受限在单壁碳纳米管中水分子的扩散

将碳纳米管引入到与生命息息相关的离子通道膜的研究逐渐成为热点,其中的关键是要了解受限在膜孔道(碳纳米管)中的水分子行为.采用分子动力学模拟的方法研究分析了水分子在(6,6)、(7,7)、(8,8)等不同孔径的单壁碳纳米管内的扩散,模拟表明常温下水分子在(6,6)型管内形成水分子单链,在(7,7)型管内形成相互交错的水分子双链,在(8,8)型管内形成四边形堆叠结构.模拟比较了(8,8)管中水与体相下水的扩散系数,结果显示,水在(8,8)管中的扩散系数比体相下水的扩散系数要高出两个数量级.     

受限于碳纳米管中水分子特性的分子动力学模拟研究

利用分子动力学模拟研究了常温常压下受限于（8,8）（9,9）和（10,10）单壁碳纳米管中的水分子,对受限水分子平衡体系的状态和径向分布函数等静态性质进行了分析。结果显示,在不同管径的碳纳米管内部,水分子的微观结构都有高度的有序性。通过做水分子在碳纳米管内的均方位移与时间关系图,利用Einstein法算出不同管径中水分子的扩散系数,然后利用Knudsen扩散公式计算出的水分子的扩散系数,对种方法的计算结果进行比较。     

行业信息

科学家首次发现常温下碳纳米管中的水分子会冻结日本产业技术综合研究所和东京都立大学联合研究小组研究发现,在室温下使水蒸气进入非常细的筒状碳纳米管,结果水分子发生冻结。这是研究人员首次发现室温下的水在非高压环境中冻结现象。研究小组在室温27℃的情况下,使直径1.17nm的碳纳米管和水蒸气进入接近真空的实验装置,并设法让水蒸气进入碳纳米管,然后用X射线观察碳纳米管中的情况。结果发现,碳纳米管中的水分子发生了冻结,5个水分子相互连接成冰冻的轮状。当温度上升到45℃后,冰冻的水分子重又汽化,从碳纳米管中外泄。联合研究小组的主…     

受限于碳纳米管中水分子微观结构的分子动力学模拟研究

利用分子动力学模拟研究受限于不同管径中水分子的微观结构,改变温度,做出受限水分子的径向分布函数图,并对比说明。通过做水分子在碳纳米管内的均方位移与时间关系图,利用Einstein法算出不同管径中水分子的扩散系数,与利用Knudsen扩散公式计算出的水分子的扩散系数进行比较。     

双区静电除尘模拟设计中的颗粒荷电模型选用

大气污染治理水平的提高对静电除尘器的净化效率提出更高要求。利用数值模拟设计静电除尘器有助于优化结构和提高性能,而模拟过程中选用的颗粒荷电模型很大程度决定了模拟结果的准确性。通过建立双区静电除尘器电场、流场和颗粒运动模型,计算两种荷电模型下双区静电除尘器内部颗粒运动轨迹,分析荷电模型对荷电区和收尘区内颗粒轨迹的影响。通过两种荷电模型下0.4 μm颗粒和7.5 μm颗粒去除率模拟值与实测值的对比,发现荷电模型导致的模拟值差异随颗粒粒径的减小而增大。定电量模型适用于电场荷电为主的大粒径颗粒,对扩散荷电的忽略使得该模型下小粒径颗粒的模拟去除率远小于实测值。综合考虑电场荷电量和扩散荷电量随时间变化的模型可以很好地反映小粒径颗粒的荷电特性,更适用于对小粒径颗粒荷电行为特征的数值模拟。     

壁面电荷对铜表面冰黏附的影响研究

在过冷水式动态冰蓄冷中,低温换热表面上的冰黏附是系统稳定运行的主要威胁。研究表明,冰和换热表面的界面区域具有一层准液体层,其厚度是影响黏附强度的主要因素。壁面荷电可能增加冰的准液体层厚度,达到降低黏附强度的作用。因此,在同一水分子体系温度(T=255 K)的不同壁面荷电条件下,进行了铜壁面上黏附冰的平衡和脱附的分子动力学模拟,得到了黏附冰的准液体层厚度以及黏附强度。结果表明,相较于壁面不带电荷的工况,壁面电荷密度Q_static=±0.1123 e/nm²且保持不变时,准液体层的厚度变化很小,冰的黏附强度由于壁面与水分子之间的库仑相互作用增强而增大;当铜壁面采用脉冲荷电Q_period=±0.1123 e/nm²时,冰的准液体层厚度显著增加,黏附强度在可减小范围内减小31.9%。因此,壁面脉冲荷电是一种有效的降低冰黏附强度的方式。     

