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CNMR、FT-IR、Raman和建模技术对烟煤和无烟煤分子结构的应用研究

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太原理工大学学报 2024年

作者：李元吉代诚欣孟上九张保勇张强黑龙江科技大学安全工程学院

煤化作用过程中煤的分子结构演化研究已较为普遍，但煤结构的非均质性及复杂性，制约了高精度煤的结构演化及其机理的定量表征研究。通过显微组分鉴定、镜质体反射率、工业品质、元素分析和光谱分析，确定了烟煤(FS1)和无烟煤(ZY1)碳骨... 详细信息

煤化作用过程中煤的分子结构演化研究已较为普遍，但煤结构的非均质性及复杂性，制约了高精度煤的结构演化及其机理的定量表征研究。通过显微组分鉴定、镜质体反射率、工业品质、元素分析和光谱分析，确定了烟煤(FS1)和无烟煤(ZY1)碳骨架结构、官能团的赋存状态等信息。并通过计算机辅助分子设计建立2个分子结构模型。结果表明，随着煤化作用的进行，烟煤到无烟煤过程中，亚甲基的损失速率比甲基的损失速率快，芳香性增强，芳香环的脂肪族链变短且支化度较高，含氧官能团逐渐减少，煤结晶程度增强，煤的化学结构趋于成熟稳定。且煤中的脂肪碳减少，芳香碳增加，甲基碳和亚甲基碳含量减少。经过多次尝试确定了芳香炭、脂肪族侧链和氧官能团之间的键合模式，获得最终的分子结构模型：C175H162O13N2(FS1)、C190H159O5N3(ZY1)。该模型较好地反映煤的真实的结构，模拟的13C NMR 光谱与实验光谱具有良好的一致性。上述研究为不同变质程度煤的分子结构演化提供了理论参考，为建立高可信度的分子结构表征提供了方法。

关键词：煤 CNMR FT-IR Raman 分子结构模型

Using Raman shift and FT-IR spectra as quality indices of oil bit PDC cutters

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Petroleum 2019年第3期5卷 329-334页

作者： Rafid KAbbas Kanaan Mohammad Musa Chemical Engineering Dept. Faculty of EngineeringUniversity of Al-QadisiyahAl-Diwaniya City58002Iraq

Nowadays many of oil and gas wells are drilled extensively by Polycrystalline Diamond Compact(PDC)drill bits.Various companies are manufacturing PDC cutters according to their usage.All of these companies concentrate their products of PDC cutters to be well resisting for abrasive wear.The wear of PDC inserts leads to money loss as well as delays the drilling procedures causing unexpected dilemmas.Therefore,it is crucially significant to evaluate the quality of the PDC cutters based on their resistance against abrasive wear.The present work concentrates on assessing the PDC cutters from various sources using two non-destructive analytical approaches:Raman-Shift and Fourier Transformation Infrared Ray(FT-IR)spectra.The analysis of the PDC samples with the analytical techniques were validated with the previous experimental results obtained from micro and nano-scratch tests achieved on the same specimens.The presented work could be performed on many PDC cutters from various manufacturers as the applied tests considered non-destructive compared to the traditional destructive techniques which leads the way for evaluating lots of PDC cutters without causing any damage.The analysis of the applied analytical approaches agreed with the results obtained from previous experimental scratch tests.

关键词： Raman-shift FT-IR Polycrystalline diamond compact(PDC) Drill bit wear

Impact of crystalline and amorphous iron-and aluminum hydroxides on mechanisms of phosphate adsorption and desorption

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Journal of Environmental Sciences 2018年第8期30卷 175-189页

作者： Stella Gypser Florian Hirsch Anja M.Schleicher Dirk Freese Brandenburg University of Technology Cottbus-Senftenberg Faculty of Environment Process Engineering Biotechnology and Chemistry Department of Soil Protection and Recultivation Brandenburg University of Technology Cottbus-Senftenberg Faculty of Environment Process Engineering Biotechnology and Chemistry Department of Geopedology and Landscape Development German Research Centre for Geosciences Section 3.1 Inorganic and Isotope Geochchemistry

