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在本工作中,甲烷水合物的生长动力学是通过甲醇、乙醇、乙二醇三种不同醇类抑制剂存在下的分子动力学模拟研究的.模拟结果发现,三种醇类都可作为甲烷水合物的抑制剂,醇类分子中的亲水性羟基极大地破坏了水合物笼的结构,并且羟基可以与局部的液态水分子形成氢键,从而增加了形成水合物笼型结构的难度,导致甲烷水合物的生长速率降低.对于甲醇分子,甲醇分子的亲水性羟基与水分子形成氢键从而破坏了水分子结构,而亲油性甲基对周围的水分子具有簇效应,两者都会降低水合物生长速率;对于乙二醇和乙醇分子,它们只含有羟基,特别是乙二醇分子含有两个羟基,其对H2O分子有很强的吸附作用,导致水合物生长速率降低.在抑制效果方面,甲醇分子最优,乙二醇稍微优于乙醇. 相似文献
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添加正辛醇的溴化锂水溶液汽液界面微观形态 总被引:1,自引:0,他引:1
采用分子动力学方法研究303 K时,添加正辛醇(1-octanol)的溴化锂水溶液汽液界面的微观形态、密度分布和结构性质.模拟结果表明: Li+、Br在汽液界面处解吸;正辛醇分子吸附在汽液界面并在界面处优势取向;醇分子的亲水基会尽可能多地趋向水分子,二者在界面处以氢键相互作用.同时,在非平衡条件下,采用分子动力学方法模拟了添加或未添加正辛醇的溴化锂水溶液吸收水蒸气的动态过程,发现在短时间内,部分水蒸气分子吸附在汽液界面处或到达溶液内部. 相似文献
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应用分子动力学模拟方法研究了室温条件下四氟硼酸钠(NaBF4)/水混合体系中水分子的微观结构、IR光谱以及转动动力学. 考察了混合物体系中水分子的摩尔分数浓度分别为6.25%、25.0%、50.0%、75.0%、90.0% 和99.6%时体系的结构和动力学性质. 研究显示在不同水分子含量的混合物中水分子以自由分子存在,随着混合物中水分子摩尔分数的增加,水分子的转动和弯曲振动带红移,而O-H伸缩振动蓝移,混合物中水分子内和分子间的氢键和非谐性相互作用增强,分子平动和转动变得困难和缓慢,研究结果与实验观测一致. 相似文献
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水分子通过碳纳米管的运输行为对认识生命的新陈代谢活动、海水淡化和纳米运输器件有着重要的参考作用.本文通过分子动力学的方法研究了水分子通过形变碳纳米管的运输行为,即椭圆柱状碳纳米管的离心率e对管内水分子输运的影响.结果发现椭圆柱状碳纳米管的离心率对管内水分子的偶极矩概率分布、径向函数分布和流量有重要的影响作用.分析认为碳纳米管的形变使管内水分子的偶极矩态及其运输状态发生变化;同时也发现在一定范围内通过改变碳纳米管的形状能起到分子开关的作用. 相似文献
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水分子通过碳纳米管的运输行为对认识生命的新陈代谢活动、海水淡化和纳米运输器件有着重要的参考作用. 本文通过分子动力学的方法研究了水分子通过形变碳纳米管的运输行为, 即椭圆柱状碳纳米管的离心率e对管内水分子输运的影响. 结果发现椭圆柱状碳纳米管的离心率对管内水分子的偶极矩概率分布、径向函数分布和流量有重要的影响作用. 分析认为碳纳米管的形变使管内水分子的偶极矩态及其运输状态发生变化; 同时也发现在一定范围内通过改变碳纳米管的形状能起到分子开关的作用. 相似文献
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In this paper we present some simulation results about the behaviour
of water molecules inside a single wall carbon nanotube (SWNT). We
find that the confinement of water in an SWNT can induce a wave-like
pattern distribution along the channel axis, similar phenomena are
also observed in biological water channels. Carbon nanotubes(CNTs)
can serve as simple nonpolar water channels. Molecular transport
through narrow CNTs is highly collective because of tight hydrogen
bonds in the protective environment of the pore. The hydrogen bond
net is important for proton and other signal transports. The average
dipoles of water molecules inside CNTs (7,7), (8,8) and (9,9) are
discussed in detail. Simulation results indicate that the states of
dipole are affected by the diameter of SWNT. The number of hydrogen
bonds, the water--water interaction and water--CNT interaction are
also studied in this paper. 相似文献
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Minseok Song 《Molecular physics》2014,112(20):2658-2664
We perform molecular dynamics simulations to study the transport of geometrically modified water models through channels of carbon nanotube (CNT) membranes. We use two modifications to an existing water model (extended simple point charge SPC/E) as representative surrogates of molecular fluids: (1) bent model (model B) in which the HOH angle is varied while keeping the dipole moment constant by adjusting the OH bond length and (2) modified bent model (model MB) in which the HOH angle changes without any change in OH bond length thereby changing the dipole moment. Interestingly, we find that the fluid transport is a nonmonotonic function of the bond angle for both fluid models. This observed trend is not anticipated based on the fluid density as a function of the bond angle inside and outside of the nanotube channel. However, the average residence time of transmitted molecules through the channel provides an approximately inverse linear correlation with the observed flux, independent of the fluid model. Based on these correlations, we have developed an empirical design parameter connecting fluid transport through CNTs as a function of average occupancy (number of fluid molecules inside the nanotube) and the average residence time. Our results suggest that transport through carbon nanotubes can be sensitive to small changes in the structure of fluid molecules that can potentially be utilised for mixture separation. 相似文献
