聚乙烯/银纳米颗粒复合物的分子动力学模拟研究

通过分子动力学模拟对聚乙烯/银纳米颗粒复合物的结构、极化率和红外光谱、热力学性质、力学特性进行计算, 分析其随模拟温度和银颗粒尺寸的变化规律. 模拟结果表明: 聚乙烯/银纳米颗粒复合物为各向同性的无定形结构, 温度升高可提高银纳米颗粒的分散均匀性; 银纳米颗粒表面多个原子层呈现无定形状态, 并在银颗粒和聚乙烯基体的界面形成电极化层, 界面区域随颗粒尺寸和温度的增加分别减小和增加; 与聚乙烯体系相比, 聚乙烯/银纳米颗粒复合物的极化率高很多, 且随温度的升高和银颗粒尺寸的减小而增大; 银颗粒尺寸直接影响界面电偶极矩的强度和振动频率, 红外光谱峰强度和峰位随颗粒尺寸发生变化; 聚乙烯/银纳米颗粒复合物具有比聚乙烯体系更高的等容热容和与聚乙烯体系相反的负值热压力系数, 热容随颗粒尺寸的变化较小, 但随温度的升高而明显减小, 具有显著的温度效应; 热压力系数随温度的变化较小, 但随颗粒尺寸的增加而减小, 具有明显的尺度效应, 温度稳定性更好; 聚乙烯/银纳米颗粒复合物的力学特性表现出各向同性材料的弹性常数张量, 具有比聚乙烯体系更高的杨氏模量和泊松比, 并且都随温度的升高和银颗粒尺寸的增大而减小, 加入银纳米颗粒可有效改善聚乙烯的力学性质. 关键词： 分子动力学模拟 聚合物纳米复合物 纳米颗粒     

Fe_3O_4纳米颗粒/聚二甲基硅氧烷复合材料磁电容效应的研究

提出了一种以Fe3O4纳米颗粒和聚二甲基硅氧烷(PDMS)组成的复合材料为介质的平行板磁电容结构,并对其产生的磁电容效应的特点以及影响磁电容效应的因素进行了研究.对不同粒径的Fe3O4纳米颗粒按不同比例与PDMS混合形成的复合材料进行了测试.研究表明,与无磁场情况相比,在外磁场作用下,Fe3O4纳米颗粒/PDMS复合材料的电容值和介电损耗均发生了改变,产生了磁电容效应.由该复合材料磁电容效应所产生的电容变化量随着纳米颗粒混合浓度的增大而增大,并且当纳米颗粒粒径尺寸大于常温超顺磁临界尺寸时,材料的电容变化量随着颗粒尺寸的减小而增大.     

聚酰亚胺/铜纳米颗粒复合物的分子动力学模拟研究

通过分子动力学模拟对聚酰亚胺/铜纳米颗粒复合物的形态结构、 热力学性质、力学特性进行计算, 分析其随模拟温度和纳米颗粒尺寸的变化规律. 模拟结果表明, 聚酰亚胺/铜纳米颗粒复合物为各向同性的无定形态结构, 铜纳米颗粒与聚酰亚胺基体之间通过较强的范德华作用结合在一起使结构更加稳定, 铜纳米颗粒表面多个原子层呈现无定形状态, 在铜颗粒和聚酰亚胺基体之间形成界面层, 界面区域随颗粒尺寸和温度的增加分别减小和增加. 聚酰亚胺/铜纳米颗粒复合物的等容热容随着颗粒尺寸增大而明显增高, 随温度变化比聚酰亚胺体系更为缓慢, 在较低温度下较小颗粒尺寸复合物的热容比聚酰亚胺体系更低. 聚酰亚胺/铜纳米颗粒复合物的热压力系数随颗粒尺寸增加而显著增大, 比聚酰亚胺体系的热压力系数更小, 且随温度升高而减小的程度要小得多. 聚酰亚胺/铜纳米颗粒复合物的热力学性质表现出明显的尺度效应, 温度稳定性明显高于聚酰亚胺体系. 聚酰亚胺/铜纳米颗粒复合物的力学特性表现出各向同性材料的弹性常数张量, 具有比聚酰亚胺体系更低的杨氏模量和泊松比, 随温度升高分别减小和增大, 与聚酰亚胺体系随温度的变化趋势相反, 且杨氏模量的温度稳定性显著提高, 同时泊松比随纳米颗粒尺寸增大而减小, 具有明显的尺度效应. 加入铜纳米颗粒形成复合物可获得与聚酰亚胺体系显著不同的力学新特性. 关键词： 分子动力学模拟 聚合物纳米复合物 聚酰亚胺 纳米颗粒     