Fourier-transform infrared（FT-IR） spectroscopic experiments were carried out during phosphate adsorption on highly crystalline gibbsite, poorly crystalline 2-line-ferrihydrite and amorphous iron–aluminum–hydroxide mixtures in the molar ratio 1：0, 10：1, 5：1, 1：1, 1：5, 1：10 and 0：1. The OH stretching vibrational bands were utilized to analyze changes in structural and surface OH groups during adsorption, because the position of characteristic P／O vibrational bands can shift depending on reaction conditions, pH or adsorbed phosphate content.Adsorption and desorption kinetics were studied at pH6 and different initial phosphate concentrations to achieve varying phosphate coverage on the mineral surfaces. For gibbsite the formation of AlHPO4 and Al2HPO4 can be assumed, while for ferrihydrite, a FeHPO4 or Fe2PO4 complex and the precipitation of FePO4 with longer equilibration time were proposed.Fe2HPO4 or a Fe2PO4 surface complex was deduced for Fe-hydroxides, an AlH2PO4 surface complex was identified for Al-hydroxide, and both displayed either hydrogen bonds to neighboring hydroxyl groups or hydrogen bonds to outer-sphere complexes. Fe：Al-hydroxide mixtures with high Al ratios showed a low phosphate desorption rate, while ferrihydrite and the Fe：Al-hydroxide mixtures with high Fe ratios had almost negligible desorption rates. It was concluded that within the weakly associated amorphous FeO（OH） materials, FePO4 precipitated, which was bound by outer-sphere hydrogen bonds. With high Al ratios, desorption increased, which indicated weaker phosphate binding of both inner-sphere and outer-sphere complexes and hence, either no or minor quantities of precipitate. Ferrihydrite showed a more rigid structure and a lower extent of precipitation compared to amorphous Fe-hydroxide.

关键词： Phosphate Adsorption Desorption Surface complexation Precipitation FT-IR

Adsorption of Co(Ⅱ)from aqueous solutions by water treatment residuals

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Journal of Environmental Sciences 2017年第2期29卷 232-239页

作者： Jian Jiao Jinbo Zhao Yuansheng Pei The Key Laboratory of Water and Sediment Sciences Ministry of EducationSchool of EnvironmentBeijing Normal UniuersityBeijing 100875China

A study on the removal of Co（Ⅱ） from aqueous solutions by water treatment residuals（WTR） was conducted in batch conditions. The sorption process of Co（Ⅱ） followed pseudosecondorder kinetics, with 30 hr required to reach equilibrium. Using the Langmuir adsorption isotherm model, a relatively high maximum sorption capacity of 17.31 mg/g Co（Ⅱ） was determined. The adsorption of Co（Ⅱ） was dependent on pH values and was affected by the ionic strength. Results show that Co（Ⅱ） adsorption was a spontaneous endothermic process and was favorable at high temperature. Most of the adsorbed Co（Ⅱ） stayed on the WTR permanently, whereas only small amounts of adsorbed Co（Ⅱ） were desorbed. The shifting of peaks in FT-IR spectra indicated that Co（Ⅱ） interacted with the WTR surface through strong covalent bond formation with Fe（Al）–O functional groups. It was concluded that WTR can be a suitable material from which to develop an efficient adsorbent for the removal of Co（Ⅱ） from wastewater.

关键词： Water treatment residuals Co（II） Adsorption Desorption FT-IR

Vibrational Spectroscopic Study of N-[4-[1-Hydroxy-2-[(1-Methyl Ethyl)Amino]Ethyl]Phenyl]Methane Sulfonamide

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光谱学与光谱分析 2016年第3期36卷 880-886页

作者： N.Balamurugan S.Sampathkrishnan C.Charanya Department of Physics Sri Lakshmi Ammaal Engineering College Department of Physics Sri Venkateswara College of Engineering Research Scholar Department of PhysicsSri Venkateshwara College of Engineering

The vibrational spectral analysis was carried out by using ft-Raman and FT-IR spectroscopy in the range 4 000~400and 4 000~400cm-1 respectively,for N-[4-[1-hydroxy-2-[(1-methyl ethyl)amino]ethyl]phenyl]methane sulfonamide(HPAEPMS)molecule.Theoretical calculations were performed by ab initio Density Functional Theory(Dft)method using 6-31G(d,p)basis set.The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution(PED).The results of the calculations were applied to simulated spectra of the title compound,which show excellent agreement.

关键词： FT-IR ft-Raman Dft Vibrational analysis

FT-IR、XPS和Dft研究水杨酸钠在针铁矿或赤铁矿上的吸附机理（英文）

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物理化学学报 2016年第8期32卷 2059-2068页

作者：胡慧萍王梦丁治英姬广富中南大学化学化工学院长沙410083 中国工程物理研究院流体物理研究所四川绵阳621900

采用傅里叶变换红外(FT-IR)光谱、X射线光电子能谱(XPS)以及基于周期平面波的密度泛函理论(Dft)分别研究了水杨酸钠在针铁矿或赤铁矿表面上的吸附结构,并将计算得到的光电子能谱移动(CLS)和电荷转移与实验得到的XPS结果进行对比。FT-IR... 详细信息

