbstractA strong organophosphorus superbase, N‐(diphenylphosphanyl)‐1,3‐diisopropyl‐4,5‐dimethyl‐1,3‐dihydro‐2H‐imidazol‐2‐imine (IAP3) was combined with a sterically encumbered but modestly acidic Lewis acid (LA), (4‐Me‐2,6‐tBu2‐C6H2O)AliBu2 ((BHT)AliBu2), to synergistically promote the frustrated Lewis pair (FLP)‐catalyzed living polymerization of methyl methacrylate (MMA), achieving ultrahigh molecular weight (UHMW) poly(methyl methacrylate) (PMMA) with Mn up to 1927 kg mol−1 and narrow molecular weight distribution (MWD) at room temperature (RT). This FLP catalyst system exhibits exceptionally long lifetime polymerization performance even in the absence of free MMA, which could reinitiate the desired living polymerization after the resulting system was held at RT for 24 h.
Chemomechanical Motion of a Self‐Oscillating Gel in a Protic Ionic Liquid
Authors: Masuda Tsukuru , Ueki Takeshi , Tamate Ryota , Matsukawa Ko , Yoshida Ryo 
Published: October 2018

AbstractAn autonomous swelling–deswelling oscillation of polymer gels in a hydrated protic ionic liquid (PIL) as a proton source for the Belousov–Zhabotinsky (BZ) reaction is presented. Methylammonium hydrogen sulfate ([maH+][HSO4−]) was employed as the PIL because it provides stable redox oscillation in the BZ reaction. Due to the significantly higher pKa for [maH+][HSO4−] than those for conventional proton sources for the BZ reaction, chemomechanical oscillation can be expected under weaker acidic conditions. The self‐oscillating polymer was designed as a ternary random copolymer of N‐isopropylacrylamide, N‐(3‐aminopropyl)methacrylamide, and the Ru(bpy)3 moiety as a catalyst for the BZ reaction. The copolymer exhibited spontaneous soluble–insoluble oscillation in hydrated [maH+][HSO4−] containing NaBrO3 and malonic acid. Macroscopic swelling–deswelling oscillation of the porous bulk gel prepared by covalently connecting microgel particles was also observed.
Self‐Assembling All‐Enzyme Hydrogels for Flow Biocatalysis
Authors: Peschke Theo , Bitterwolf Patrick , Gallus Sabrina , Hu Yong , Oelschlaeger Claude , Willenbacher Norbert , Rabe Kersten S. , Niemeyer Christof M. 
Published: October 2018

AbstractContinuous flow biocatalysis is an emerging field of industrial biotechnology that uses enzymes immobilized in flow channels for the production of value‐added chemicals. We describe the construction of self‐assembling all‐enzyme hydrogels that are comprised of two tetrameric enzymes. The stereoselective dehydrogenase LbADH and the cofactor‐regenerating glucose 1‐dehydrogenase GDH were genetically fused with a SpyTag or SpyCatcher domain, respectively, to generate two complementary homo‐tetrameric building blocks that polymerize under physiological conditions into porous hydrogels. Mounted in microfluidic reactors, the gels show excellent stereoselectivity with near quantitative conversion in the reduction of prochiral ketones along with high robustness under process and storage conditions. The gels function as compartment that retains intermediates thus enabling high total turnover numbers of the expensive cofactor NADP(H).
Regio‐ and Stereoselective Allylic Substitutions of Chiral Secondary Alkylcopper Reagents: Total Synthesis of (+)‐Lasiol, (+)‐13‐Norfaranal, and (+)‐Faranal
Authors: Skotnitzki Juri , Spessert Lukas , Knochel Paul 
Published: October 2018

AbstractChiral secondary alkylcopper reagents were prepared from chiral secondary alkyl iodides by a retentive I/Li exchange followed by a retentive transmetalation with CuBr⋅P(OEt)3. Switching the solvent to THF significantly increased their configurational stability and made these copper reagents suitable for regioselective allylic substitutions. The optically enriched copper species underwent SN2 substitutions with allylic bromides (up to >99 % SN2 regioselectivity). The addition of ZnCl2 and the use of chiral allylic phosphates allowed to switch the regioselectivity towards SN2′ substitution (up to >99 % SN2′ regioselectivity) and to perform highly selective anti‐SN2′ substitutions with absolute control over two adjacent stereocenters. This method was applied in the total synthesis of the three ant pheromones (+)‐lasiol, (+)‐13‐norfaranal, and (+)‐faranal (up to 98:2 dr, 99 % ee).
Reversible Aqueous Zinc–CO2 Batteries Based on CO2–HCOOH Interconversion
Authors: Xie Jiafang , Wang Xueyuan , Lv Jiangquan , Huang Yiyin , Wu Maoxiang , Wang Yaobing , Yao Jiannian 
Published: October 2018