红外光谱技术在纳米NiFe2O4制备过程中的应用

采用溶胶 凝胶法制备NiFe2 O4 纳米粉末 ,并经不同温度热处理 .测定了制备过程中各阶段的红外吸收光谱和不同温度处理样品的红外漫反射光谱 .结果表明 ,红外吸收光谱较好地反映了溶胶 凝胶法制备NiFe2 O4 纳米粉末过程中结构的变化 ,为确定热处理温度提供了实验依据 ,彻底消除有机物 ,热处理需在 40 0℃以上 ;红外漫反射谱可以较好地反映粉末的尺寸效应和形态效应 ,粉末粒径越小 ,漫反射函数 (K M)值越大 ;当粒径达到一定尺寸时 ,红外漫反射的尺寸效应消失     

纳米锗颗粒镶嵌薄膜的吸收光谱研究

用离子束溅射技术和热处理方法，制备出颗粒尺寸和镶嵌密度均可控制的高质量Ｇｅ－ＳｉＯ２纳米颗粒镶嵌薄膜，在室温下测量了不同粒度纳米锗颗粒镶嵌薄膜样品的吸收光谱，观测到在可见光区有较强的光吸收和吸收带边蓝移。研究表明：镶嵌在经缘介质薄膜中的纳米锗颗粒的能量带是量子化的，随着纳米锗粒子平均尺寸的减小，其吸收带隙增加，吸收带边蓝移的程序相应增大。     

带电多孔二氧化硅纳米颗粒在硫醇/磷脂混合双层膜上的非特异性吸附

制备了表面带阴/阳离子的多孔二氧化硅纳米颗粒, 通过QCM-D研究了颗粒在不同pH值环境下与磷脂膜的非特异性吸附情况. 结果表明, NH₂-MSN 在4–8的pH值范围内与磷脂膜相互吸引, 而COOH-MSN由于与磷脂膜的电性始终保持一致而无法发生吸附现象. 本研究能够帮助理解和预测纳米颗粒与细胞膜间的相互作用, 为药物输运提供载体, 有助于多孔二氧化硅纳米颗粒在药物输运体系中的应用. 关键词： 多孔二氧化硅纳米颗粒 磷脂膜 非特异性吸附 QCM-D     

钛酸锶纳米颗粒界面层特性的光谱学研究

利用拉曼光谱和紫外—可见光漫反射吸收光谱研究了颗粒度为10—80 nm的钛酸锶纳米颗粒的界面层特性.研究发现,当样品颗粒度从80 nm减小至10 nm时,一阶极化TO₂模的拉曼强度有显著增加,表明在样品边界层中存在由增强表面缺陷偶极子造成的微极化区.相反,一阶非极化TO₃模的拉曼强度随颗粒度的减小而降低.同时,发现TO₂和TO₃模的频率随着颗粒度的减小而发生软化,表明Ti—O 键的键长随颗粒度减小而增加,与XRD观察到 关键词： 纳米钛酸锶颗粒 微极化区 晶格扩张 表面缺陷态     

氮化硅薄膜中硅纳米颗粒的形成机制研究

采用等离子体增强化学气相沉积技术,以SiH₄作为硅源, NH₃和N₂共同作为氮源,在单晶硅衬底上制备了不同的氮化硅薄膜. X射线衍射分析薄膜晶体结构,通过计算晶格尺寸大小证明了纳米硅颗粒的存在. 傅里叶变换红外光谱分析了薄膜中的键合作用的变化并结合化学反应过程对氮化硅薄膜中纳米硅颗粒的形成机制进行了研究,发现Si—Si键作为硅纳米颗粒的初始位置, 当反应朝着生成Si—Si的方向进行时,可以促进氮化硅薄膜中硅纳米颗粒的形成. X射线衍射分析和光致发光实验结果表明Si—Si键浓度增大时, 所形成的纳米硅颗粒的尺寸和浓度都随之增大.     

