The Experts below are selected from a list of 630 Experts worldwide ranked by ideXlab platform
Marieclaire Hennion - One of the best experts on this subject based on the ideXlab platform.
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investigating comprehensive two dimensional gas chromatography conditions to optimize the separation of oxygenated compounds in a direct coal liquefaction middle distillate
Journal of Chromatography A, 2011Co-Authors: Badaoui Omais, Didier Thiebaut, Nadege Charon, Marion Courtiade, Alain Quignard, Marieclaire HennionAbstract:Considering the global energetic context, diversifying fuels is of growing importance and many new alternatives are promising. Coal liquefaction products definitely appear among the new generation substitutes. These product's characteristics are very far from fuel specifications as they are mainly composed of Naphthenes, aromatics, polycondensed naphthenic and aromatic structures and heteroatomic compounds (nitrogen and oxygen), with a very low paraffin content. Identification and quantification of oxygen-containing species in coal-derived liquids are of considerable importance to understand their behaviors in further processing. However, these species have not been characterized as fully as the predominant hydrocarbon components. Literature shows that these compounds consist mainly in alkylated phenolic and furanic structures. Therefore, comprehensive two-dimensional gas chromatography has been investigated to provide enhanced molecular characterization of these complex samples. Several different configurations involving innovative column configurations were tested. Each of them was optimized by testing different column lengths, modulation periods, and oven conditions. A comparison of the contribution of each column configuration was carried out regarding four main criteria: individual separation of oxygenates, group type separation, resolution, and space occupation. One of them enabled an outstanding separation of paraffins, Naphthenes, monoaromatics, diaromatics and targeted O-compounds in a direct coal liquefaction product. It was therefore subjected to further experimentations using a time-of-flight mass spectrometer to validate the identification and unravel more than fifty oxygenated molecular structures. A group-type quantification was also established for four column arrangements and gives the distribution of paraffins, Naphthenes and aromatics. It can be concluded from this study that a non-orthogonal arrangement involving a highly polar column in the first dimension was the most adapted one.
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advances in quantitative analysis of heavy petroleum fractions by liquid chromatography high temperature comprehensive two dimensional gas chromatography breakthrough for conversion processes
Energy & Fuels, 2010Co-Authors: Thomas Dutriez, Fabrice Bertoncini, Didier Thiebaut, Marion Courtiade, Hugues Dulot, Julie Borras, Marieclaire HennionAbstract:The implementation of high-temperature two-dimensional gas chromatography (HT-2D-GC) represents an important advance for heavy petroleum fraction analysis. Offline liquid chromatography (LC) separation before HT-2D-GC was applied to different vacuum gas oils (VGOs); results were in agreement with those obtained from reference methods. These conditions allowed for an extended quantification of heavy saturated compounds, including iso-paraffins and Naphthenes. Weight distributions by carbon atoms number and chemical structures could be built for VGO cuts thanks to this innovative separation. These breakthrough progresses for the characterization of heavy petroleum fractions represent utterly new data to study conversion processes (including coking and hydrotreatment/hydrocracking) and to improve kinetic models, which could be based on actual chemical composition.
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supercritical fluid chromatography hyphenated with twin comprehensive two dimensional gas chromatography for ultimate analysis of middle distillates
Journal of Chromatography A, 2010Co-Authors: Frederick Adam, Fabrice Bertoncini, Didier Thiebaut, Marion Courtiade, Marieclaire HennionAbstract:Abstract This paper reports the conditions of online hyphenation of supercritical fluid chromatography (SFC) with twin comprehensive two-dimensional gas chromatography (twin-GC × GC) for detailed characterization of middle distillates; this is essential for a better understanding of reactions involved in refining processes. In this configuration, saturated and unsaturated compounds that have been fractionated by SFC are transferred on two different GC × GC columns sets (twin-GC × GC) placed in the same GC oven. Cryogenic focusing is used for transfer of fractions into the first dimension columns before simultaneous GC × GC analysis of both saturated and unsaturated fractions. The benefits of SFC–twin-GC × GC are demonstrated for the extended alkane, iso-alkane, alkene, Naphthenes and aromatics analysis (so-called PIONA analysis) of diesel samples which can be achieved in one single injection. For that purpose, saturated and unsaturated compounds have been separated by SFC using a silver loaded silica column prior to GC × GC analysis. Alkenes and Naphthenes are quantitatively recovered in the unsaturated and saturated fractions, respectively, allowing their identification in various diesel samples. Thus, resolution between each class of compounds is significantly improved compared to a single GC × GC run, and for the first time, an extended PIONA analysis of diesel samples is presented.
