Carbon capture,utilization and storage (CCUS) is considered as a very important technology for mitigating global climate change.Carbon dioxide (CO2) injected into an underground reservoir will induce changes in its ph...Carbon capture,utilization and storage (CCUS) is considered as a very important technology for mitigating global climate change.Carbon dioxide (CO2) injected into an underground reservoir will induce changes in its physical properties and the migration of CO2 will be affected by many factors.Accurately understanding these changes and migration characteristics of CO2 is crucial for selecting a CCUS project site,estimating storage capacity and ensuring storage security.In this paper,the basic principles of nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI) technologies are briefly introduced in the context of laboratory experiments related to CCUS.The types of NMR apparatus,experimental samples and testing approaches applied worldwide are discussed and analyzed.Then two typical NMR core analysis systems used in CCUS field and a self-developed high-pressure,low-field NMR rock core flooding experimental system are compared.Finally,a summary of the current deficiencies related to NMR applied to CCUS field is given and future research plans are proposed.展开更多
By using high resolution solid state nuclear magnetic resonance method, six coal samples coming from four countries were investigated. Twelve structural parameters of these samples were measured and compared with thos...By using high resolution solid state nuclear magnetic resonance method, six coal samples coming from four countries were investigated. Twelve structural parameters of these samples were measured and compared with those of Chinese coals. Spectral editing experiment was carried out and <sup>15</sup>N NMR spectrum was obtained.展开更多
A novel atomic electronegative distance vector (AEDV) has been developed to express the chemical environment of various chemically equivalent carbon atoms in alcohols and alkanes. Combining AEDV and γ parameter, four...A novel atomic electronegative distance vector (AEDV) has been developed to express the chemical environment of various chemically equivalent carbon atoms in alcohols and alkanes. Combining AEDV and γ parameter, four five-parameter linear relationship equations of chemical shift for four types of carbon atom are created by using multiple linear regression. Correlation coefficients are R = 0.9887, 0.9972, 0.9918 and 0.9968 end roots of mean square error are RMS = 0.906, 0. 821, 1.091 and 1.091 of four types of carbons, i.e., type 1, 2, 3, and 4 for primary, secondary, tertiary, and quaternary carbons, respectively. The stability and prediction capacity for external samples of four models have been tested by cross-validation.展开更多
A set of novel graph-theoretical parameters, called the atomic distance-edge (ADE) vector, was developed. Baaed on the connecting C-C bond number between central carbon atom and the other ones, various carbon atoms of...A set of novel graph-theoretical parameters, called the atomic distance-edge (ADE) vector, was developed. Baaed on the connecting C-C bond number between central carbon atom and the other ones, various carbon atoms of alkanes were classified as four types, i.e., type 1, 2, 3 and 4 for primary, secondary, ternary and quaternary carbon, respectively; and then four regression equations were obtained to link carbon-13 chemical shift (CS) of each type of atoms. Furthermore, these regression models were used to predict the carbon-13 nuclear magnetic resonance spectra of alkanes and it was found that the estimated CS were in agreement with the experimental results.展开更多
Strong and extremely homogeneous static magnetic field is usually required for high-resolution nu-clear magnetic resonance (NMR). However, in the cases of in vivo and so on, the magnetic field inho-mogeneity owing to ...Strong and extremely homogeneous static magnetic field is usually required for high-resolution nu-clear magnetic resonance (NMR). However, in the cases of in vivo and so on, the magnetic field inho-mogeneity owing to magnetic susceptibility variation in samples is unavoidable and hard to eliminate by conventional methods such as shimming. Recently, intermolecular multiple quantum coherences (iMQCs) have been employed to eliminate inhomogeneous broadening and obtain high-resolution NMR spectra, especially for in vivo samples. Compared to other high-resolution NMR methods, iMQC method exhibits its unique feature and advantage. It simultaneously holds information of chemical shifts, multiplet structures, coupling constants, and relative peak areas. All the information is often used to analyze and characterize molecular structures in conventional one-dimensional NMR spec-troscopy. In this work, recent technical developments including our results in this field are summarized; the high-resolution mechanism is analyzed and comparison with other methods based on interactions between spins is made; comments on the current situation and outlook on the research directions are also made.展开更多
