The Experts below are selected from a list of 1854 Experts worldwide ranked by ideXlab platform
Gabriel Isaacman - One of the best experts on this subject based on the ideXlab platform.
-
Improved resolution of hydrocarbon structures and Constitutional Isomers in complex mixturesusing Gas Chromatography-Vacuum Ultraviolet-Mass Spectrometry (GC-VUV-MS) (Supplementary Info) - eScholarship
2013Co-Authors: Gabriel IsaacmanAbstract:Understanding the composition of complex hydrocarbon mixtures is important for environmental studies in a variety of fields, but many prevalent compounds cannot be confidently identified using traditional gas chromatography-mass spectrometry (GC-MS) techniques. This work uses vacuum-ultraviolet (VUV) ionization to elucidate the structures of a traditionally unresolved complex mixture by separating components by GC retention time, tR, and mass-to-charge ratio, m/Q, which are used to determine carbon number, NC, and the number of rings and double bonds, NDBE. Constitutional Isomers are resolved based on tR, enabling the most complete quantitative analysis to date of structural Isomers in an environmentally-relevant hydrocarbon mixture. Unknown compounds are classified in this work by carbon number, degree of saturation, presence of rings, and degree of branching, providing structural constraints. The capabilities of this analysis are explored using diesel fuel, in which Constitutional Isomer distribution patterns are shown to be reproducible between carbon numbers and follow predictable rules. Nearly half of the aliphatic hydrocarbon mass is shown to be branched, suggesting branching is more important in diesel fuel than previously shown. The classification of unknown hydrocarbons and the resolution of Constitutional Isomers significantly improves resolution capabilities for any complex hydrocarbon mixture.
-
Improved resolution of hydrocarbon structures and Constitutional Isomers in complex mixtures using gas chromatography-vacuum ultraviolet-mass spectrometry.
Analytical Chemistry, 2012Co-Authors: Gabriel Isaacman, David R Worton, Thorsten Hohaus, Joel R Kimmel, Arthur W. H. Chan, Kevin R Wilson, Jesse H Kroll, Marc Gonin, Douglas R. WorsnopAbstract:Understanding the composition of complex hydrocarbon mixtures is important for environmental studies in a variety of fields, but many prevalent compounds cannot be confidently identified using traditional gas chromatography/mass spectrometry (GC/MS) techniques. This work uses vacuum-ultraviolet (VUV) ionization to elucidate the structures of a traditionally “unresolved complex mixture” by separating components by GC retention time, tR, and mass-to-charge ratio, m/z, which are used to determine carbon number, NC, and the number of rings and double bonds, NDBE. Constitutional Isomers are resolved on the basis of tR, enabling the most complete quantitative analysis to date of structural Isomers in an environmentally relevant hydrocarbon mixture. Unknown compounds are classified in this work by carbon number, degree of saturation, presence of rings, and degree of branching, providing structural constraints. The capabilities of this analysis are explored using diesel fuel, in which Constitutional Isomer distri...
-
Improved resolution of hydrocarbon structures and Constitutional Isomers in complex mixtures using gas chromatography-vacuum ultraviolet-mass spectrometry.
Analytical chemistry, 2012Co-Authors: Gabriel Isaacman, David R Worton, Thorsten Hohaus, Joel R Kimmel, Arthur W. H. Chan, Kevin R Wilson, Jesse H Kroll, Marc Gonin, Theodora Nah, Douglas R. WorsnopAbstract:Understanding the composition of complex hydrocarbon mixtures is important for environmental studies in a variety of fields, but many prevalent compounds cannot be confidently identified using traditional gas chromatography/mass spectrometry (GC/MS) techniques. This work uses vacuum-ultraviolet (VUV) ionization to elucidate the structures of a traditionally "unresolved complex mixture" by separating components by GC retention time, t(R), and mass-to-charge ratio, m/z, which are used to determine carbon number, N(C), and the number of rings and double bonds, N(DBE). Constitutional Isomers are resolved on the basis of t(R), enabling the most complete quantitative analysis to date of structural Isomers in an environmentally relevant hydrocarbon mixture. Unknown compounds are classified in this work by carbon number, degree of saturation, presence of rings, and degree of branching, providing structural constraints. The capabilities of this analysis are explored using diesel fuel, in which Constitutional Isomer distribution patterns are shown to be reproducible between carbon numbers and follow predictable rules. Nearly half of the aliphatic hydrocarbon mass is shown to be branched, suggesting branching is more important in diesel fuel than previously shown. The classification of unknown hydrocarbons and the resolution of Constitutional Isomers significantly improves resolution capabilities for any complex hydrocarbon mixture.