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comprehensive two dimensional gas chromatography for enhanced analysis of naphthas new column combination involving permethylated cyclodextrin in the second dimension
Journal of Chromatography A, 2008Co-Authors: Frederick Adam, Colombe Vendeuvre, Fabrice Bertoncini, D Espinat, Didier Thiebaut, Marieclaire HennionAbstract:Abstract A new column association using comprehensive two-dimensional gas chromatography for the detailed molecular analysis of hydrocarbon mixtures is reported in this paper. In order to compare the impact of two different secondary columns, a novel column combination relying on a GC × 2GC system was used. This system is based on a non-polar first column (PONA) combined with both a permethylated β-cyclodextrin (β-Dex 120) stationary phase and a polysilphenylensiloxane (BPX 50) in the second dimension. Compared to BPX 50 stationary phase, the implementation of β-cyclodextrin columns as the second dimension was found to improve the resolution between paraffins and Naphthenes in the naphtha range but not in the middle distillate range. Attempts to improve the results and to understand the interaction mechanism remained unsuccessful. Therefore, the benefits of the β-Dex 120-column are only demonstrated on heavy naphtha cut for the quantitation of hydrocarbons.
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multidimensional gas chromatography for the detailed piona analysis of heavy naphtha hyphenation of an olefin trap to comprehensive two dimensional gas chromatography
Journal of Chromatography A, 2005Co-Authors: Colombe Vendeuvre, Fabrice Bertoncini, D Espinat, Didier Thiebaut, Marieclaire HennionAbstract:A multidimensional method providing the composition of a heavy naphtha in paraffins, isoparaffins, olefins, Naphthenes, and aromatics (PIONA) in the C8-C14 range is presented. The analytical set-up consists in a silver modified silica olefin trap on-line coupled to comprehensive two-dimensional gas chromatography (GC x GC). In this configuration, hydrocarbons are separated, in gaseous state, in two fractions, saturate and unsaturate, each fraction being subsequently analysed by GC or by GC x GC. The resolution between saturates and olefins was found to be improved compared to a single GC x GC run. The characterisation of the olefin trap highlights the benefits and the limits related to the use of that stationary phase as a double bond selective fractionation medium.
Fabrice Mutelet - One of the best experts on this subject based on the ideXlab platform.
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addition of the hydrogen sulfide group to the ppr78 model predictive 1978 peng robinson equation of state with temperature dependent kij calculated through a group contribution method
Industrial & Engineering Chemistry Research, 2008Co-Authors: Romain Privat, Fabrice Mutelet, Jeannoel JaubertAbstract:In 2004, we started to develop the PPR78 model which is a group contribution method aimed at estimating the temperature dependent binary interaction parameters (kij(T)) for the widely used Peng–Robinson equation of state. In our previous papers, 13 groups were defined: CH3, CH2, CH, C, CH4 (methane), C2H6 (ethane), CHaro, Caro, Cfused_aromatic_rings, CH2,cyclic, CHcyclic or Ccyclic, CO2, and N2. It was thus possible to estimate the kij for any mixture containing alkanes, aromatics, Naphthenes, carbon dioxide, and nitrogen whatever the temperature. In this study, the PPR78 model is extended to systems containing hydrogen sulfide. To do so, the group H2S was added. From a general overview on the results obtained from the whole constituted experimental data bank, one can see that the PPR78 model is able to quite accurately predict the behavior of the systems containing H2S.
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addition of the sulfhydryl group sh to the ppr78 model predictive 1978 peng robinson eos with temperature dependent kij calculated through a group contribution method
The Journal of Chemical Thermodynamics, 2008Co-Authors: Romain Privat, Jeannoel Jaubert, Fabrice MuteletAbstract:In 2004, we started to develop a group contribution method aimed at estimating the temperature dependent binary interaction parameters (kij(T)) for the widely used Peng–Robinson equation of state (EOS). This model was called PPR78 (predictive 1978, Peng–Robinson EOS) because it relies on the Peng–Robinson EOS as published by Peng and Robinson in 1978 and because the addition of a group contribution method to estimate the kij makes it predictive. In our previous papers, 14 groups were defined: CH3, CH2, CH, C, CH4 (methane), C2H6 (ethane), CHaro, Caro, Cfused aromatic rings, CH2,cyclic, CHcyclicCcyclic, CO2, N2, and H2S. It was thus possible to estimate the kij for any mixture containing alkanes, aromatics, Naphthenes, CO2, N2, and H2S whatever the temperature. In this study, the PPR78 model is extended to systems containing thiols (also called mercaptans). To do so, the sulfhydryl group: –SH was added.