电凝并技术脱除PM2.5的研究现状及发展方向

针对传统除尘器无法有效捕集PM2.5的问题,笔者论述了同极荷电颗粒在交变电场中的凝并、异极性荷电粉尘的库伦凝并、异极荷电颗粒在交变电场中的凝并、异极荷电颗粒在直流电场中的凝并、四级凝并5种电凝并技术的研究现状,并提出了电凝并技术的发展方向。5种电凝并技术中,异极荷电颗粒在交变电场中的凝并效果较好;两区式异极荷电颗粒在交变电场中的凝并效果优于三区式。低温等离子体-电凝并技术将低温等离子体-电凝并设备直接置于管道中,对粉尘预荷电;基于原有布袋除尘器开发出双踪电笼布袋除尘装置,联合脱除PM2.5。利用低温等离子体-电凝并技术开发的复合反应器结构紧凑,占地面积小,对细微粒子的除尘效率高达99%,可实现脱硫脱硝脱汞的协同脱除,是电凝并技术的发展方向。     

碳纳米管改性聚脲材料的研究

制备了化学改性的碳纳米管,并用喷涂制样的方式制备了碳纳米管改性的聚脲材料。研究了碳纳米管的种类和添加量等因素对聚脲力学性能的影响。结果表明,涂膜的拉伸强度和撕裂强度随着原始碳纳米管含量的增多而降低;而随着改性碳纳米管添加量的增加,涂膜拉伸强度先升高后下降,撕裂强度提高,断裂伸长率降低;且改性单壁碳纳米管对聚脲材料力学性能的增强效果明显优于改性双壁和多壁碳纳米管的。     

电辅助磺化聚砜膜分离医药废水传递机理的分子动力学模拟研究

医药生产废水的膜法分离技术对实现绿色医药化工意义重大。其中,通过电场辅助强化膜分离效率,阻止荷电医药分子迁移、离子跨膜传递,有较好的应用前景。但目前尚无分子尺度模型揭示相关膜界面和膜传递通道内的分离机制,也制约了相关新型膜材料设计和膜技术研发。利用分子动力学模拟(MD)技术,从分子层面上探究电场辅助下的磺化聚砜膜(SPSf)分离头孢呋辛钠医药废水的机理,并模拟膜内含水量对离子传递行为的影响。模拟过程中能量、温度波动低于10%,证明模型设定与计算方法可靠;所构建模型玻璃化转变温度与实验值接近,证明所选力场合适,所得数据可用于后处理及结果分析。结果表明,外加电场增强膜表面带电基团对同性离子的排斥能力。随着电场在一定程度上的增强(0～0.15 V·?^-1),解离后的荷电膜对带负电粒子排斥能力增强(SPSf解离后,膜表面头孢呋辛离子强度下降15.7%),对Na⁺吸附更强(Na⁺强度增加19.4%),证明电增强Donnan效应与电增强吸附/脱附是电辅助荷电纳滤膜分离医药废水的主要作用机理。此外,分析了电场强度与膜内含水量对离子在S...     

一种碳纳米管内沉积金属粒子催化剂及其制备和应用

<正>申请号:CN201910799065.X申请日:20190827公开(公告)号:CN110624582A本发明公开了一种碳纳米管内沉积金属粒子催化剂,该催化剂由碳纳米管、碳量子点和金属纳米粒子组成;所述的碳纳米管为开孔的单壁或多壁碳管,碳纳米管外壁负载有碳量子点,碳纳米管内壁镶嵌有金属纳米粒子。本发明所述的制备方法是先将碳量子点负载到碳纳米管外壁,再利用碳量子点的给电子特性诱导带负电的金属络合离子自发进     

Enhancing water flux through semipermeable polybenzimidazole membranes by adding surfactant‐treated CNTs

In this study, surfactant‐treated carbon nanotubes (CNTs) were incorporated into polybenzimidazole (PBI) matrix to prepare the PBI/CNT composite membranes with CNT content in the range of 0 to 15 wt %. The composite membranes were fabricated by spin‐coating. The membrane morphology, mechanical property, and water and salt transport properties were investigated to characterize the additive effect of CNTs. The tensile strength of all the PBI/CNT composite membranes was lower than that of pristine PBI membrane, indicating the weak interaction between CNT and PBI. In addition, water flux increased without reducing the salt rejection when CNTs were homogeneously dispersed in the PBI matrix at a less than 7.5 wt % content. On the other hand, at 10 wt % and higher CNT content, submicro‐scaled cellular structure was formed, and both the water flux and salt rejection decreased. The well‐dispersed CNTs in the PBI matrix via weak interaction preferentially improve the water permeability by 1.7 times without depressing the salt rejection. The incorporation of well‐dispersed CNTs in polymer matrix provides a promising and facile option for improvement in the water transport properties through the polymeric semipermeable membranes with intrinsically low water permeability such as PBI. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018 , 135, 45875.     

