从NMR研究中预测形成的热酸吸附剂中的气体运输
Frank Rittig1, Charles G Coe, John M Zielinski
1Air Products and Chemicals, Inc., Allentown, Pennsylvania 18195, USA.
Journal of the American Chemical Society
|May 9, 2002
概括
这项研究使用脉冲场梯度核磁共振 (PFG NMR) 来研究5A热中的气体扩散. 一个精细的远程扩散模型 (LRDM) 准确地预测气体混合物的扩散系数.
科学领域:
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
- 物理化学 物理化学
背景情况:
- 热质石是气体吸附和分离的关键多孔材料.
- 了解化物中的气体扩散对于优化工业流程至关重要.
- 以前的模型通常需要复杂的参数,限制了它们的预测能力.
研究的目的:
- 使用PFG NMR. 调查5A化物中,甲和一氧化碳的自我扩散.
- 验证和完善颗粒吸附剂的远程扩散模型 (LRDM).
- 开发一种新的气相核磁共振技术,用于测量异热和表面过量.
主要方法:
- 脉冲场梯度核磁共振 (PFG NMR) 光谱法用于测量扩散系数.
- 通过使用吸附剂多孔度和异热度数据,改进了一种精细的远程扩散模型 (LRDM).
- 用一种新的气相核磁共振技术进行精确的异热和表面过量测量.
主要成果:
- 精炼的LRDM精确地描述了5A热中的气体扩散 (N2,CH4,CO).
- 该模型成功预测了三元气体混合物的扩散系数.
- 确定了扭曲度因子,反映了石复杂的孔隙结构.
- 这种新型的NMR技术提供了精确的纯和多元组合吸附等热体.
结论:
- 精制的LRDM仅使用孔隙度和异热度数据,有效地模拟了5A热中的气体扩散.
- PFG NMR与先进建模相结合,提供了一种强大的方法来描述多孔材料中的气体扩散.
- 开发的气相NMR技术为确定吸附行为提供了一个强大的方法.
相关概念视频
Proton (¹H) NMR: Chemical Shift
Organic molecules primarily contain carbon and hydrogen atoms. While all the hydrogen isotopes are NMR-active, protium or hydrogen-1 is the most abundant. It has a significant energy separation between its nuclear spin states due to its large gyromagnetic ratio. As per Boltzmann's distribution, an increase in the energy separation implies a greater excess population of nuclei available for excitation, resulting in a strong NMR absorption signal.
Absorption signals of all the protium nuclei in a...
Absorption signals of all the protium nuclei in a...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
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In ¹H NMR spectroscopy, acidic protons (–COOH) of carboxylic acids are highly deshielded and absorb far downfield, at around 9–12 ppm. The chemical shift value depends on the concentration and solvent used.
While α protons of carboxylic acids absorb at 2–2.5 ppm, β protons absorb further upfield.
Carboxylic acids are easily identified by dissolving them in deuterium oxide, which results in a rapid exchange of the acidic protons with deuterium. This leads to the disappearance of the acidic...
While α protons of carboxylic acids absorb at 2–2.5 ppm, β protons absorb further upfield.
Carboxylic acids are easily identified by dissolving them in deuterium oxide, which results in a rapid exchange of the acidic protons with deuterium. This leads to the disappearance of the acidic...
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
NMR Spectroscopy Of Amines
In proton NMR spectroscopy, primary amines and secondary amines showcase their N–H protons as a broad signal in the chemical shift range between δ 0.5 and 5 ppm. The exact position in this range depends on several factors, including sample concentration, hydrogen bonding, and the type of solvent used. Since amine protons undergo fast proton exchange in solution, the protons are labile and therefore do not participate in any splitting with adjacent protons. Thus, the observed peak is broad and...
Other Nuclides: 31P, 19F, 15N NMR
Many organic, inorganic, and biological molecules contain spin-half nuclei such as nitrogen-15, fluorine-19, and phosphorus-31. As a result, NMR studies of these nuclei have found extensive applications in chemical and biological research.
While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a high...
While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a high...


