面膜中微量元素的ICP-MS定量方法及其吸收率研究

以5种面膜为研究对象,采用电感耦合等离子体质谱技术,通过外标法对面膜中的12种微量元素进行定量分析,建立了敷面膜时间与微量元素含量的关系曲线,探究面部皮肤对微量元素的吸收率。结果表明:5种面膜中均检出的微量元素含量由高到低为Al、Sn、Fe、Zn、Hg,含量为0.027~5.209 mg/kg;人体面部皮肤对Se、Zn和Fe的吸收率较高,对Sn、Al的吸收率较低。该定量方法简单、快速、准确可靠,可为面膜中微量元素的研究及面膜的安全有效使用提供实验依据。     

生物质气化燃气中固体颗粒物的恒温临氧热解机理研究

在固定床反应器中考察了不同气氛下PBG恒温热解特性的差异,结合XPS与~(13)C NM R等技术手段分析了400℃恒温热解条件下PBG固相产物的化学结构变化。结果表明,PBG在400℃恒温热解时,生物质气化燃气(BAG)与N_2气氛下更易生成焦油,其析出量分别为50.71与37.45 mg/g,而临氧燃气气氛(BAG+2%O_2)下焦油析出量仅为11.96 mg/g,说明适量O_2的存在可有效抑制焦油的生成。进一步进行化学结构分析表明,在燃气(BAG)恒温热解条件下,PBG主要发生以脱氢脱氧为主的芳香化缩聚反应,易形成焦油类的大分子多环芳烃;而在临氧燃气(BAG+2%O_2)恒温热解条件下,PBG表面的有机基团易与O_2发生表面氧化反应,生成表面含氧官能团,在一定程度上抑制了芳香环缩聚反应,进而有利于降低焦油类物质的产率。因此,在生物质气化燃气实际高温过滤过程中适当添加氧(如:2%O_2),可有效降低PBG焦油收率,且不会形成大分子多环芳烃,有助于解决粗燃气过滤的过滤介质堵塞问题。     

Rapid Diagnosis of Type II Diabetes Using Fourier Transform Mid-Infrared Attenuated Total Reflection Spectroscopy Combined with Support Vector Machine

Type II diabetes was diagnosed by Fourier transform mid-infrared (FTMIR) attenuated total reflection (ATR) spectroscopy in combination with support vector machine (SVM). Spectra of serum samples from 65 patients with clinical confirmed type II diabetes mellitus and 55 healthy volunteers were acquired using ATR-FTMIR and were first pretreated by three pretreatments (Savitzky–Golay smoothing, multiple scattering correction, and wavelet transforms algorithms) to reduce the interfering information before establishing the SVM models. The parameters of SVM (penalty factor C and kernel function parameter gamma) were optimized to improve the generalization abilities of the models. A grid search method (GS), genetic algorithm (GA), and particle swarm optimization (PSO) algorithm, were used to find out the optimal parameter values. The results showed that the maximum accuracies were 95.74, 97.87, and 89.36% for the optimized GS, GA, and PSO algorithms. The maximum sensitivities were 96, 100, and 92, and the maximum specificity were 95.45, 95.45, and 86.36%, respectively. The results indicated that the accuracy of type II diabetes was improved using the GS, GA, and PSO algorithms for optimizing the SVM parameters. The GA was found to be slightly better than the GS and PSO. The results of the experiment confirmed that the combination of the ATR-FTMIR spectroscopy and SVM was able to rapidly and accurately diagnose type II diabetes without reagents.     