Effect of dimethyl carbonate on the behavior of water confined in carbon nanotube

The dehydration of water by dimethyl carbonate (DMC) is of great significance for its application in electrochemistry and oil industry. With the rapid development of nanomaterial, one-dimensional (e.g. carbon nanotube (CNT)) and two-dimensional (e.g. lamellar graphene) materials have been widely used for molecular sieving. In this work, the molecular behavior of dimethyl carbonate/water mixture confined in CNT with varying diameters was studied based on molecular dynamics simulation. Due to different van der Waals interactions for the components in the mixtures with the solid surface, DMC molecules are preferentially adsorbed on the inner surface of the pore wall and formed an adsorption layer. Comparing with the pure water molecules confined in CNT, the adsorption DMC layer shows notable effect on the local compositions and microstructures of water molecules under nanoconfinement, which may result in different water mobility. Our analysis shows that the surface-induced DMC molecules can destroy the hydrogen bonding network of water molecules and result in an uniform and dispersed distribution of water molecules in the tube. These clear molecular understandings can be useful in material design for membrane separation.     

High-field electrical transport and breakdown behavior of double-walled carbon nanotube field-effect transistors

Double-walled carbon nanotube (DWCNT) field-effect transistors have been fabricated, and their high-field transport and breakdown behavior investigated, both at room temperature and temperatures down to 4.2 K. In some cases controlled shell-by-shell breakdown of the DWCNT is realized, and field-effect measurements before and after breakdown reveal the nature of the two shells of the DWCNT and their relationship to the field-effect characteristics of the device. The breakdown of the DWCNT is found typically to occur within a few ms, opening up a gap of typically a few tens of nanometers.     

碳纳米管悬浮液强化小型重力型热管换热特性

对水基多壁碳纳米管悬浮液强化小型重力型热管换热特性进行了实验研究。碳纳米管悬浮液质量分数为0. 1%～3%,热管运行压力为7. 45、12. 38和19. 97 kPa。实验结果发现,用质量分数为2. 0%的碳纳米管悬浮液替代去离子水后,热管蒸发段换热性能大幅度提高,临界热通量最大提高了120%。热管运行压力对蒸发段沸腾传热系数有明显影响,压力越小,碳纳米管悬浮液对沸腾换热特性的强化作用越显著。壁面热通量对蒸发段沸腾换热特性也有明显影响,低热通量时碳纳米管悬浮液的强化换热作用不明显,到高热通量时,其强化换热作用显著。     

Permeation of urea and water through sulfonated poly(styrene-isobutylene-styrene) membranes with counterion substitution

This study describes the influence of counterion substitution on the transport of urea and water through sulfonated poly(styrene-isobutylene-styrene) (SIBS) membranes. SIBS was sulfonated to 66.4% to allow for enough ionic domains to transport urea and water through the membrane. Counterions, including alkyl-substituted ammonium ions, influenced the ionic domains creating a selective barrier that hindered the transport of urea and water through SIBS. Permeability measurements demonstrated that counterion substitution significantly affected the transport of urea. Membranes with higher charge counterions exhibited a more pronounced reduction in permeability due to the formation of crosslinks and increased restriction on molecular diffusion. Membranes substituted with ammonium salts showed reduced permeability due to the alkyl chains' hydrophobic nature, which created a physical barrier against the passage of urea molecules. Pure water flux tests indicated that counterion substitution also reduced the water flux of the membranes. Membranes with +1 counterions showed a small reduction in the water flux, while membranes with higher charge counterions and alkyl chain substitutions exhibited larger reductions, highlighting the influence of crosslinking and hydrophobicity on water transport.     