采用傅里叶变换红外(FT-IR)光谱、X射线光电子能谱(XPS)以及基于周期平面波的密度泛函理论(Dft)分别研究了水杨酸钠在针铁矿或赤铁矿表面上的吸附结构,并将计算得到的光电子能谱移动(CLS)和电荷转移与实验得到的XPS结果进行对比。FT-IR结果表明,水杨酸钠可能以双齿双核(V)和双齿单核(IV)的形式分别吸附于针铁矿或赤铁矿表面。由Dft计算结果可知,水杨酸钠在针铁矿(101)晶面上形成双齿双核化合物(V)的吸附能为-5.46 e V。而水杨酸钠在针铁矿(101)晶面上形成双齿单核化合物(IV)的吸附能为3.80 e V,因此水杨酸钠在针铁矿上基本不以双齿单核化合物(IV)构型存在。水杨酸钠在赤铁矿(001)晶面上形成双齿单核化合物(IV)时吸附能为-4.07 e V,说明水杨酸钠在赤铁矿(001)晶面上形成了双齿单核化合物(IV)。另外,理论计算的针铁矿(101)晶面上吸附位点铁原子的Fe 2p的CLS值(-0.68 e V)与实验观察到的Fe 2p的CLS值(-0.5 e V)吻合。理论计算的赤铁矿(001)晶面上吸附位点铁原子的Fe 2p的CLS值(-0.80 e V)与实验观察到的Fe 2p的CLS值(-0.8 e V)吻合。因此,水杨酸钠吸附在针铁矿表面时能够通过羧酸基团上一个氧原子和酚羟基上的氧原子与针铁矿(101)表面上的两个铁原子形成双齿双核(V)结构,而在赤铁矿(001)表面上,水杨酸钠中羧酸基团上一个氧原子和酚羟基上的氧原子与赤铁矿(001)表面上的一个铁原子形成了双齿单核(IV)结构。

关键词：针铁矿赤铁矿水杨酸钠吸附 FT-IR XPS Dft计算

Investigating the use of an ionic liquid for rare earth mineral flotation

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Journal of Rare Earths 2021年第7期39卷 866-874,I0004页

作者： R.Li C.Marion E.R.L.Espirtu R.Multani Xiaoqi Sun K.E.Waters Department of Mining and Materials Engineering McGill University3610 Rue University.MontrealQuebecH3A 0C5Canada Vale Ontario Operations(Base Metals)18 Rink St.Copper CliffOntario POM 1N0Canada Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences155 Yangqiao Road WestFuzhou 350002China

Common collectors for rare earth mineral(REM) flotation,which include carboxylates and hydroxamates,face problems such as being non-selective and sensitive to impurity ions.A type of ionic liquid(IL),tetraethylammonium mono-(2-ethylhexyl)2-ethylhexyl phosphonate([N_(2222)][EHEHP]),has been investigated previously for rare earth elements(REE) solvent extraction,and was proven to be selective and effective.In this work,[N_(2222)][EHEHP] was evaluated as a collector in bastnasite(a primary REM source for REE production) flotation for the first time.The results were compared with quartz and hematite,two common gangue minerals in REM deposits.Zeta potential measurements and Fouriertransform infrared spectroscopy(FT-IR) were completed to investigate the surface chemical properties involved in the flotation of these minerals using this collector.The findings were compared with microflotation results.FT-IR and zeta potential measurements suggest adsorption of the collector’s phosphonate group onto bastnäsite and hematite,likely through chemisorption;whereas for quartz,the minimum micro flotation recovery is likely due to no adsorption of IL on its surface.Micro flotation re sults show higher collectability of [N_(2222)] [EHEHP] for hematite than bastnasite,the latter only shows appreciable recovery at pH 5 with elevated dosage of IL(500 g/t).To achieve better separation,a two-stage flotation scheme was designed and evaluated by bench scale flotation on a synthetic mineral mixture.The concentrates and tails were analyzed by magnetic separation,and it is found that bastnasite recovery over 90% with maximum upgrade ratio 1.7 can be achieved with elevated collector dosage.

关键词： Ionic liquid Rare earth Bastnasite Flotation FT-IR Zeta potential

FT-IR、XPS和Dft研究乙酰氧肟酸钠在针铁矿或赤铁矿表面的吸附机理

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Chinese Journal of Chemical Physics 2016年第3期29卷 308-318,I0001页

作者：王梦胡慧萍陈启元姬广富中南大学化学化工学院长沙410083 中国工程物理研究院流体物理研究所绵阳621900

采用FT-IR、X射线光电子能谱以及基于周期平面波的Dft方法分别研宄了乙酰氧肟酸钠（aHA）在针铁矿或赤铁矿表面上的吸附结构，并将计算得到的光电子能谱移动和电荷转移实验得到的XPS结果进行对比．红外结果显示aHA可能以五元环螫合物形... 详细信息

