Polarizable coarse‐grained models for molecular dynamics simulation of liquid cyclohexane

Force field parameters for polarizable coarse‐grained (CG) supra‐atomic models of liquid cyclohexane are proposed. Two different bead sizes were investigated, one representing two fine‐grained (FG) CH₂r united atoms of the cyclohexane ring, and one representing three FG CH₂r united atoms. Electronic polarizability is represented by a massless charge‐on‐spring particle connected to each CG bead. The model parameters were calibrated against the experimental density and heat of vaporization of liquid cyclohexane, and the free energy of cyclohexane hydration. Both models show good agreement with thermodynamic properties of cyclohexane, yet overestimate the self‐diffusion. The dielectric properties of the polarizable models agree very well with experiment. © 2015 Wiley Periodicals, Inc.     

Synthesis and characterization of fluorine functionalized graphene oxide dispersed quinoline-based polyimide composites having low-k and UV shielding properties

Polyimide nanocomposites having low-k and UV shielding properties have been developed using fluorine functionalized graphene oxide and bis(quinoline amine) based polyimide. The polyimide was synthesized using bis(quinoline amine) and pyromellitic dianhydride at appropriate experimental conditions, and its molecular structure was confirmed through various spectral analysis such as FTIR and NMR. The polyimide (PI) composites were prepared using bis(quinoline amine), pyromellitic dianhydride, and separately filled with 1, 5, 10 wt% of fluorinated graphene oxide (FGO) through in situ polymerization. The polymer composites were characterized using thermo gravimetric analysis (TGA), X-ray powder diffraction (XRD), and scanning electron microscopy (SEM). In addition, the water contact angle, dielectric behavior, and UV–Vis shielding behavior of FGO/PI composites were evaluated. The value of the water contact angle of the polyimide was increased with increment of FGO in the polyimide matrix. The highest water contact angle of polyimide composites observed 108° was obtained for 15 wt% FGO reinforced polyimide composite. The value of the dielectric constant for neat, 1, 5, and 15 wt% FGO reinforced polyimide composites was obtained as 4.5, 3.7, 2.6, and 2.0, respectively. It is also observed from by UV–Vis spectroscopy analysis that the FGO reinforced polyimide composites have good UV shielding behavior.     

Selective solid-phase microextraction of polycyclic aromatic hydrocarbons in water based on oriented phosphorus-containing titanium oxide nanofibers grown on titanium support prior to high-performance liquid chromatography with ultraviolet detection

A novel solid-phase microextraction coating of phosphorous-containing titanium oxide composite was developed using titanium fiber as a support and a titanium source by hydrothermal oxidation in a phosphoric acid solution containing hydrogen peroxide. The morphology of the fiber coatings was controlled by the conditions of the hydrothermal oxidation reaction. The oriented nanofiber coating was employed to extract several types of representative aromatic analytes. The experimental results demonstrated that the as-prepared fiber exhibited excellent extraction efficiency toward polycyclic aromatic hydrocarbons. Combined with high-performance liquid chromatography with ultraviolet detection, main extraction conditions were optimized, including pH, ionic strength, extraction temperature, stirring rate, extraction time and desorption time. The established method presented good linearity from 0.05 to 200 μg/L with limit of detection ranging from 0.012 to 0.126 μg/L. This convenient and green procedure was suitable for the selective extraction and determination of typical polycyclic aromatic hydrocarbons in environmental water samples. The relative recoveries of 85.8–112% were obtained for the determination of target polycyclic aromatic hydrocarbons in water samples spiked with 5.0 and 15.0 μg/L. Moreover, the as-prepared fiber showed at least 210 extraction/desorption cycles due to its high mechanical and chemical stability.     