-
Improved resolution of hydrocarbon structures and Constitutional Isomers in complex mixtures using Gas Chromatography-Vacuum Ultraviolet-Mass Spectrometry (GC-VUV-MS)
Analytical Chemistry, 2011Co-Authors: Gabriel IsaacmanAbstract:Author(s): Isaacman, Gabriel | Abstract: Understanding the composition of complex hydrocarbon mixtures is important for environmental studies in a variety of fields, but many prevalent compounds cannot be confidently identified using traditional gas chromatography-mass spectrometry (GC-MS) techniques. This work uses vacuum-ultraviolet (VUV) ionization to elucidate the structures of a traditionally "unresolved complex mixture" by separating components by GC retention time, tR, and mass-to-charge ratio, m/Q, which are used to determine carbon number, NC, and the number of rings and double bonds, NDBE. Constitutional Isomers are resolved based on tR, enabling the most complete quantitative analysis to date of structural Isomers in an environmentally-relevant hydrocarbon mixture. Unknown compounds are classified in this work by carbon number, degree of saturation, presence of rings, and degree of branching, providing structural constraints. The capabilities of this analysis are explored using diesel fuel, in which Constitutional Isomer distribution patterns are shown to be reproducible between carbon numbers and follow predictable rules. Nearly half of the aliphatic hydrocarbon mass is shown to be branched, suggesting branching is more important in diesel fuel than previously shown. The classification of unknown hydrocarbons and the resolution of Constitutional Isomers significantly improves resolution capabilities for any complex hydrocarbon mixture.
Douglas R. Worsnop - One of the best experts on this subject based on the ideXlab platform.
-
Improved resolution of hydrocarbon structures and Constitutional Isomers in complex mixtures using gas chromatography-vacuum ultraviolet-mass spectrometry.
Analytical Chemistry, 2012Co-Authors: Gabriel Isaacman, David R Worton, Thorsten Hohaus, Joel R Kimmel, Arthur W. H. Chan, Kevin R Wilson, Jesse H Kroll, Marc Gonin, Douglas R. WorsnopAbstract:Understanding the composition of complex hydrocarbon mixtures is important for environmental studies in a variety of fields, but many prevalent compounds cannot be confidently identified using traditional gas chromatography/mass spectrometry (GC/MS) techniques. This work uses vacuum-ultraviolet (VUV) ionization to elucidate the structures of a traditionally “unresolved complex mixture” by separating components by GC retention time, tR, and mass-to-charge ratio, m/z, which are used to determine carbon number, NC, and the number of rings and double bonds, NDBE. Constitutional Isomers are resolved on the basis of tR, enabling the most complete quantitative analysis to date of structural Isomers in an environmentally relevant hydrocarbon mixture. Unknown compounds are classified in this work by carbon number, degree of saturation, presence of rings, and degree of branching, providing structural constraints. The capabilities of this analysis are explored using diesel fuel, in which Constitutional Isomer distri...
-
Improved resolution of hydrocarbon structures and Constitutional Isomers in complex mixtures using gas chromatography-vacuum ultraviolet-mass spectrometry.
Analytical chemistry, 2012Co-Authors: Gabriel Isaacman, David R Worton, Thorsten Hohaus, Joel R Kimmel, Arthur W. H. Chan, Kevin R Wilson, Jesse H Kroll, Marc Gonin, Theodora Nah, Douglas R. WorsnopAbstract:Understanding the composition of complex hydrocarbon mixtures is important for environmental studies in a variety of fields, but many prevalent compounds cannot be confidently identified using traditional gas chromatography/mass spectrometry (GC/MS) techniques. This work uses vacuum-ultraviolet (VUV) ionization to elucidate the structures of a traditionally "unresolved complex mixture" by separating components by GC retention time, t(R), and mass-to-charge ratio, m/z, which are used to determine carbon number, N(C), and the number of rings and double bonds, N(DBE). Constitutional Isomers are resolved on the basis of t(R), enabling the most complete quantitative analysis to date of structural Isomers in an environmentally relevant hydrocarbon mixture. Unknown compounds are classified in this work by carbon number, degree of saturation, presence of rings, and degree of branching, providing structural constraints. The capabilities of this analysis are explored using diesel fuel, in which Constitutional Isomer distribution patterns are shown to be reproducible between carbon numbers and follow predictable rules. Nearly half of the aliphatic hydrocarbon mass is shown to be branched, suggesting branching is more important in diesel fuel than previously shown. The classification of unknown hydrocarbons and the resolution of Constitutional Isomers significantly improves resolution capabilities for any complex hydrocarbon mixture.