Clinical data have shown that survival rates vary considerably among brain tumor patients,according to the type and grade of the tumor.Metabolite profiles of intact tumor tissues measured with high-resolution magic-an...Clinical data have shown that survival rates vary considerably among brain tumor patients,according to the type and grade of the tumor.Metabolite profiles of intact tumor tissues measured with high-resolution magic-angle spinning proton nuclear magnetic resonance spectroscopy (HRMAS 1H NMRS) can provide important information on tumor biology and metabolism.These metabolic fingerprints can then be used for tumor classification and grading,with great potential value for tumor diagnosis.We studied the metabolic characteristics of 30 neuroepithelial tumor biopsies,including two astrocytomas (grade I),12 astrocytomas (grade II),eight anaplastic astrocytomas (grade III),three glioblastomas (grade IV) and five medulloblastomas (grade IV) from 30 patients using HRMAS 1H NMRS.The results were correlated with pathological features using multivariate data analysis,including principal component analysis (PCA).There were significant differences in the levels of N-acetyl-aspartate (NAA),creatine,myo-inositol,glycine and lactate between tumors of different grades (P<0.05).There were also significant differences in the ratios of NAA/creatine,lactate/creatine,myo-inositol/creatine,glycine/creatine,scyllo-inositol/creatine and alanine/creatine (P<0.05).A soft independent modeling of class analogy model produced a predictive accuracy of 87% for high-grade (grade III-IV) brain tumors with a sensitivity of 87% and a specificity of 93%.HRMAS 1H NMR spectroscopy in conjunction with pattern recognition thus provides a potentially useful tool for the rapid and accurate classification of human brain tumor grades.展开更多
Using <sup>13</sup>C CP MAS TOSS DD NMR, some rules governing the variations of structureparameter and fractional contents for various aliphatic carbon in the mudstone kerogensburied in different depths in...Using <sup>13</sup>C CP MAS TOSS DD NMR, some rules governing the variations of structureparameter and fractional contents for various aliphatic carbon in the mudstone kerogensburied in different depths in China are first reported in this paper, and the preliminarystudies on their natural evolution as well for the formation of oil and gas have been made.The influence of T<sub>CP</sub>, T<sub>CH</sub>, f<sub>rsc</sub> on quantity measurement of CP in kerogens is discussed.展开更多
Forest soil carbon （C） is an important compo- nent of the global C cycle. However, the mechanism by which tree species influence soil organic C （SOC） pool composition and mineralization is poorly understood. To un...Forest soil carbon （C） is an important compo- nent of the global C cycle. However, the mechanism by which tree species influence soil organic C （SOC） pool composition and mineralization is poorly understood. To understand the effect of tree species on soil C cycling, we assessed total, labile, and recalcitrant SOC pools, SOC chemical composition by 13C nuclear magnetic resonance spectroscopy, and SOC mineralization in four monoculture plantations. Labile and recalcitrant SOC pools in surface （0-10 cm） and deep （40-60 cm） soils in the four forests contained similar content. In contrast, these SOC pools exhibited differences in the subsurface soil （from 10 to 20 cm and from 20 to 40 cm）. The alkyl C and O-alkyl C intensities of SOC were higher in Schima superba and Michelia macclurei forests than in Cunninghamia lanceolata and Pinus massoniana forests. In surface soil, S. superba and M. macclurei forests exhibited higher SOC mineralization rates than did P. massoniana and C.lanceolata forests. The slope of the straight line between C60 and labile SOC was steeper than that between C60 and total SOC. Our results suggest that roots affected the composition of SOC pools. Labile SOC pools also affected SOC mineralization to a greater extent than total SOC pools.展开更多
为明确颗粒有机碳在土壤固碳中的作用机制,对比研究了不同有机培肥土壤颗粒有机碳的结构差异。以单施化肥处理为对照,选择了四种有机物料进行定位培肥试验,利用^(13) C NMR和红外光谱技术对比分析不同有机培肥对土壤颗粒有机碳结构的影...为明确颗粒有机碳在土壤固碳中的作用机制,对比研究了不同有机培肥土壤颗粒有机碳的结构差异。以单施化肥处理为对照,选择了四种有机物料进行定位培肥试验,利用^(13) C NMR和红外光谱技术对比分析不同有机培肥对土壤颗粒有机碳结构的影响。结果表明:颗粒有机碳以脂肪碳和含氧基团为主,脂化度高于75%,含氧官能团含量高于50%;不同有机培肥对土壤颗粒有机碳结构的影响差异性显著,树叶培肥在提高颗粒有机碳芳香度的同时,亲水性也大幅度提高,比单施化肥处理(对照)提高了0.78%;短期内,牛粪、秸秆和树叶培肥均可提高土壤颗粒有机碳的芳香度,但从长远角度分析,牛粪和秸秆培肥更利于土壤颗粒有机碳的稳定,尤其是秸秆培肥,其颗粒有机碳的芳香度分别比对照和牛粪培肥高0.35%和0.11%,而亲水性远低于二者;红外光谱与核磁分析的结果基本一致,红外光谱可用于大量样品的颗粒有机碳结构初步筛选。展开更多
