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吸附质分子
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     The results showed that the activation energy calculated by the classical TPD was 8%—12% higher than that calculated by the nonlinear TPD model, indicating the remarkable effect of the re-adsorption phenomenon on desorption activated energy.
     结果表明,经典TPD模型所估算出来的二苯并呋喃的活化能要偏高TPD非线性模型估算结果约8%~12%,脱附过程中存在吸附质分子再吸附现象对脱附活化能有较大的影响.
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     For the CO2 molecular axis normal to the surface, the O atom can only coordinate to the Zn2+ cation and has a very weak binding energy of 1.8 kJ穖ol-1. When the initial molecular axis is parallel to the surface, the five equilibrium geometries were obtained and four of them have lower binding energies varying from 8.8 to 31.1 kJ穖ol-1 after the inclusion of BSSE correction.
     吸附质分子平行于底物表面时, 得到了5种平衡吸附构型, 其中采用CZn配位和η2O, O二齿配位时, 吸附很弱, 经BSSE校正后的吸附能在8.8~6.6 kJ/mol。 采用η2C, O方式分别与O和Zn配位时, 吸附能为31.1 kJ/mol;
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     This model was different from the classical TPD model in that the re-adsorption phenomenon of the adsorbate was taken into account.
     与经典TPD模型相比,这种新的TPD理论模型考虑了脱附过程中存在的吸附质分子再吸附现象的影响,更接近实际的脱附过程.
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     The interaction of another template molecule, tetramethylethylenediamine (TMEDA), with FER, MFI, MOR, MTN and NON(CF-3)type zeolites was investigated by the same simulation method as well.
     小分子胺、醇和烷烃与全硅FAU、MFI、BEA和FER沸石的相互作用以类似方法进行模拟研究。 计算得到的各种吸附质分子在FAU沸石中吸附热最小,在MFI和FER沸石中最高(二者较接近)。
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     Simultaneously, the effects of the frame structure, the size of the sorbate molecular,and the temperature and loading on diffusion were investigated.
     本文同时讨论了吸附质分子的分子构型、尺寸、吸附温度和吸附量等因素对吸附质扩散性能的影响。
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     10 ?
     分子
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     The relationship of the molecular connectivity index to the AAAAAAAAAAAAAGoooooooo was tested.
     计算了各种吸附质分子连接性指数.
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     MOLECULAR MATERIALS
     分子材料
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     We also found the"thermodynamic compensation effect"on this new stationary.
     在色谱柱上存在“热力学补偿效应”,解释为吸附质分子在吸附剂上呈现出(?)
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Based on statistics, a new equation shown below was derived to represent the physical adsorption on solid surfaces after modifying the assumptions used by Langmuir for deriving the equation of monomolecular adsorption:

本文扩展了Langmuir单层吸附模型中的单分子作用与吸附能分布假定,提出了一个新的物理吸附模型.Langmuir公式,Freundlich公式,Temkin’公式均为其中的特殊情况.当假定吸附能呈均匀密度分布时,得到吸附等温式:n=kln[1+(b_0P)~(1/m)],1/M为一个吸附中心平均吸附的吸附质分子的个数.随M与对比压力P/P_0的函数关系不同,可用以统一并定量地描述各种类型的物理吸附等温线.

Based on the adsorption data of Triton X-100 on silica/water and silica/cyclohexane interfaces and the adsorption of Triton X-305 on silica/water interface, two adsorption models have been proposed. On silica/cyolohexane interface, the adsorption of Triton X-100 is of monolayer. The molecules in the monolayer are presumed to be attached to the silica surface by their EO chain such that their hydrocarbon chains are exposed to the cyolohexane phase. On silica/water interface, the adsorption of Triton X-100 or...

Based on the adsorption data of Triton X-100 on silica/water and silica/cyclohexane interfaces and the adsorption of Triton X-305 on silica/water interface, two adsorption models have been proposed. On silica/cyolohexane interface, the adsorption of Triton X-100 is of monolayer. The molecules in the monolayer are presumed to be attached to the silica surface by their EO chain such that their hydrocarbon chains are exposed to the cyolohexane phase. On silica/water interface, the adsorption of Triton X-100 or Triton X-305 is of double molecular layer. The orientation of the surfactant molecules in the first layer are similar with that on the silica/cyolohexane interface. The molecules in the second layer are postulated to adsorb on the first layer but in the opposite orientation, with EO chain directed toward the adsorption medium.The contact angle of quartz-water-cyclohexane (θ_w) as a function of the concentration of Triton X-100 and Triton X-805 in water has been measured with fiat quartz glass slides employing the captive drop (cyclohexane) technique. The observed θ_w rose from a value <10° to a maximum of about 120° for Triton X-100 and of about 40° for Triton X-305 as the concentration of surfactant in water increased, and then fell, as the concentration further increased. The results are consistent with the proposed adsorption models.

根据Triton X-100在硅胶/水和硅胶/环已烷界面以及TritonX-305在硅胶/水界面的吸附结果,提出了两种简单的吸附模型。在硅胶/环己烷界面上形成的是单分子吸附层,吸附质分子以乙氧基链躺在硅胶表面上而以碳氢链伸入环己烷的方式取向。在硅胶/水界面上形成的是双分子吸附层,第一层中的分子以乙氧基链躺在硅胶表面上而以碳氢链朝外;第二层中的分子取向相反,即以碳氢链朝向第一层分子形成的碳氢链层,而以乙氧基链伸进水中。对石英玻璃-水-环己烷的接触角(θ_水)的测定结果表明,θ_水随水相中表面活性剂浓度的增加先升后降,进一步支持了上述吸附模型。

By the differential thermal analysis(DTA)and thermal gravimetric analysis (TGA), we studied the adsorption characters of the active silica gel to methanol, ethanol, acrylic acid aceti, acid n-butylol, phenol, ammonium water, water, ethylene and carbon dioxide gas. The amount of adsorbate and heat of adsorption is calculated. The experiment and calculation show generally that the amount of adsorbate on active silica is decrease with the increase of the molecular weight of the organic adsorbate. The amounl of...

By the differential thermal analysis(DTA)and thermal gravimetric analysis (TGA), we studied the adsorption characters of the active silica gel to methanol, ethanol, acrylic acid aceti, acid n-butylol, phenol, ammonium water, water, ethylene and carbon dioxide gas. The amount of adsorbate and heat of adsorption is calculated. The experiment and calculation show generally that the amount of adsorbate on active silica is decrease with the increase of the molecular weight of the organic adsorbate. The amounl of adsorpate of polar molecule in great than nonpolai molecule and that of unsaturated organic compound in great than saturated compound. The relation of molecular structure of adsorpate and adsorption of characters of active silica is studied preliminarily.

本文采用差热分析(DTA),热重分析测量法(TGA)研究了活性硅胶对甲醇、乙醇、丙烯酸、乙酸、正丁醇、苯酚、氨水,水以及乙烯和二氧化碳气体的吸附特性,并定量地计算了吸附量和吸附热的大小。通过DTA与TGA的实验与计算,从而表明:活性硅胶的吸附量,一般随有机物吸附质的分子量增加而趋于减少,而极性分子的吸附量大于非极性分子,含不饱和键的有机物分子的吸附量大于含饱和键的有机物分子;同时还初步探讨了活性硅胶的吸附特性与吸附质分子结构的关系。

 
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