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碳纳米管管腔作为分子物质的纳米通道,其储存或输送水的能力具有重要研究价值.为了研究碳纳米管管腔受限空间对水分子团簇结构和分布的影响,本文采用分子动力学方法探究了管径、手性和温度对单壁碳纳米管管腔内水的结构和分布的影响.结果表明:在常温下,管径尺寸范围为1.018—1.253 nm的单壁碳纳米管管内易形成有序的多元环水结构,此范围以外碳纳米管管内难以形成水的有序结构;且随着管径尺寸增大,多元环水呈现由三元环至六元环的结构变化;范德瓦耳斯势分布分析表明,在上述管径范围内,水分子趋向于贴近碳纳米管管壁分布而形成水的有序结构.对比管径尺寸差别较小的碳纳米管,其手性对多元环水结构影响不大.多元环水结构的稳定性表现出温度依赖性,管径较大的碳纳米管内的多元环水的有序结构更易随温度升高而消失. 相似文献
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Isamu Ogura Hiromu Sakurai Kohei Mizuno Masashi Gamo 《Journal of nanoparticle research》2011,13(3):1265-1280
We investigated the release potential of single-wall carbon nanotubes (CNTs) produced by the super-growth method during their
manufacturing and handling processes at a research facility. We generally sampled air at points both outside and inside of
protective enclosures such as a glove box and fume hood. Sampling the air outside of the enclosures was intended to evaluate
the actual exposure of workers to CNTs, while sampling the air inside the enclosures was performed to quantify the release
of CNTs to the air in order to estimate the potential exposure of workers without protection. The results revealed that airborne
CNTs were generated when (1) CNTs were separated from the substrates using a spatula and placed in a container in a glove
box; (2) an air gun was used to clean the air filters (containing dust that included CNTs) of a vacuum cleaner; (3) a vacuum
cleaner was used to collect CNTs (emission with exhaust air from the cleaner); (4) the container of CNTs was opened; and (5)
CNTs in the bin of the cleaner were transferred to a container. In these processes, airborne CNTs were only found inside the
enclosures, except for a small amount of CNTs released from the glove box when it was opened. Electron microscopic observations
of aerosol particles found CNT clusters, which were fragments of CNT forests, with sizes ranging from submicrometers to tens
of micrometers. 相似文献
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Yu Zhong Yong Zhang Hao Liu Ruying Li Hakima Abou-Rachid Louis-Simon Lussier 《Journal of Physics and Chemistry of Solids》2010,71(2):134-1849
In this work, we have performed synthesis of nitrogen-doped carbon nanotubes using chemical vapor deposition method. Morphology, structure and composition of the carbon nanotubes (CNTs), as well as concentration and distribution of nitrogen inside CNTs are characterized by scanning electron microscopy, transmission electron microscopy, X-ray dispersive spectroscopy and X-ray photoelectron spectroscopy techniques. A bamboo-like structure of the nitrogen-doped CNTs has been observed. Temperature dependency on the synthesis of nitrogen-doped carbon nanotubes has been investigated and discussed. Diameter and growth rate of these hybrid materials are obviously temperature dependent. Nitrogen concentration inside the CNTs increases with declining synthesis temperature. Nitrogen-doped CNTs with nitrogen content up to 10.4 at% can be achieved at a low temperature of 800 oC. Synthesis of the high nitrogen CNTs proposes a feasible way to develop novel nanoenergetic materials. Besides the experimental study, we have carried out Density Functional Theory calculations on five energetic molecules named n-oxides of 3,3′-azo-bis(6-amino-1,2,4,5-tetrazine) (DAATO), where n=1-5 refer to oxygen atoms, encapsulated in CNTs (10,10), in order to investigate the chemical stabilization of filled DAATO_n inside CNTs (10,10). In fact, the predicted adsorption energy values confirmed the chemical stability of the hybrid systems DAATO_n@CNTs (10,10) under normal conditions. 相似文献