Understanding the structural properties of lignite during hydrothermal treatment would aid in predicting the subsequent behavior of coal during the pyrolysis,liquefaction,and gasification processes.Here,hydrothermal t...Understanding the structural properties of lignite during hydrothermal treatment would aid in predicting the subsequent behavior of coal during the pyrolysis,liquefaction,and gasification processes.Here,hydrothermal treatment of Inner Mongolia lignite(IM)was carried out in a lab autoclave.The distribution of carbon in the lignite was monitored via solid 13C nuclear magnetic resonance spectroscopy,and the functional groups of oxygen in lignite were determined by Fourier transform infrared spectroscopy.The curve-fitting method was used to calculate the content of the functional groups quantitatively.The results show that hydrothermal treatment is an effective method for upgrading the lignite.The side chains of the aromatic ring in lignite are altered,while the main macromolecular structure remains nearly the same.The hydrothermal treatment of IM could be divided into three temperature-dependent stages.The first stage(<493 K)is the decomposition reaction of oxygen functional groups,where the O/C ratio decreases from 0.203 in raw IM to 0.185 for the IM treated at 493 K.In the second stage(493–533 K),hydrolysis of functional groups and hydrogen transfer between water and lignite occur.Here,the ratio of methylene to methyl increases from 0.871 in IM-493 to 1.241 for IM-533,and the content of quinone generates from the condensation of free phenol increased.The third stage(>533 K)involves breakage of the covalent bond,and the content of CH4 and CO in the emission gas clearly increase.展开更多
基金supported by the Open Research Fund of State Key Laboratory of Geomechanics and GeotechnicalEngineering, IRSM, CAS (Grant No. Z017002)the National Natural Science Foundation of China (Grant Nos. 41872210 and 41274111)financial support from the China-Australia Geological Storage of CO_2 (CAGS) Project funded by the Australian Government under the auspices of the China-Australia Joint Coordination Group on Clean Coal Technology
文摘Carbon capture,utilization and storage (CCUS) is considered as a very important technology for mitigating global climate change.Carbon dioxide (CO2) injected into an underground reservoir will induce changes in its physical properties and the migration of CO2 will be affected by many factors.Accurately understanding these changes and migration characteristics of CO2 is crucial for selecting a CCUS project site,estimating storage capacity and ensuring storage security.In this paper,the basic principles of nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI) technologies are briefly introduced in the context of laboratory experiments related to CCUS.The types of NMR apparatus,experimental samples and testing approaches applied worldwide are discussed and analyzed.Then two typical NMR core analysis systems used in CCUS field and a self-developed high-pressure,low-field NMR rock core flooding experimental system are compared.Finally,a summary of the current deficiencies related to NMR applied to CCUS field is given and future research plans are proposed.
基金Project supported by the National Natural Science Foundation of China (Grant No. 19774068)the NEDO's International Joint Research Program of Japan
文摘By using high resolution solid state nuclear magnetic resonance method, six coal samples coming from four countries were investigated. Twelve structural parameters of these samples were measured and compared with those of Chinese coals. Spectral editing experiment was carried out and <sup>15</sup>N NMR spectrum was obtained.
基金Project supported by Ministry of Education "Chunhui Program" and Fok Ying Tung Education Foundation.
文摘A novel atomic electronegative distance vector (AEDV) has been developed to express the chemical environment of various chemically equivalent carbon atoms in alcohols and alkanes. Combining AEDV and γ parameter, four five-parameter linear relationship equations of chemical shift for four types of carbon atom are created by using multiple linear regression. Correlation coefficients are R = 0.9887, 0.9972, 0.9918 and 0.9968 end roots of mean square error are RMS = 0.906, 0. 821, 1.091 and 1.091 of four types of carbons, i.e., type 1, 2, 3, and 4 for primary, secondary, tertiary, and quaternary carbons, respectively. The stability and prediction capacity for external samples of four models have been tested by cross-validation.