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predicting the phase equilibria of co2 hydrocarbon systems with the ppr78 model pr eos and kij calculated through a group contribution method
Journal of Supercritical Fluids, 2008Co-Authors: Stephane Vitu, Romain Privat, Jeannoel Jaubert, Fabrice MuteletAbstract:Abstract In 2004, we started to develop a group contribution method aimed at estimating the temperature dependent binary interaction parameters (kij(T)) for the widely used Peng–Robinson equation of state (EOS). Because our model relies on the Peng–Robinson EOS as published by Peng and Robinson in 1978 and because the addition of a group contribution method to estimate the kij makes it predictive, this model was called PPR78 (predictive 1978, Peng Robinson EOS). In our previous papers eleven groups were defined: CH3, CH2, CH, C, CH4 (methane), C2H6 (ethane), CHaro, Caro, Cfused aromatic rings, CH2,cyclic and CHcyclic Ccyclic. It was thus possible to estimate the kij for any mixture containing alkanes, aromatics and Naphthenes at any temperature. In this study, the PPR78 model is extended to systems containing carbon dioxide. To do so, the group CO2 was added. The results obtained in this study are in many cases accurate.
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addition of the nitrogen group to the ppr78 model predictive 1978 peng robinson eos with temperature dependent kij calculated through a group contribution method
Industrial & Engineering Chemistry Research, 2008Co-Authors: Romain Privat, Jeannoel Jaubert, Fabrice MuteletAbstract:In 2004, we started to develop a group contribution method aimed at estimating the temperature-dependent binary interaction parameters (kij(T)) for the widely used Peng−Robinson equation of state (EOS). This model was called PPR78 (predictive 1978, Peng Robinson EOS), because it relies on the Peng−Robinson EOS as published by Peng and Robinson in 1978 and because the addition of a group contribution method to estimate the kij value makes it predictive. In our previous papers, 12 groups were defined: CH3, CH2, CH, C, CH4 (methane), C2H6 (ethane), CHaro, Caro, Cfused aromatic rings, CH2,cyclic, CHcyclic = Ccyclic, and CO2. Thus, it was possible to estimate the kij value for any mixture that contains alkanes, aromatics, Naphthenes, and CO2, regardless of the temperature. In this study, the PPR78 model is extended to systems that contain nitrogen. To do so, the group N2 was added.
Romain Privat - One of the best experts on this subject based on the ideXlab platform.
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addition of the hydrogen sulfide group to the ppr78 model predictive 1978 peng robinson equation of state with temperature dependent kij calculated through a group contribution method
Industrial & Engineering Chemistry Research, 2008Co-Authors: Romain Privat, Fabrice Mutelet, Jeannoel JaubertAbstract:In 2004, we started to develop the PPR78 model which is a group contribution method aimed at estimating the temperature dependent binary interaction parameters (kij(T)) for the widely used Peng–Robinson equation of state. In our previous papers, 13 groups were defined: CH3, CH2, CH, C, CH4 (methane), C2H6 (ethane), CHaro, Caro, Cfused_aromatic_rings, CH2,cyclic, CHcyclic or Ccyclic, CO2, and N2. It was thus possible to estimate the kij for any mixture containing alkanes, aromatics, Naphthenes, carbon dioxide, and nitrogen whatever the temperature. In this study, the PPR78 model is extended to systems containing hydrogen sulfide. To do so, the group H2S was added. From a general overview on the results obtained from the whole constituted experimental data bank, one can see that the PPR78 model is able to quite accurately predict the behavior of the systems containing H2S.
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addition of the sulfhydryl group sh to the ppr78 model predictive 1978 peng robinson eos with temperature dependent kij calculated through a group contribution method
The Journal of Chemical Thermodynamics, 2008Co-Authors: Romain Privat, Jeannoel Jaubert, Fabrice MuteletAbstract:In 2004, we started to develop a group contribution method aimed at estimating the temperature dependent binary interaction parameters (kij(T)) for the widely used Peng–Robinson equation of state (EOS). This model was called PPR78 (predictive 1978, Peng–Robinson EOS) because it relies on the Peng–Robinson EOS as published by Peng and Robinson in 1978 and because the addition of a group contribution method to estimate the kij makes it predictive. In our previous papers, 14 groups were defined: CH3, CH2, CH, C, CH4 (methane), C2H6 (ethane), CHaro, Caro, Cfused aromatic rings, CH2,cyclic, CHcyclicCcyclic, CO2, N2, and H2S. It was thus possible to estimate the kij for any mixture containing alkanes, aromatics, Naphthenes, CO2, N2, and H2S whatever the temperature. In this study, the PPR78 model is extended to systems containing thiols (also called mercaptans). To do so, the sulfhydryl group: –SH was added.