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The diffusion dynamics and structure evolvement of the transition metal (TM=Ni, Cu, Au, and Pt) atoms decorating carbon nanotubes
(CNTs) with differences have been systematically studied by Monte Carlo (MC) simulation. The studies show that TM atoms can
be encapsulated inside, aggregated and even wrapped on the surface of the CNT, which depend on the interactions among TM–TM
and TM–C during the spontaneous diffusion process. The decorating effect is greatly influenced by the diameters of CNTs, TM
atoms tend to be encapsulated inside the tube in the relatively large CNTs, while they are inclined to stack on the surface
for the small ones. More interestingly, Au and Pt atoms would wrap around the smaller CNT, whereas Ni and Cu atoms are still
clustering outside of the CNTs with the increase of the number of TM atoms. Simulation results indicate that Pt and Au possess
a better wetting effect with CNT than Ni and Cu. 相似文献
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The Co-filled carbon nanotubes (CNTs) film was produced on silicon substrate by electron cyclotron resonance microwave plasma chemical vapor deposition (ECR-CVD). The effects of different plasma powers of 200, 300, 400 and 500 W, on the morphology, structure and electrical properties of the CNTs film, were studied. The results showed that the surface density of the vertical nanotubes decreased when the plasma power was higher than 200 W. When plasma power of 300 W was used, the ends of the metal-filled carbon nanotubes (MF-CNTs) became straighter and more uniform. The Co-filled CNTs grown at 300 and 400 W had a current discharge at the applied voltages of 30 and 40 V, respectively. In addition, the surface morphology and the structure of the CNTs film were examined using scanning electron microscopy (SEM) and high-resolution field emission gun transmission electron microscopy (TEM). Energy dispersive X-ray spectroscopy (EDXS) analyses were performed to identify the composition of the material inside the CNTs. 相似文献
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We investigate if there is any inertial dragging effect associated with vacuum energy. Spacetime inside and outside a rotating thin shell, as well as the mechanical properties of the shell, are analyzed by means of Israel's general relativistic theory of surface layers. Our investigation generalizes that of Brill and Cohen, who found vacuum-solutions of Einstein's field equations (with vanishing cosmological constant), inside and outside a rotating shell. We include a nonvanishing vacuum-energy inside the shell. It is found that the inertial dragging angular velocity increases with increasing density of vacuum energy. 相似文献
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We fabricated carbon nanotube (CNT) emitters by a spray method using a CNT suspension with ethanol. Indium with a low melting pointing metal or indium tin oxide (ITO) was deposited on the glass substrate. The CNTs were sprayed on these layers and thermally annealed. The sprayed CNTs on an ITO were obtained a high emission current density, field enhancement factor, and a uniform emission pattern than the sprayed CNTs on an ITO layer. We found that the sprayed emitters on the indium layer had good field emission characteristics because of the strong adherence between the metal layer and CNTs. 相似文献
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利用密度泛函理论系统的研究了单壁碳纳米管的曲率对Rh原子在锯齿型碳管内外的吸附行为, 发现Rh原子在管外吸附比管内稳定; 随着碳管管径的增加, 曲率减小, 管内外吸附能的差值逐渐减小, 接近Rh原子在石墨烯上的吸附能. 电荷密度分析表明, 由于卷曲效应使碳纳米管管外的电荷密度大于管内, 随着曲率减小, 这种差别逐渐减小. 管内外吸附Rh原子的Bader电荷差值及局域态密度差别亦随着曲率的下降而减小, 这与Rh原子在管内外吸附能的变化规律相一致. 相似文献