文摘A set of novel graph-theoretical parameters, called the atomic distance-edge (ADE) vector, was developed. Baaed on the connecting C-C bond number between central carbon atom and the other ones, various carbon atoms of alkanes were classified as four types, i.e., type 1, 2, 3 and 4 for primary, secondary, ternary and quaternary carbon, respectively; and then four regression equations were obtained to link carbon-13 chemical shift (CS) of each type of atoms. Furthermore, these regression models were used to predict the carbon-13 nuclear magnetic resonance spectra of alkanes and it was found that the estimated CS were in agreement with the experimental results.
基金Supported by the National Natural Science Foundation of China (Grant Nos.20573084,10575085 and 10774125)
文摘Strong and extremely homogeneous static magnetic field is usually required for high-resolution nu-clear magnetic resonance (NMR). However, in the cases of in vivo and so on, the magnetic field inho-mogeneity owing to magnetic susceptibility variation in samples is unavoidable and hard to eliminate by conventional methods such as shimming. Recently, intermolecular multiple quantum coherences (iMQCs) have been employed to eliminate inhomogeneous broadening and obtain high-resolution NMR spectra, especially for in vivo samples. Compared to other high-resolution NMR methods, iMQC method exhibits its unique feature and advantage. It simultaneously holds information of chemical shifts, multiplet structures, coupling constants, and relative peak areas. All the information is often used to analyze and characterize molecular structures in conventional one-dimensional NMR spec-troscopy. In this work, recent technical developments including our results in this field are summarized; the high-resolution mechanism is analyzed and comparison with other methods based on interactions between spins is made; comments on the current situation and outlook on the research directions are also made.
基金supported by the National Natural Science Foundation of China (Grant Nos. 20573132 and 20575074)China Postdoctoral Science Foundation (Grant No. 20090450065)State Key Laboratory of Mag-netic Resonance and Atomic and Molecular Physics (Grant No. T152805)
文摘Clinical data have shown that survival rates vary considerably among brain tumor patients,according to the type and grade of the tumor.Metabolite profiles of intact tumor tissues measured with high-resolution magic-angle spinning proton nuclear magnetic resonance spectroscopy (HRMAS 1H NMRS) can provide important information on tumor biology and metabolism.These metabolic fingerprints can then be used for tumor classification and grading,with great potential value for tumor diagnosis.We studied the metabolic characteristics of 30 neuroepithelial tumor biopsies,including two astrocytomas (grade I),12 astrocytomas (grade II),eight anaplastic astrocytomas (grade III),three glioblastomas (grade IV) and five medulloblastomas (grade IV) from 30 patients using HRMAS 1H NMRS.The results were correlated with pathological features using multivariate data analysis,including principal component analysis (PCA).There were significant differences in the levels of N-acetyl-aspartate (NAA),creatine,myo-inositol,glycine and lactate between tumors of different grades (P<0.05).There were also significant differences in the ratios of NAA/creatine,lactate/creatine,myo-inositol/creatine,glycine/creatine,scyllo-inositol/creatine and alanine/creatine (P<0.05).A soft independent modeling of class analogy model produced a predictive accuracy of 87% for high-grade (grade III-IV) brain tumors with a sensitivity of 87% and a specificity of 93%.HRMAS 1H NMR spectroscopy in conjunction with pattern recognition thus provides a potentially useful tool for the rapid and accurate classification of human brain tumor grades.
文摘Using <sup>13</sup>C CP MAS TOSS DD NMR, some rules governing the variations of structureparameter and fractional contents for various aliphatic carbon in the mudstone kerogensburied in different depths in China are first reported in this paper, and the preliminarystudies on their natural evolution as well for the formation of oil and gas have been made.The influence of T<sub>CP</sub>, T<sub>CH</sub>, f<sub>rsc</sub> on quantity measurement of CP in kerogens is discussed.