采用FT-IR、X射线光电子能谱以及基于周期平面波的Dft方法分别研宄了乙酰氧肟酸钠（aHA）在针铁矿或赤铁矿表面上的吸附结构，并将计算得到的光电子能谱移动和电荷转移实验得到的XPS结果进行对比．红外结果显示aHA可能以五元环螫合物形式吸附于针铁矿或赤铁矿表面，Dft计算结果表明aHA中氧肟酸基团的两个氧原子与针铁矿（101）或（100）表面上的一个铁原子形成五元环结构，同时氧肟酸基团中的两个氧还相应的与针铁矿表面邻近两个铁原子成键，但氧肟酸基团中的两个氧原子却只与赤铁矿（001）表面上的一个铁原子形成五元环结构．对于针铁矿（101）、（100）和赤铁矿（001）表面上吸附位点对应的铁原子，计算得到的光电子能谱移动与实验得到的光电子能谱移动基本相等，说明了计算结果的可靠性和所得吸附结构的合理性．

关键词：针铁矿赤铁矿乙酰氧肟酸吸附 FT-IR XPS

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基于FT-IR的鳜鱼鲜味强度检测方法研究

基于FT-IR的鳜鱼鲜味强度检测方法研究

作者：胡建华中农业大学

学位级别：硕士

鳜鱼营养丰富,味道鲜美,而鲜味强度是影响食品品质的重要因素,因此研究出低成本、准确、快速的鳜鱼鲜味强度的检测方法具有重要的现实意义。本研究分别以纯鲜味物质样本和鳜鱼样本为研究对象,结合傅里叶变换红外光谱（FT-IR）分析技术... 详细信息

鳜鱼营养丰富,味道鲜美,而鲜味强度是影响食品品质的重要因素,因此研究出低成本、准确、快速的鳜鱼鲜味强度的检测方法具有重要的现实意义。本研究分别以纯鲜味物质样本和鳜鱼样本为研究对象,结合傅里叶变换红外光谱（FT-IR）分析技术、鲜味强度评价方法以及化学计量学方法,对鳜鱼鲜味强度的检测方法进行探究。主要结论如下:（1）建立了基于FT-IR分析技术的纯鲜味物质样本中鲜味物质含量及鲜味强度的检测方法。以纯鲜味物质样本为研究对象,综合比较了四种不同预处理方法、八种不同特征波长筛选算法结合四种不同检测模型建立方法建立的样本中鲜味物质含量及鲜味强度的全波长及简化检测模型。研究结果表明,纯鲜味物质样本中鲜味物质含量及鲜味强度的最优检测模型的Rp均在0.96以上;预测精度最高的是二元鲜味物质溶液样本鲜味强度的最优SNV-SVR全波长检测模型,其Rp值为0.9944;同时有三个最优检测模型均与竞争性自适应移动窗口区间组合（CMIC）算法相关。（2）基于FT-IR分析技术实现了熟鳜鱼肉样本鲜味强度的检测。以熟鳜鱼肉样本为研究对象,结合不同预处理方法、不同特征波长筛选算法以及不同建模方法,分别建立了样本鲜味强度的直接检测模型、基于鲜味物质表征的样本鲜味强度的检测模型、样本中鲜味物质含量的检测模型以及样本鲜味强度的间接检测模型。研究结果表明,熟鳜鱼肉样本鲜味强度的最优直接检测模型为SNV-ELMR全波长检测模型,其Rp值为0.9312;熟鳜鱼肉样本鲜味强度的最优间接检测模型是RFR间接检测模型,其Rp值为0.9235。（3）证明了FT-IR分析技术应用于生鳜鱼肉样本鲜味强度的检测的可行性。以生鳜鱼肉样本为研究对象,结合不同预处理方法、不同特征波长筛选算法以及不同建模方法,分别建立了样本鲜味强度的直接检测模型、基于理化指标表征的样本鲜味强度的检测模型、样本理化指标的检测模型以及样本鲜味强度的间接检测模型。研究结果表明,生鳜鱼肉样本鲜味强度的最优直接检测模型为UVE-ELMR简化检测模型,其Rp值为0.8525;生鳜鱼肉样本鲜味强度的最优间接检测模型是RFR间接检测模型,其Rp值为0.8459。本研究结果表明,基于FT-IR分析技术能够实现对鳜鱼鲜味强度的检测,这为食品鲜味强度的检测提供了一个新的思路,并为开发食品鲜味强度的检测仪器提供了理论依据。

关键词：鲜味强度鳜鱼 FT-IR 检测方法鲜味物质理化指标竞争性自适应移动窗口区间组合算法