Highly elastic cobweb-like SiO/CNF composites with reconstructed heterostructure for high-efficient lithium storage

The silicon-based materials are promising candidates for lithium-ion batteries owing to their high energy density. However, achieving long lifespan under realistic conditions remains a challenge because of the volume expansion and low conductivity. In this work, the highly elastic cobweb-like composite materials consisted by SiO and nanofibers are designed and fabricated for high-efficient lithium storage by ball-milling & electrostatic spinning method. The reconstructed heterostructure and highly elastic nanofibers can simultaneously increase the conductivity and inhibit the “expansion effect” of silicon-based materials. The constructed electrode of n-SiO/CNF delivers an initial capacity of 1700 mAh/g, and maintains the capacities over 1000 mAh/g after 100 cycles at the current density of 500 mA/g. Meanwhile, this electrode can give an initial coulombic efficiency over 85% and maintains at 98% in the following charge/discharge processes. Furthermore, it exhibits efficient long-term electrochemical performance, maintaining the capacity at about 1000 mAh/g at a high current density of 1000 mA/g after 1000 cycles. This work could provide a promising strategy for enhancing the performance of silicon-based composite materials for practical application in lithium-ion batteries.     

点击化学法修饰氧化石墨烯及其在高分子中的应用研究

点击化学是一种操作简单方便、灵活高效的化学合成方法,对石墨烯的改性具有高效和活性位点可控等特点,是一种新型高效修饰石墨烯的改性法。本文结合点击化学改性石墨烯的特点及在高分子中的应用,将点击化学功能化修饰石墨烯分为共价键点击功能化和非共价键点击功能化,其中共价键结合又可细分为边缘点击功能化改性和表面点击功能化改性。本文介绍了叠氮功能改性剂的制备方法及其修饰石墨烯的点击反应原理,总结了点击功能化石墨烯及氧化石墨烯高分子复合材料的功能特性和应用前景。     

常压敞开式质谱离子源发展趋势

近年来常压敞开式离子源凭借快速、原位、实时离子化样品等优势,被广泛应用于样品快速筛查、真伪鉴定、质谱成像等领域,已成为当今离子源的研究热点,受到了学术界及仪器制造、化学和生物分析等相关产业界的广泛关注。目前,该类离子源朝着克服基体效应、提高样品表面定位能力及增加离子传输距离等方向发展。本文主要介绍了可以很好解决上述问题并具有代表性的三种常压敞开式离子源:电喷雾萃取离子源(EESI)、介质阻挡放电离子源(DBDI)及空气动力辅助离子源(AFAI),重点涉及原理以及在此基础上所做的设计改进和应用进展。     

Poly(vinyl alcohol)-α-chitin composites reinforced by oil palm empty fruit bunch fiber-derived nanocellulose

Poly(vinyl alcohol)-α-chitin composite films reinforced by oil palm empty fruit bunch fiber-derived nanocellulose were prepared by casting technique. Fourier transform infrared spectroscopy analysis revealed partial miscibility between chitin and poly(vinyl alcohol) through hydrogen bonding, as supported by differential scanning calorimetry and field emission scanning electron microscopy. Tensile strength of the poly(vinyl alcohol)/chitin films increased with α-chitin content varied from 10 to 30?wt%, which was from 29.06 to 39.27?MPa. With the addition of 1?wt% nanocellulose, a maximum improvement of 57.64 and 50.66% in terms of tensile strength and Young’s modulus was achieved, respectively.     

Exploring the effect of radiation crosslinking on the physico‐mechanical,dynamic mechanical and dielectric properties of EOC–PDMS blends for cable insulation applications

This work focuses on the effect of electron beam irradiation on the physico‐mechanical, dynamic mechanical and dielectric properties of blends based on ethylene octene copolymer (EOC) and poly dimethyl siloxane (PDMS) rubber. It is found that electron beam irradiation caused considerable improvement in the physico‐mechanical properties; the tensile strength was enhanced by nearly 35% for 70:30 EOC:PDMS blend. Phase morphology of the blends analyzed before irradiation by scanning electron microscopy (SEM) exhibited droplet/matrix morphology with sizes of the PDMS rubber domain varying from 0.55 µm to 0.47 µm as the amount of PDMS rubber decreased from 30 wt% to 10 wt%. This reduction in the PDMS rubber domain has been correlated with the physico‐mechanical properties of the blends. Further, the dynamic mechanical properties and creep behavior of these EOC:PDMS blends before and after irradiation has been studied. It is inferred that the 70:30 blend after radiation crosslinking shows a 17% decrease in the creep compliance, i.e. higher creep resistance compared to neat blends. All the radiation crosslinked blends exhibited lower dielectric constant, lower dielectric loss and higher electrical resistivity as compared to the virgin blends which makes it suitable for cable insulating application. Copyright © 2016 John Wiley & Sons, Ltd.