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predicting the phase equilibria of co2 hydrocarbon systems with the ppr78 model pr eos and kij calculated through a group contribution method
Journal of Supercritical Fluids, 2008Co-Authors: Stephane Vitu, Romain Privat, Jeannoel Jaubert, Fabrice MuteletAbstract:Abstract In 2004, we started to develop a group contribution method aimed at estimating the temperature dependent binary interaction parameters (kij(T)) for the widely used Peng–Robinson equation of state (EOS). Because our model relies on the Peng–Robinson EOS as published by Peng and Robinson in 1978 and because the addition of a group contribution method to estimate the kij makes it predictive, this model was called PPR78 (predictive 1978, Peng Robinson EOS). In our previous papers eleven groups were defined: CH3, CH2, CH, C, CH4 (methane), C2H6 (ethane), CHaro, Caro, Cfused aromatic rings, CH2,cyclic and CHcyclic Ccyclic. It was thus possible to estimate the kij for any mixture containing alkanes, aromatics and Naphthenes at any temperature. In this study, the PPR78 model is extended to systems containing carbon dioxide. To do so, the group CO2 was added. The results obtained in this study are in many cases accurate.
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addition of the nitrogen group to the ppr78 model predictive 1978 peng robinson eos with temperature dependent kij calculated through a group contribution method
Industrial & Engineering Chemistry Research, 2008Co-Authors: Romain Privat, Jeannoel Jaubert, Fabrice MuteletAbstract:In 2004, we started to develop a group contribution method aimed at estimating the temperature-dependent binary interaction parameters (kij(T)) for the widely used Peng−Robinson equation of state (EOS). This model was called PPR78 (predictive 1978, Peng Robinson EOS), because it relies on the Peng−Robinson EOS as published by Peng and Robinson in 1978 and because the addition of a group contribution method to estimate the kij value makes it predictive. In our previous papers, 12 groups were defined: CH3, CH2, CH, C, CH4 (methane), C2H6 (ethane), CHaro, Caro, Cfused aromatic rings, CH2,cyclic, CHcyclic = Ccyclic, and CO2. Thus, it was possible to estimate the kij value for any mixture that contains alkanes, aromatics, Naphthenes, and CO2, regardless of the temperature. In this study, the PPR78 model is extended to systems that contain nitrogen. To do so, the group N2 was added.
Jeannoel Jaubert - One of the best experts on this subject based on the ideXlab platform.
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addition of the hydrogen sulfide group to the ppr78 model predictive 1978 peng robinson equation of state with temperature dependent kij calculated through a group contribution method
Industrial & Engineering Chemistry Research, 2008Co-Authors: Romain Privat, Fabrice Mutelet, Jeannoel JaubertAbstract:In 2004, we started to develop the PPR78 model which is a group contribution method aimed at estimating the temperature dependent binary interaction parameters (kij(T)) for the widely used Peng–Robinson equation of state. In our previous papers, 13 groups were defined: CH3, CH2, CH, C, CH4 (methane), C2H6 (ethane), CHaro, Caro, Cfused_aromatic_rings, CH2,cyclic, CHcyclic or Ccyclic, CO2, and N2. It was thus possible to estimate the kij for any mixture containing alkanes, aromatics, Naphthenes, carbon dioxide, and nitrogen whatever the temperature. In this study, the PPR78 model is extended to systems containing hydrogen sulfide. To do so, the group H2S was added. From a general overview on the results obtained from the whole constituted experimental data bank, one can see that the PPR78 model is able to quite accurately predict the behavior of the systems containing H2S.
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addition of the sulfhydryl group sh to the ppr78 model predictive 1978 peng robinson eos with temperature dependent kij calculated through a group contribution method
The Journal of Chemical Thermodynamics, 2008Co-Authors: Romain Privat, Jeannoel Jaubert, Fabrice MuteletAbstract:In 2004, we started to develop a group contribution method aimed at estimating the temperature dependent binary interaction parameters (kij(T)) for the widely used Peng–Robinson equation of state (EOS). This model was called PPR78 (predictive 1978, Peng–Robinson EOS) because it relies on the Peng–Robinson EOS as published by Peng and Robinson in 1978 and because the addition of a group contribution method to estimate the kij makes it predictive. In our previous papers, 14 groups were defined: CH3, CH2, CH, C, CH4 (methane), C2H6 (ethane), CHaro, Caro, Cfused aromatic rings, CH2,cyclic, CHcyclicCcyclic, CO2, N2, and H2S. It was thus possible to estimate the kij for any mixture containing alkanes, aromatics, Naphthenes, CO2, N2, and H2S whatever the temperature. In this study, the PPR78 model is extended to systems containing thiols (also called mercaptans). To do so, the sulfhydryl group: –SH was added.