AbstractAs a promising technique for CO2 fixation/utilization and energy conversion/storage, the metal–CO2 battery has been studied to improve its interconversion between CO2 and carbonates/oxalates. Herein, we propose and realize a reversible aqueous Zn–CO2 battery based on the reversible conversion between CO2 and liquid HCOOH on a bifunctional Pd cathode. The 3D porous Pd interconnected nanosheet with enriched edge and pore structure, has a highly electrochemical active surface to facilitate simultaneous selective CO2 reduction and HCOOH oxidation at low overpotentials. The resulting battery has a 1 V charge voltage, a cycling durability over 100 cycles, and a high energy efficiency of 81.2 %. The battery mechanism is proposed as Zn+CO2+2 H++2 OH−↔ ZnO+HCOOH+H2O, through which the reversible conversion between CO2 and liquid HCOOH was realized.
Coordination behaviour, molecular docking, density functional theory calculations and biological activity studies of some transition metal complexes of bis‐Schiff base ligand
Authors: Zayed Ehab M. , Hindy Ahmed M.M. , Mohamed Gehad G. 
Published: October 2018

Coordination compounds of Mn (II), Fe (III), Co (II), Ni (II), Cu (II) and Cd (II) ions were synthesized from reaction with Schiff base ligand 4,6‐bis((E)‐(2‐(pyridin‐2‐yl)ethylidene)amino)pyrimidine‐2‐thiol (HL) derived from the condensation of 4,6‐diaminopyrimidine‐2‐thiol and 2‐(pyridin‐2‐yl)acetaldehyde. Microanalytical data, magnetic susceptibility, infrared and 1H NMR spectroscopies, mass spectrometry, molar conductance, powder X‐ray diffraction and thermal decomposition measurements were used to determine the structure of the prepared complexes. It was found that the coordination between metal ions and bis‐Schiff base ligand was in a molar ratio of 1:1, with formula [M (HL)(H2O)2] Xn (M = Mn (II), Co (II), Ni (II), Cu (II) and Cd (II), n = 2; Fe (III), n = 3). Diffuse reflectance spectra and magnetic susceptibility measurements suggested an octahedral geometry for the complexes. The coordination between bis‐Schiff base ligand and metal ions was through NNNN donor sites in a tetradentate manner. After preparation of the complexes, biological studies were conducted using Gram‐positive (B. subtilis and S. aureus) and Gram‐negative (E. coli and P. aeruginosa) organisms. Metal complexes and ligand displayed acceptable microbial activity against both types of bacteria.
Effective removal of 2,4,6‐trinitrophenol over hexagonal metal–organic framework NH2‐MIL‐88B(Fe)
Authors: Guo Hongxu , Niu Baitong , Wu Xuemin , Zhang Yi , Ying Shaoming 
Published: October 2018

A nanostructured organic–inorganic framework, hexagonal NH2‐MIL‐88B, has been prepared through a facile one‐pot reflux reaction and then it was characterized using various techniques. The as‐prepared sample with high specific surface area (414 m2 g−1) showed excellent adsorption for 2,4,6‐trinitrophenol (TNP) in the liquid phase. Detailed studies of the adsorption kinetics, adsorption mechanism, adsorption isotherm, activation energy and various thermodynamic parameters were conducted. The adsorption mechanism of NH2‐MIL‐88B for TNP may be ascribed to hydrogen bond interaction, and the complexation between ─OH in TNP and unsaturated Fe(III) on the surface of NH2‐MIL‐88B. The maximum adsorption capacity of NH2‐MIL‐88B for TNP based on the Langmuir isotherm was 163.66 mg g−1. The as‐prepared NH2‐MIL‐88B adsorbent seems to be a promising material in practice for TNP removal from aqueous solution.
Effect of Triacylglycerol Compositions and Physical Properties on the Granular Crystal Formation of Fat Blends
Authors: Shimomura Yuichi , Tsuchiya Miki , Ueno Satoru , Shiota Makoto 
Published: October 2018

AbstractThe effect of triacylglycerol (TAG) compositions and physical properties related to solid fat content (SFC) on the behavior of granular crystal formation was investigated. Four fat blends involving different 1,3‐dipalmitoyl‐2‐oleoyl‐sn‐glycerol (POP) and 1‐palmitoyl‐2,3‐dioleoyl‐sn‐glycerol (POO) compositions or SFC were prepared, and crystallization was investigated using polarizing microscopy, X‐ray diffraction, SFC, whereas hardness was determined using a texture analyzer. Samples containing a higher saturated fatty‐acid content from palm and higher SFC showed higher β‐type crystals in the initial period, yielding a number of small‐sized crystals, with no growth occurring afterward. Growth of the granular crystals as a function of time was observed in the samples, transforming from the β’‐ to β‐type polymorph gradually. Large granular crystals at the initial stage were observed in the sample with a higher POO content and lowest SFC. These results suggested that POO promotes the rate of the crystals’ polymorphic transformation, resulting in the growth of granular crystals. In contrast, excess high‐melting‐point TAG content, such as tripalmitin and POP, retarded granular crystal growth regardless of the increased β’ to β transition rate. We concluded that the behavior of the growth of granular crystals is influenced by the combined effect of TAG composition and SFC.