多孔SiO2包裹磁性纳米颗粒Fe3O4的制备与表征

采用加热分解油酸铁法制备了Fe₃O₄磁性纳米颗粒,并用有机模板和反相微乳液相结合的方法将磁性纳米颗粒包裹在多孔二氧化硅中.用红外光谱(FTIR)研究了不同的处理方式对油酸铁表面官能团的影响及油酸的反应浓度和加热分解油酸铁的过程中升温速率对Fe₃O₄纳米颗粒的影响.结果表明,用乙醇和丙酮处理后的固态蜡状油酸铁表面的油酸基团会受到损害,将不利于加热分解时形成单分散性的Fe₃O₄纳 关键词： 3O₄纳米颗粒')" href="#">Fe₃O₄纳米颗粒 2包裹')" href="#">多孔SiO₂包裹 反相微乳液法 油酸铁     

小尺寸铕(Ⅲ)配合物荧光纳米颗粒的制备

利用再沉淀法分别制备出了小尺寸(~10nm)纯相和杂相的Eu³⁺配合物荧光纳米颗粒。所制备的纯相的荧光纳米颗粒在水溶液中容易聚集,并且荧光猝灭严重。相比较而言,掺有适量疏水性硅烷的杂相纳米颗粒则具有较强的荧光、均匀的尺寸和良好的分散性。硅烷在碱性环境下(pH=9)迅速地水解,而后在纳米微粒的表面形成二氧化硅薄层。亲水的二氧化硅薄层消除了Eu³⁺配合物纳米颗粒间的疏水相互作用,进而防止了纳米颗粒的聚集,从而导致了杂相荧光纳米颗粒发光性能的提高。     

Tensile properties and interfacial interactions of bimodal hard/soft latex blends

In this work, the effect of composition, particle size and particle size ratio on the tensile properties of well-characterized hard/soft latex blends was investigated. Four blends of hard/soft latices, with varying particle sizes (either small or large), and volume fractions of 100/0, 80/20, 60/40, 50/50, 40/60, 20/80 and 0/100 were studied. The stress at break increased and the strain at break decreased as the amount of hard particles in the blend increased. A simple model, introduced by Pukanszky for filled polymers and polymer blends, proved to be a very useful tool for evaluating the tensile properties of the latex blends. Parameter B of the model could be related to the specific surface of the dispersed hard particles and the particle size ratio. Increasing the specific surface of the dispersed hard particles resulted in an increase in parameter B. The influence of particle size ratio on parameter B was shown to depend on the formation of aggregates.     

Ignition of fuel/air mixtures by radiatively heated particles

The current work examines the ignition of fuel/air mixtures by particles which have been heated up rapidly by intense electromagnetic radiation from an infrared laser source. Experiments have been conducted at relatively large beam sizes, where ignition times are a function of the irradiance. Particles in the form of fine powders were placed into a chamber filled with ignitable butane/air mixtures. Possible ignition is shown for a range of carbon based materials including different carbon blacks, graphite, the C₆₀ fullerene and diamond powder, as well as for non-reactive powders such as silicon carbide, iron-, copper- and silicon oxides. The irradiance was varied independently and results are shown to become independent of the size of the irradiated area if a sufficiently large area is illuminated. The particle size was found to have a significant impact on the time to ignition. Specifically, finer particles lead to shorter ignition times due to the higher surface area to volume ratio which reduces both particle and gas heating times. Ignition could be achieved across the whole flammability range of butane/air using carbon black and silicon carbide particles, although, near the rich flammability no ignition could be obtained with carbon black.     