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predicting the phase equilibria of co2 hydrocarbon systems with the ppr78 model pr eos and kij calculated through a group contribution method
Journal of Supercritical Fluids, 2008Co-Authors: Stephane Vitu, Romain Privat, Jeannoel Jaubert, Fabrice MuteletAbstract:Abstract In 2004, we started to develop a group contribution method aimed at estimating the temperature dependent binary interaction parameters (kij(T)) for the widely used Peng–Robinson equation of state (EOS). Because our model relies on the Peng–Robinson EOS as published by Peng and Robinson in 1978 and because the addition of a group contribution method to estimate the kij makes it predictive, this model was called PPR78 (predictive 1978, Peng Robinson EOS). In our previous papers eleven groups were defined: CH3, CH2, CH, C, CH4 (methane), C2H6 (ethane), CHaro, Caro, Cfused aromatic rings, CH2,cyclic and CHcyclic Ccyclic. It was thus possible to estimate the kij for any mixture containing alkanes, aromatics and Naphthenes at any temperature. In this study, the PPR78 model is extended to systems containing carbon dioxide. To do so, the group CO2 was added. The results obtained in this study are in many cases accurate.
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addition of the nitrogen group to the ppr78 model predictive 1978 peng robinson eos with temperature dependent kij calculated through a group contribution method
Industrial & Engineering Chemistry Research, 2008Co-Authors: Romain Privat, Jeannoel Jaubert, Fabrice MuteletAbstract:In 2004, we started to develop a group contribution method aimed at estimating the temperature-dependent binary interaction parameters (kij(T)) for the widely used Peng−Robinson equation of state (EOS). This model was called PPR78 (predictive 1978, Peng Robinson EOS), because it relies on the Peng−Robinson EOS as published by Peng and Robinson in 1978 and because the addition of a group contribution method to estimate the kij value makes it predictive. In our previous papers, 12 groups were defined: CH3, CH2, CH, C, CH4 (methane), C2H6 (ethane), CHaro, Caro, Cfused aromatic rings, CH2,cyclic, CHcyclic = Ccyclic, and CO2. Thus, it was possible to estimate the kij value for any mixture that contains alkanes, aromatics, Naphthenes, and CO2, regardless of the temperature. In this study, the PPR78 model is extended to systems that contain nitrogen. To do so, the group N2 was added.
Guilherme L Alexandrino - One of the best experts on this subject based on the ideXlab platform.
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investigating weathering in light diesel oils using comprehensive two dimensional gas chromatography high resolution mass spectrometry and pixel based analysis possibilities and limitations
Journal of Chromatography A, 2019Co-Authors: Guilherme L Alexandrino, Jonas Malmborg, Fabio Augusto, Jan H ChristensenAbstract:Abstract Petroleum-derived fuels are chronically spilled in urbanized areas, affecting the environment and the population’s health. Forensic investigations of oil spills aim to find the responsible source of the spills. Weathering processes (dissolution, evaporation, photo-oxidation and biodegradation) change the chemical composition of the spills and hamper the matching of spill-source pairs, especially for light diesel oils (i.e. n-C9 – n-C20) in which the source diesels can be very similar due to the refining process and only compounds resistant to short- or middle-term weathering are present. In this study, comprehensive two-dimensional gas chromatography – high resolution mass spectrometry (GC × GC – HRMS) and pixel-based analysis were combined for: i) improve the identification of very similar diesel oils, and ii) identify weathering-resistant compounds that can also distinguish samples from different sources. Diesel oils from two sources that have been exposed to different degrees of evaporation, photo-oxidation and biodegradation in a laboratory setup. The study revealed the tentatively identified octanoic acid methyl ester and n-nonaldehyde were more resistance to evaporation than hydrocarbons n-C17 could be used for source-apportionment of all the diesel oils susceptible to evaporation and photo-oxidation, but only pristane and phytane were also more resistant to biodegradation. Naphthenes, bicyclic sesquiterpanes and adamantanes were more resistant to only photo-oxidation and biodegradation. GC × GC – HRMS enhanced the separation of the highly similar Naphthenes in the diesel oils; however, the diagnostic power for forensic spill investigations was still similar to 1D GC – HRMS.