Ronald G. Larson - One of the best experts on this subject based on the ideXlab platform.
-
Molecular Dynamics Simulations of Structure–Property Relationships of Tween 80 Surfactants in Water and at Interfaces
The journal of physical chemistry. B, 2014Co-Authors: Xueming Tang, Kyle J. Huston, Ronald G. LarsonAbstract:We build a united atom model for Tween 80 (polyoxyethylene sorbitan oleates), based on the GROMOS53A6OXY+D force field, and apply it to two stereoIsomers, three Constitutional Isomers, and three structures with one, two, and three tails, to represent components in the Tween 80 commercial mixture. In a preassembled micelle containing 60 molecules, the distribution of Tween tail and ethylene oxide head groups is found to be insensitive to stereoIsomerization but sensitive to changes in relative lengths of the four polyoxyethylene head groups. At the air–water and oil–water interfaces, the interfacial tension is significantly lower for the Constitutional Isomer with a shorter W headgroup, which attaches the tail to the sorbitan ring, and for Tween 80 Isomers with more than one tail group. The results indicate the possible scope for improvement in the design of polyoxyethylene sorbitan oleates with improved surface tension reduction or better spreading at the oil–water interface. We also report surfactant com...
-
Molecular Dynamics Simulations of Structure–Property Relationships of Tween 80 Surfactants in Water and at Interfaces
2014Co-Authors: Xueming Tang, Kyle J. Huston, Ronald G. LarsonAbstract:We build a united atom model for Tween 80 (polyoxyethylene sorbitan oleates), based on the GROMOS53A6OXY+D force field, and apply it to two stereoIsomers, three Constitutional Isomers, and three structures with one, two, and three tails, to represent components in the Tween 80 commercial mixture. In a preassembled micelle containing 60 molecules, the distribution of Tween tail and ethylene oxide head groups is found to be insensitive to stereoIsomerization but sensitive to changes in relative lengths of the four polyoxyethylene head groups. At the air–water and oil–water interfaces, the interfacial tension is significantly lower for the Constitutional Isomer with a shorter W headgroup, which attaches the tail to the sorbitan ring, and for Tween 80 Isomers with more than one tail group. The results indicate the possible scope for improvement in the design of polyoxyethylene sorbitan oleates with improved surface tension reduction or better spreading at the oil–water interface. We also report surfactant component distribution profiles within preassembled micelles and at interfaces that can be used for validating coarse-grained surfactant models needed for simulation of self-assembly of Tween 80 surfactant mixtures
Jesse H Kroll - One of the best experts on this subject based on the ideXlab platform.
-
Improved resolution of hydrocarbon structures and Constitutional Isomers in complex mixtures using gas chromatography-vacuum ultraviolet-mass spectrometry.
Analytical Chemistry, 2012Co-Authors: Gabriel Isaacman, David R Worton, Thorsten Hohaus, Joel R Kimmel, Arthur W. H. Chan, Kevin R Wilson, Jesse H Kroll, Marc Gonin, Douglas R. WorsnopAbstract:Understanding the composition of complex hydrocarbon mixtures is important for environmental studies in a variety of fields, but many prevalent compounds cannot be confidently identified using traditional gas chromatography/mass spectrometry (GC/MS) techniques. This work uses vacuum-ultraviolet (VUV) ionization to elucidate the structures of a traditionally “unresolved complex mixture” by separating components by GC retention time, tR, and mass-to-charge ratio, m/z, which are used to determine carbon number, NC, and the number of rings and double bonds, NDBE. Constitutional Isomers are resolved on the basis of tR, enabling the most complete quantitative analysis to date of structural Isomers in an environmentally relevant hydrocarbon mixture. Unknown compounds are classified in this work by carbon number, degree of saturation, presence of rings, and degree of branching, providing structural constraints. The capabilities of this analysis are explored using diesel fuel, in which Constitutional Isomer distri...
-
Improved resolution of hydrocarbon structures and Constitutional Isomers in complex mixtures using gas chromatography-vacuum ultraviolet-mass spectrometry.