基金supported by the National Natural Science Foundation of China(Grant No.31570466)the National Basic Research Program of China(Grant no.2012CB416905)
文摘Forest soil carbon （C） is an important compo- nent of the global C cycle. However, the mechanism by which tree species influence soil organic C （SOC） pool composition and mineralization is poorly understood. To understand the effect of tree species on soil C cycling, we assessed total, labile, and recalcitrant SOC pools, SOC chemical composition by 13C nuclear magnetic resonance spectroscopy, and SOC mineralization in four monoculture plantations. Labile and recalcitrant SOC pools in surface （0-10 cm） and deep （40-60 cm） soils in the four forests contained similar content. In contrast, these SOC pools exhibited differences in the subsurface soil （from 10 to 20 cm and from 20 to 40 cm）. The alkyl C and O-alkyl C intensities of SOC were higher in Schima superba and Michelia macclurei forests than in Cunninghamia lanceolata and Pinus massoniana forests. In surface soil, S. superba and M. macclurei forests exhibited higher SOC mineralization rates than did P. massoniana and C.lanceolata forests. The slope of the straight line between C60 and labile SOC was steeper than that between C60 and total SOC. Our results suggest that roots affected the composition of SOC pools. Labile SOC pools also affected SOC mineralization to a greater extent than total SOC pools.
基金Jilin Province Science and Technology Department Major Technical Special Bidding Projects(20150203004NY)National Key R&D Projects(2017YFD0201801)
文摘为明确颗粒有机碳在土壤固碳中的作用机制,对比研究了不同有机培肥土壤颗粒有机碳的结构差异。以单施化肥处理为对照,选择了四种有机物料进行定位培肥试验,利用^(13) C NMR和红外光谱技术对比分析不同有机培肥对土壤颗粒有机碳结构的影响。结果表明:颗粒有机碳以脂肪碳和含氧基团为主,脂化度高于75%,含氧官能团含量高于50%;不同有机培肥对土壤颗粒有机碳结构的影响差异性显著,树叶培肥在提高颗粒有机碳芳香度的同时,亲水性也大幅度提高,比单施化肥处理(对照)提高了0.78%;短期内,牛粪、秸秆和树叶培肥均可提高土壤颗粒有机碳的芳香度,但从长远角度分析,牛粪和秸秆培肥更利于土壤颗粒有机碳的稳定,尤其是秸秆培肥,其颗粒有机碳的芳香度分别比对照和牛粪培肥高0.35%和0.11%,而亲水性远低于二者;红外光谱与核磁分析的结果基本一致,红外光谱可用于大量样品的颗粒有机碳结构初步筛选。
基金This study was funded by National Key Basic Research Development Program of China(973Program,No.2011CB201304)Natural Science Foundation of China(51906021 and 51703014)+5 种基金National Key R&D Program of China(2018YFC1901203)Research Foundation for Advanced Talents of Jiangsu University(16JDG022)Changzhou University(ZMF17020034)Natural Science Foundation of Colleges in Jiangsu Province(19KJB480005)Changzhou Applied Basic Research Plan(CJ20190081)Science and Technology Project of Guangdong Province,PR China(No.2016A010105017)and(No.2017B040404009).
文摘Understanding the structural properties of lignite during hydrothermal treatment would aid in predicting the subsequent behavior of coal during the pyrolysis,liquefaction,and gasification processes.Here,hydrothermal treatment of Inner Mongolia lignite(IM)was carried out in a lab autoclave.The distribution of carbon in the lignite was monitored via solid 13C nuclear magnetic resonance spectroscopy,and the functional groups of oxygen in lignite were determined by Fourier transform infrared spectroscopy.The curve-fitting method was used to calculate the content of the functional groups quantitatively.The results show that hydrothermal treatment is an effective method for upgrading the lignite.The side chains of the aromatic ring in lignite are altered,while the main macromolecular structure remains nearly the same.The hydrothermal treatment of IM could be divided into three temperature-dependent stages.The first stage(<493 K)is the decomposition reaction of oxygen functional groups,where the O/C ratio decreases from 0.203 in raw IM to 0.185 for the IM treated at 493 K.In the second stage(493–533 K),hydrolysis of functional groups and hydrogen transfer between water and lignite occur.Here,the ratio of methylene to methyl increases from 0.871 in IM-493 to 1.241 for IM-533,and the content of quinone generates from the condensation of free phenol increased.The third stage(>533 K)involves breakage of the covalent bond,and the content of CH4 and CO in the emission gas clearly increase.