SiO2 Reinforced EVM/TPU Blends: Bound Rubber and Rheology Behavior

Silica is shown to be a more active filler than carbon black for the reinforcement of EVM/TPU blends. The static rheology of EVM/TPU blends is considerably influenced by a tightly bound rubber structure developing between the TPU and silica that was identified by a tetrahydrofuran extraction test and SEM observations. Dynamic rheology behavior corroborated the development of bound rubber and indicated the existence of the Payne effect because of filler-filler networks in the blends. The silica-TPU interaction is thermally unstable at 190°C and mechanically unstable at a shear frequency of 1 Hz.     

Effect of attrition milling on dispersion of onion like carbon in aqueous medium

Nanodiamond powders, synthesized by the detonation of explosives, can be transformed into onion like carbon (OLC) by means of thermal treatment in inert environments. OLC aggregates could not be reduced to nanometer sizes by conventional milling. The effect of milling with micron sized ceramic beads in water with polyacrylic acid on the dispersion of onion like carbon was investigated. The zeta potential of the OLC slurry with added surfactant was measured, in order to examine the electrostatic repulsion as a means of dispersing the OLC. The size of the OLC particles in water was measured using a particle size analyzer. Fourier transform infra-red spectroscopy, Raman spectroscopy, X-ray diffraction, and high-resolution transmission electron microscopy were used to observe the differences between the milled and non-milled OLC. The particle size of the OLC decreased steadily with increasing surfactant concentration in the water and milling time. By milling with a PAA concentration over 8.0×10^-4 m/L, the size of the OLC particles decreased to less than 100 nm. The effect of attritional milling with micron sized beads and the addition of surfactant on the dispersion of OLC was confirmed. It was observed that the defects on the dispersed OLC increased with increasing milling time. PACS 81.07.-b; 81.05.Tp; 81.05Uw; 83.80.Hj     

土壤粒度对基于近红外离散波长土壤全氮预测精度影响

土壤粒度是对土壤近红外光谱造成严重干扰的主要因素之一。通常在样本前处理阶段采用研磨和过筛土壤来降低土壤粒度干扰,在数据处理阶段通过对连续光谱微分法等数学方法消除土壤粒度干扰。但是对于近红外波段离散波长的建模,至今没有有效的方法消除土壤粒度干扰。为此,提出了土壤粒度修正法以解决土壤粒度干扰消除难题。首先建立土壤粒度修正模型,将农田采集的标准土壤在实验室烘干消除水分后,进行土样配置,得到4个土壤粒度（2.0, 0.9, 0.45, 0.2 mm）和6个全氮浓度等级（0, 0.04, 0.08, 0.12, 0.16, 0.2 g·kg-1）的96个土壤样本。采用MATRIX-Ⅰ型傅里叶变换近红外光谱仪采集土壤样本近红外光谱,计算四个不同粒度(每个粒度包含24个土壤样本)和全部土壤样本在每个波长处（850～2 500 nm）所有样本间吸光度的光谱标准偏差,分析得到土壤粒度的特征波段为1 361和1 870 nm。采用特征波段吸光度比值作为单一输入变量建立SVM土壤粒度分类模型,土壤粒度整体分类准确率为93.8%,表明对土壤粒度进行分类是可行的。选择本研究团队开发的基于近红外波段离散波长(1 070, 1 130, 1 245, 1 375, 1 550, 1 680 nm)吸光度的车载土壤全氮检测仪对提出的土壤粒度修正模型进行验证。结果表明修正后粒度为2.0,0.9和0.45 mm的吸光度和原始土壤吸光度分别降低了62%,74%,111%和61%。表明土壤粒度修正法可以显著减小土壤粒度干扰。最后采用BPNN建立不同吸光度的全氮模型,相较于原始吸光度模型,修正后的土壤吸光度模型R2_v提高了25%。表明提出的土壤粒度修正法可以显著减小土壤粒度对近红外光谱离散波长吸光度的干扰,提高车载土壤全氮检测仪的测量精度。     