Analytical chemistry, 2012Co-Authors: Gabriel Isaacman, David R Worton, Thorsten Hohaus, Joel R Kimmel, Arthur W. H. Chan, Kevin R Wilson, Jesse H Kroll, Marc Gonin, Theodora Nah, Douglas R. WorsnopAbstract:Understanding the composition of complex hydrocarbon mixtures is important for environmental studies in a variety of fields, but many prevalent compounds cannot be confidently identified using traditional gas chromatography/mass spectrometry (GC/MS) techniques. This work uses vacuum-ultraviolet (VUV) ionization to elucidate the structures of a traditionally "unresolved complex mixture" by separating components by GC retention time, t(R), and mass-to-charge ratio, m/z, which are used to determine carbon number, N(C), and the number of rings and double bonds, N(DBE). Constitutional Isomers are resolved on the basis of t(R), enabling the most complete quantitative analysis to date of structural Isomers in an environmentally relevant hydrocarbon mixture. Unknown compounds are classified in this work by carbon number, degree of saturation, presence of rings, and degree of branching, providing structural constraints. The capabilities of this analysis are explored using diesel fuel, in which Constitutional Isomer distribution patterns are shown to be reproducible between carbon numbers and follow predictable rules. Nearly half of the aliphatic hydrocarbon mass is shown to be branched, suggesting branching is more important in diesel fuel than previously shown. The classification of unknown hydrocarbons and the resolution of Constitutional Isomers significantly improves resolution capabilities for any complex hydrocarbon mixture.
Arthur W. H. Chan - One of the best experts on this subject based on the ideXlab platform.
-
Improved resolution of hydrocarbon structures and Constitutional Isomers in complex mixtures using gas chromatography-vacuum ultraviolet-mass spectrometry.
Analytical Chemistry, 2012Co-Authors: Gabriel Isaacman, David R Worton, Thorsten Hohaus, Joel R Kimmel, Arthur W. H. Chan, Kevin R Wilson, Jesse H Kroll, Marc Gonin, Douglas R. WorsnopAbstract:Understanding the composition of complex hydrocarbon mixtures is important for environmental studies in a variety of fields, but many prevalent compounds cannot be confidently identified using traditional gas chromatography/mass spectrometry (GC/MS) techniques. This work uses vacuum-ultraviolet (VUV) ionization to elucidate the structures of a traditionally “unresolved complex mixture” by separating components by GC retention time, tR, and mass-to-charge ratio, m/z, which are used to determine carbon number, NC, and the number of rings and double bonds, NDBE. Constitutional Isomers are resolved on the basis of tR, enabling the most complete quantitative analysis to date of structural Isomers in an environmentally relevant hydrocarbon mixture. Unknown compounds are classified in this work by carbon number, degree of saturation, presence of rings, and degree of branching, providing structural constraints. The capabilities of this analysis are explored using diesel fuel, in which Constitutional Isomer distri...
-
Improved resolution of hydrocarbon structures and Constitutional Isomers in complex mixtures using gas chromatography-vacuum ultraviolet-mass spectrometry.
Analytical chemistry, 2012Co-Authors: Gabriel Isaacman, David R Worton, Thorsten Hohaus, Joel R Kimmel, Arthur W. H. Chan, Kevin R Wilson, Jesse H Kroll, Marc Gonin, Theodora Nah, Douglas R. WorsnopAbstract:Understanding the composition of complex hydrocarbon mixtures is important for environmental studies in a variety of fields, but many prevalent compounds cannot be confidently identified using traditional gas chromatography/mass spectrometry (GC/MS) techniques. This work uses vacuum-ultraviolet (VUV) ionization to elucidate the structures of a traditionally "unresolved complex mixture" by separating components by GC retention time, t(R), and mass-to-charge ratio, m/z, which are used to determine carbon number, N(C), and the number of rings and double bonds, N(DBE). Constitutional Isomers are resolved on the basis of t(R), enabling the most complete quantitative analysis to date of structural Isomers in an environmentally relevant hydrocarbon mixture. Unknown compounds are classified in this work by carbon number, degree of saturation, presence of rings, and degree of branching, providing structural constraints. The capabilities of this analysis are explored using diesel fuel, in which Constitutional Isomer distribution patterns are shown to be reproducible between carbon numbers and follow predictable rules. Nearly half of the aliphatic hydrocarbon mass is shown to be branched, suggesting branching is more important in diesel fuel than previously shown. The classification of unknown hydrocarbons and the resolution of Constitutional Isomers significantly improves resolution capabilities for any complex hydrocarbon mixture.