Performance evaluation of the zero‐multipole summation method in modern molecular dynamics software

The zero‐multiple summation method (ZMM) is a cutoff‐based method for calculating electrostatic interactions in molecular dynamics simulations, utilizing an electrostatic neutralization principle as a physical basis. Since the accuracies of the ZMM have been revealed to be sufficient in previous studies, it is highly desirable to clarify its practical performance. In this paper, the performance of the ZMM is compared with that of the smooth particle mesh Ewald method (SPME), where the both methods are implemented in molecular dynamics software package GROMACS. Extensive performance comparisons against a highly optimized, parameter‐tuned SPME implementation are performed for various‐sized water systems and two protein–water systems. We analyze in detail the dependence of the performance on the potential parameters and the number of CPU cores. Even though the ZMM uses a larger cutoff distance than the SPME does, the performance of the ZMM is comparable to or better than that of the SPME. This is because the ZMM does not require a time‐consuming electrostatic convolution and because the ZMM gains short neighbor‐list distances due to the smooth damping feature of the pairwise potential function near the cutoff length. We found, in particular, that the ZMM with quadrupole or octupole cancellation and no damping factor is an excellent candidate for the fast calculation of electrostatic interactions. © 2018 Wiley Periodicals, Inc.     

Development of non‐bonded interaction parameters between graphene and water using particle swarm optimization

New Lennard‐Jones parameters have been developed to describe the interactions between atomistic model of graphene, represented by REBO potential, and five commonly used all‐atom water models, namely SPC, SPC/E, SPC/Fw, SPC/Fd, and TIP3P/Fs by employing particle swarm optimization (PSO) method. These new parameters were optimized to reproduce the macroscopic contact angle of water on a graphene sheet. The calculated line tension was in the order of 10⁻¹¹ J/m for the droplets of all water models. Our molecular dynamics simulations indicate the preferential orientation of water molecules near graphene–water interface with one O H bond pointing toward the graphene surface. Detailed analysis of simulation trajectories reveals the presence of water molecules with ≤∼1, ∼2, and ∼4 hydrogen bonds at the surface of air–water interface, graphene–water interface, and bulk region of the water droplet, respectively. Presence of water molecules with ≤∼1 and ∼2 hydrogen bonds suggest the existence of water clusters of different sizes at these interfaces. The trends observed in the libration, bending, and stretching bands of the vibrational spectra are closely associated with these structural features of water. The inhomogeneity in hydrogen bond network of water at the air–water and graphene–water interface is manifested by broadening of the peaks in the libration band for water present at these interfaces. The stretching band for the molecules in water droplet shows a blue shift as compared to the pure bulk water, which conjecture the presence of weaker hydrogen bond network in a droplet. © 2017 Wiley Periodicals, Inc.     

Effects of bubble size and approach velocity on bubble–particle interaction – a theoretical study

A theoretical analysis of the atomic force microscopy (AFM) approach–retract dynamic interaction between an air bubble and a hydrophilic silica plane was carried out based on the well-established Stokes–Reynolds–Young–Laplace model. An air bubble with different radii attached to the end of a cantilever approached the silica surface with different approach velocities in a 10^?3?M KCl solution. Results showed that with increasing approach velocity (0.1, 1, and 10?µm/s), the repulsive force, flattened area of the film, and hydrodynamic suction force between the 100-µm bubble and the silica plane increased. The film continued thinning at the initial stages of bubble retraction because of the attractive hydrodynamic pressure. When the bubble size decreased, the influence of hydrodynamic pressure was less evident. The final film thickness before bubble retraction was similar to the theoretical equilibrium thickness when the Laplace pressure was equal to the disjoining pressure.     

A Monte Carlo Method to Quantify the Effect of Reactor Residence Time Distribution on Polyolefins Made with Heterogeneous Catalysts: Part I—Catalyst/Polymer Particle Size Distribution Effects

Polyolefins are commercially produced in continuous reactors that have a broad residence time distribution (RTD). Most of these polymers are made with heterogeneous catalysts that also have a particle size distribution (PSD). These are totally segregated systems, in which the catalyst/polymer particle can be seen as a microreactor operated in semibatch mode, where the reagents (olefins, hydrogen, etc.) are fed continuously to the catalyst/polymer particle, but no polymer particle can leave. The reactor RTD has a large influence on the PSD of the polymer particles leaving the reactor, as well as in polymer microstructure and properties, polymerization yield, and composition of reactor blends. This article proposes a Monte Carlo model that can describe how particle RTD in a single or a series of reactors can affect the PSD of polymer particles made under a variety of operation conditions. It is believed that this is the most flexible model ever proposed to model this phenomenon, and can be easily modified to track all properties of interest during polyolefin production in continuous reactors with heterogeneous catalysts.     