Molecular dynamics simulations of the interactions and dispersion of carbon nanotubes in polyethylene oxide/water systems

Molecular dynamics simulations were carried out to investigate carbon nanotube (CNT) interactions and dispersion in a polyethylene oxide (PEO)/water solution. The potential of mean forces (PMF) which embodies the entropic and enthalpic contributions by the solvent and the polymer molecules were computed. The relative enthalpic and entropic contributions to the PMF were studied in order to understand the CNT interaction mechanisms in solution. An adaptive biasing force (ABF) method was used to speed up the PMF calculations. The simulation results provide detailed atomic arrangements and atomic interactions between the CNTs and surrounding molecules (PEO and water). This molecular level computational study provides insights into the CNT’s interactions with PEO polymer/water systems.     

Composition dependent transport diffusion coefficients of CH4/CF4 mixtures in carbon nanotubes by non-equilibrium molecular dynamics simulations

Understanding transport diffusion on a molecular level helps to develop improved adsorbents with tailored rate and equilibrium properties. Dual-control-volume grand canonical molecular dynamics (DCV-GCMD) simulations allow the direct simulation of transport diffusion on a molecular level. DCV-GCMD simulations of CH₄/CF₄ mixtures in carbon nanotubes were carried out. An approach to get composition dependent transport diffusivities directly from DCV-GCMD simulations is introduced. Composition dependent transport diffusivities and fluxes are calculated for varying driving forces in order to investigate the influence of the very large driving force in simulations which is about four orders of magnitude larger than in real experimental systems. Whereas, the flux depends on the driving force the transport diffusivity is independent of it so that DCV-GCMD simulation can be used to simulate transport under experimental conditions. Furthermore, the results of composition dependent diffusivities at four different temperatures are presented. A linear function describes the composition dependence and reproduces the simulated concentration profiles very well. The analysis of the temperature dependence indicates that the transport in the investigated system is due to liquid-like molecular diffusion and not to activated diffusion.     

Temperature-dependent gas transport performance of vertically aligned carbon nanotube/parylene composite membranes

A novel composite membrane consisting of vertically aligned carbon nanotubes (CNTs) and parylene was successfully fabricated. Seamless filling of the spaces in CNT forests with parylene was achieved by a low-pressure chemical vapor deposition (CVD) technique and followed with the Ar/O₂ plasma etching to expose CNT tips. Transport properties of various gases through the CNT/parylene membranes were explored. And gas permeances were independent on feed pressure in accordance with the Knudsen model, but the permeance values were over 60 times higher than that predicted by the Knudsen diffusion kinetics, which was attributed to specular momentum reflection inside smooth CNT pores. Gas permeances and enhancement factors over the Knudsen model firstly increased and then decreased with rising temperature, which confirmed the existence of non-Knudsen transport. And surface adsorption diffusion could affect the gas permeance at relatively low temperature. The gas permeance of the CNT/parylene composite membrane could be improved by optimizing operating temperature.     

Surface wettability effect on fluid transport in nanoscale slit pores

The surface wettability effect on fluid transport in nanoscale slit pores is quantitatively accessed by using non‐equilibrium molecular dynamics (NEMD) simulation incorporating with density functional theory (DFT). In particular, the slip lengths of benzene steady flows under various wetting conditions are computed with NEMD simulations and a quasi‐general expression is given, while the structural properties are investigated with DFT. By taking into account the inhomogeneity of fluid density inside pore, we find that the conventional flux enhancement rate is associated with both the molecule slipping and geometrical confinement, and it becomes drastically high in solvophobic pores especially when the pore size is of several fluid diameters. In good agreement with experimental results, we further show that the wettability effect competes with pore size effect in determining the flux after pore inner surface modification, and a high flux can be achieved when the deposited layer is solvophobic yet thin. © 2016 American Institute of Chemical Engineers AIChE J, 63: 1704–1714, 2017     

Electrical conductivity of carbon nanotubes grown inside a mesoporous anodic aluminium oxide membrane

Well-aligned, open-ended carbon nanotubes (CNTs), free of catalyst and other carbon products, were synthesized inside the pores of an anodic aluminium oxide (AO) template without using any metallic catalyst. The CNTs and the CNT/AO composites were characterized by scanning and transmission electron microscopy, thermogravimetric analysis, Raman spectroscopy and X-ray diffraction. Particular care was devoted to the reactor design, synthesis conditions, the catalytic role of the templating alumina surface and the preservation of the alumina structure. The transport properties (sorption, diffusion and permeability) to water vapor were evaluated for both the alumina template and the CNT/AO composite membrane. The measured effective electrical volume conductivity of the CNT/AO composite was found ranging from a few up to 10 kS/m, in line with the recent literature. The estimated averaged values of the CNTs-wall conductivity was around 50 kS/m.