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841.
842.
Coasne B Alba-Simionesco C Audonnet F Dosseh G Gubbins KE 《Physical chemistry chemical physics : PCCP》2011,13(9):3748-3757
Molecular simulations are used to study the adsorption, structure, and dynamics of benzene at 298 K in atomistic models of ordered and disordered nanoporous carbons. The ordered porous carbon is a regular slit pore made up of graphene sheets. The disordered porous carbon is a structural model that reproduces the morphological (pore shape) and topological (pore connectivity) disorder of saccharose-based porous carbons. As expected for pores of a regular geometry, the filling occurs at well-defined pressures which are an increasing function of the pore width H. In contrast, in qualitative agreement with experimental data for activated carbon fibers, the filling of the disordered carbon is continuous and spans over a large pressure range. The structure and dynamics of benzene in the disordered carbon also strongly depart from that for the slit pore geometry. While benzene in the slit graphite nanopores exhibits significant layering, benzene in the disordered porous carbon exhibits a liquid-like structure very close to its bulk counterpart. Both the ordering and self-diffusivity of benzene in the graphite nanopores depend in a complex manner on the pore width. The dynamics is either slower or faster than its bulk counterpart; our data show that the self-diffusivity decreases as the number of confined layers n divided by the pore width H increases (except for very small pore sizes for which benzene crystallizes and is necessarily slower than the liquid phase). The dynamics of benzene in the disordered porous carbon is isotropic and is much slower than that for the graphite slit nanopores (even with the smallest slit nanopore considered in this work). The results above show that the adsorption, structure, and dynamics of benzene confined in disordered porous carbons cannot be described in simple terms using an ideal model such as the slit pore geometry. 相似文献
843.
实际调研课题中常常面对各种条件的限制,无法按照教科书上严格的抽样设计去实施。但是,研究者完全有可能通过简化的、兼顾学性和操作性的设计,以及各个环节认真细致的质量控制,得到相对高质量的调查数据和分析结论。本文拟用2009年暑假笔者主持完成的"小学生互联网使用行为调查"课题为案例,实事求是地展示一个实际的抽样调查的全过程,希望笔者的体会和思考能对读者有所启示。 相似文献
844.
Necessary and sufficient conditions are obtained for the incompleteness and the minimality of the exponential system E(Λ,M) = {z l e λ n z : l = 0,1,...,m n-1;n = 1,2,...} in the Banach space E 2 [σ] consisting of some analytic functions in a half strip.If the incompleteness holds,each function in the closure of the linear span of exponential system E(Λ,M) can be extended to an analytic function represented by a Taylor-Dirichlet series.Moreover,by the conformal mapping ζ = φ(z) = e z ,the similar results hold for the incompleteness and the minimality of the power function system F (Λ,M) = {(log ζ) l ζ λ n : l = 0,1,...,m n-1;n = 1,2,...} in the Banach space F 2 [σ] consisting of some analytic functions in a sector. 相似文献
845.
We indicated in our previous work that for QED the contributions of the scalar potential, which appears at the loop level, is much smaller than that of the vector potential, and in fact negligible. But the situation may be different for QCD, the reason being that the loop effects are more significant because \alpha_m s is much larger than \alpha, and secondly the non-perturbative QCD effects may induce the scalar potential. In this work, we phenomenologically study the contribution of the scalar potential to the spectra of charmonia. Taking into account both vector and scalar potentials, by fitting the well measured charmonia spectra, we re-fix the relevant parameters and test them by calculating other states of the charmonia family. We also consider the role of the Lamb shift and present the numerical results with and without involving the Lamb shift. 相似文献
847.
As part of an effort to understand the effect of confinement by porous carbons on chemical reactions, we have carried out density functional theory calculations on the rotational isomerization of three four-membered hydrocarbons: n-butane, 1-butene, and 1,3-butadiene. Our results show that the interactions with the carbon walls cause a dramatic change on the potential energy surface for pore sizes comparable to the molecular dimensions. The porous material enhances or hinders reactions depending on how similar is the shape of the transition state to the shape of the confining material. The structure of the stable states and their equilibrium distributions are also drastically modified by confinement. Our results are consistent with a doubly exponential behavior of the reaction rates as a function of pore size, illustrating how the shape of a catalytic support can dramatically change the efficiency of a catalyst. 相似文献
848.