Preparation of magnetic nanoparticles by pulsed plasma chemical vapor synthesis

FePt nanoparticle is expected as a candidate for the magnetic material of the high density recording media. We attempted to synthesize FePt alloy nanoparticles using 13.56 MHz glow discharge plasma with the pulse operation of a square-wave on/off cycle of plasma discharge to control the size of nanoparticles. Vapors of metal organics, Biscyclopentadienyl iron (ferrocene) for Fe and (Methylcyclopentadienyl) trimethyl platinum for Pt, were introduced into the capacitively coupled flow-through plasma chamber, which consisted of shower head RF electrode and grounded mesh electrode. Synthesis experiments were conducted at room temperature under the conditions of pressure 0.27 Pa, source gas concentration 0.005 Pa, gas residence time 0.5 s and plasma powers 60 watts. Pulse width for plasma duration was chosen from 0.5 to 30 s and plasma off period was 4 s to each pulse operation. Visual observations during the particle growth showed plasma emission in the bulk region was increased with the particle growth. These were theoretically explained by using the model for both transient particle charging in the plasma and single particle behavior in the stationary plasma as well as assuming the similarity between the negative charged particle and negative gas containing plasma. Synthesized nanoparticles were directly collected onto TEM grid, which was placed just below the grounded mesh electrode in the plasma reactor downstream. TEM pictures showed two kinds of particles in size, one of which was nanometer size and isolated with crystal structures and the other appeared agglomerate of nanometer size particles. The size of agglomerated particle was controlled in the 10–120 nm range by varying the plasma-on time from 0.5 to 30 s, although the nanometer size particles did not change. The composition of FePt alloy particles could be altered by adjusting the source gas feed ratio. Also magnetization of FePt nanoparticles was measured by use of SQUID (superconducting quantum interference device) magnetometry measurements. As-synthesized FePt nanoparticles did not exhibit loop-shape characteristic, which indicated superpamagnetic property. Annealed nanoparticles with the composition of Fe₅₈Pt₄₂ at 650°C in atmospheric hydrogen showed clear hysterisis loop with the coercivity as large as 10 KOe.     

Non-Destructive In-Situ Study of White and Black Coating on Painted Pottery Sherds From Bancun Site (Henan,China) by Raman Microscopy

Abstract

Pottery sherds from the archaeological site of Bancun (Henan, China) were analyzed by Raman microscopy and the pigments used in the coating of this ancient (c. 4000–5000 BC) pottery were determined. It was found that bauxite was used to make the white pigment. The black coating was identified as a magnetite and its particle size was in the nanometer range. This work also showed that the size of pigment had influence on the color of the coating. In principle, Raman spectra could be used not only to identify the mineral source of the pigment but also to estimate the particle size of the pigments.     

Mesoporous Hybrid Materials by Simultaneous Pseudomorphic Transformation and Functionalization of Silica Microspheres

Non‐agglomerated amino‐functionalized mesoporous silica microspheres are synthesized by a one‐pot synthesis from a parent silica material. Narrow pore size distributions in the range from 3 to 5 nm are obtained with alkyltrimethylammonium structure‐directing agents (SDAs). By following the pseudomorphic transformation pathway, the particle size distribution and spherical morphology of the parent silica are retained during the synthesis. The products contain accessible and uniformly distributed amino groups. The average pore size and the ratio of small uniform mesopores (<5 nm) to larger mesopores and macropores can be controlled by choosing the appropriate SDA and by adjusting the concentration of the amino‐functionalized alkoxysilane precursor, leading to a variety of meso‐macroporous hybrid materials.     

Lithium insertion behavior of carbon nanowalls by dc plasma CVD and its heat-treatment effect

Lithium insertion behavior of carbon nanowall (CNW), which is a two-dimensional carbon nanostructures, was studied by cyclic voltammetry and charge/discharge measurements. It was found that CNW had reversible capacities of more than 200 mAh/g with stable charge/discharge potential like that of graphite even though the materials were produced at low temperature of 973 K. It was also found that CNW showed good responses of lithium insertion/extraction reaction because of their small and uniform particle size with well oriented graphene in nanometer scale. Heat treatment of CNW was found to purify the CNW from by-product amorphous carbon phase and the effect on their charge/discharge property was also clarified.