The Effect of Residence Time Distribution on the Slurry‐Phase Catalytic Ethylene Polymerization: An Experimental and Computational Study

This work is focused on the development and validation of a model accounting for the impact of the reactor residence time distribution in well‐stirred slurry‐phase catalytic polymerization of ethylene. Particle growth and morphology are described through the Multigrain model, adopting a two‐site model for the catalyst and a conventional kinetic scheme. Particle size distribution and polymer properties (average molecular weights and polydispersity) are computed as a function of particle size through a segregated model, assuming that neither breakage nor aggregation occur. Reactors are modeled by means of fundamental mass conservation equations. The model is applied to a system constituted by a series of two ideal continuous stirred tank reactors, where the synthesis of polyethylene with bimodal molecular weight distribution is performed, employing the initial catalyst size distribution as the only adjustable parameter. The model provides insights at the single particle scale for each specific size, thus highlighting the inhomogeneity which arises from the synergic effects of chemical kinetics and residence time distributions in both reactors. The satisfactory agreement between model results and experimental data, in terms of particle size distribution and average molecular weights, confirmed the suitability of the model and underlying assumptions.     

Kinetic and particle size studies of emulsion polymerization of methyl methacrylate and styrene with using polyamidoamine dendrimer as seed

The emulsion polymerization of methyl methacrylate (MMA) and styrene (St) were investigated with using polyamidoamine (PAMAM) dendrimer as seed, potassium persulfate as initiator and sodium dodecyl sulfate as emulsifier. The effects of 4.0GPAMAM dendrimer concentration, initiator concentration, emulsifier concentration, monomer concentration, and polymerization temperature on the monomer conversion and polymerization rate were investigated. At the same time, the influence of the generation of PAMAM dendrimer on latex particle size was studied also. The results showed that the monomer conversion and polymerization rate increased with increasing initiator concentration, emulsifier concentration, monomer concentration, and polymerization temperature. But polymerization rate increased firstly with an increase in the 4.0GPAMAM dendrimer from 0.03 g to 0.09 g and then decreased with further increase to 0.12 g. When the concentration of 4.0GPAMAM dendrimer less than 1.449 × 10^?4 mol/L, the kinetic equation can be expressed by Rp∝[4.0GPAMAM]^0.772[SDS]^0.562[KPS]^0.589[M]^0.697, and the activation energy (Ea) of emulsion polymerization is 62.56kJ/mol. In additional, the copolymer latex particle size decreased and possessed monodispersity with increasing the generation of PAMAM dendrimer. According to FT-IR spectrum analysis, PAMAM dendrimer is successfully incorporated into the poly(PAMAM-St–MMA) latex particles.     

Structure and Dynamics in the Nucleosome Revealed by Solid‐State NMR

Eukaryotic chromatin structure and dynamics play key roles in genomic regulation. In the current study, the secondary structure and intramolecular dynamics of human histone H4 (hH4) in the nucleosome core particle (NCP) and in a nucleosome array are determined by solid‐state NMR (SSNMR). Secondary structure elements are successfully localized in the hH4 in the NCP precipitated with Mg²⁺. In particular, dynamics on nanosecond to microsecond and microsecond to millisecond timescales are elucidated, revealing diverse internal motions in the hH4 protein. Relatively higher flexibility is observed for residues participating in the regulation of chromatin mobility and DNA accessibility. Furthermore, our study reveals that hH4 in the nucleosome array adopts the same structure and show similar internal dynamics as that in the NCP assembly while exhibiting relatively restricted motions in several regions consisting of residues in the N‐terminus, Loop 1, and the α3 helix region.