WANG Bo WANG Menghui PENG Fangqi FU Xiaoyi WEN Mei SHI Yuyan CHEN Mei KE Guoliang ZHANG Xiao-Bing 《高等学校化学研究》2023,39(1):42-60
The development of stimuli-responsive nanodevices with high efficiency and specificity is very important in biosensing, drug delivery, and so on. DNAzymes are a class of DNA molecules with the specific catalytic activity. Owing to their unique catalytic activity and easy design and synthesis, the construction and application of DNAzymes-based nanodevices have attracted much attention in recent years. In this review, the classification and properties of DNAzyme are first introduced. The construction of several common kinds of DNAzyme-based nanodevices, such as DNA motors, signal amplifiers, and logic gates, is then systematically summarized. We also introduce the application of DNAzyme-based nanodevices in sensing and therapeutic fields. In addition, current limitations and future directions are discussed. 相似文献
849.
作为一种载能粒子,高能电子束具有能量利用率高、贯穿深度大、方便实用等优点,可以用来杀灭细菌和抑制病原体生长,因而被广泛应用于食品保质储藏和医疗卫生等方面。但是,对于高能电子如何与生物及其生物分子发生作用,以及作用的过程、方式、效果和机理等方面,人们还缺乏深入、细致的了解。本研究利用高能电子束辐照模式蛋白酶辣根过氧化物酶(HRP:horseradish peroxidase),研究了电子束对它的损伤作用和机理。研究发现,电子束损伤HRP 的方式主要通过羟基自由基破坏蛋白质肽链,同时,辐照产生的活性氧物质也会作用于HRP 分子活性中心引起其辅基血红素的损伤。这与我们以前研究的等离子体放电辐照HRP其损伤主要通过H2O2 作用于变性蛋白血红素引起酶失活有所不同。进一步,通过利用活性氧和自由基清除剂的方法,具体分析和阐明了电子束辐射条件下同活性氧和自由基在损伤HRP 过程中所起的破坏作用。As one kind of charged energetic particles, high-energy electron-beam (e-beam) can kill bacteria effectively; and because of its advantages of low-cost and high-efficiency, e-beam has been widely applied in food sterilization and storage industry as well as biomedical areas. However, currently we still lack the in-depth understanding of the mechanism of the interactions between high-energy particles and biological systems. To this end, we thus initiated the study of e-beam induced damage of horseradish peroxidase (HRP: horseradish peroxidase). Our results revealed that the e-beam induced damage of HRP was mainly through the hydroxyl radical attack on the polypeptide chains, and at the same time, the heme active site of HRP was also injured by the reactive oxygen species (ROS) produced by the electron-beam. This hydroxyl radical damage mechanism is different from the hydrogen peroxide damage mechanism that plays the dominant role in non-thermal plasma treatment as we reported previously. Moreover, by using the ROS and free radical scavengers, we analyzed and identified the major factors that contributed to the HRP damages. 相似文献
850.
Sliwinska-Bartkowiak M Jazdzewska M Huang LL Gubbins KE 《Physical chemistry chemical physics : PCCP》2008,10(32):4909-4919
We report a study of the effects of confinement in multi-walled carbon nanotubes and mesoporous silica glasses (SBA-15) on the solid structure and melting of both H(2)O and D(2)O ice, using differential scanning calorimetry, dielectric relaxation spectroscopy, and neutron diffraction. Multi-walled nanotubes of 2.4, 3.9 and 10 nm are studied, and the SBA-15 studied has pores of mean diameter 3.9 nm; temperatures ranging from approximately 110 to 290 K were studied. We find that the melting point is depressed relative to the bulk water for all systems studied, with the depression being greater in the case of the silica mesopores. These results are shown to be consistent with molecular simulation studies of freezing in silica and carbon materials. The neutron diffraction data show that the cubic phase of ice is stabilized by the confinement in carbon nanotubes, as well as in silica mesopores, and persists up to temperatures of about 240 K, above which there is a transition to the hexagonal ice structure. 相似文献