Further insights into the structure and chemistry of the Gilsonite asphaltene from a combined theoretical and experimental approach

Li, Kejing; Vasiliu, Monica; McAlpin, Casey R.; Yang, Yuan; Dixon, David A.; Voorhees, Kent J.; Batzle, Michael; Liberatore, Matthew W.; Herring, Andrew M.

doi:10.1016/j.fuel.2015.04.029

Title: Further insights into the structure and chemistry of the Gilsonite asphaltene from a combined theoretical and experimental approach

Journal Article · Thu Oct 01 00:00:00 EDT 2015 · Fuel

DOI:https://doi.org/10.1016/j.fuel.2015.04.029· OSTI ID:1247174

Li, Kejing; Vasiliu, Monica; McAlpin, Casey R.; Yang, Yuan; Dixon, David A.; Voorhees, Kent J.; Batzle, Michael; Liberatore, Matthew W.; Herring, Andrew M.

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: NT-0005663; SC0009362

OSTI ID:: 1247174

Journal Information:: Fuel, Journal Name: Fuel Vol. 157 Journal Issue: C; ISSN 0016-2361

Publisher:: ElsevierCopyright Statement

Country of Publication:: United Kingdom

Language:: English

Citation Metrics:

Cited by: 30 works

Citation information provided by
Web of Science

References (32)

Investigation of the Structure of Petroleum Asphaltenes by X-Ray Diffraction Yen, Teh Fu.; Erdman, J. G.; Pollack, S. S. Analytical Chemistry, Vol. 33, Issue 11 https://doi.org/10.1021/ac60179a039	journal	October 1961
Electronic Absorption Edge of Crude Oils and Asphaltenes Analyzed by Molecular Orbital Calculations with Optical Spectroscopy Ruiz-Morales, Yosadara; Wu, Xu; Mullins, Oliver C. Energy & Fuels, Vol. 21, Issue 2 https://doi.org/10.1021/ef0605605	journal	March 2007
Structural characterization of gilsonite bitumen by advanced nuclear magnetic resonance spectroscopy and ultrahigh resolution mass spectrometry revealing pyrrolic and aromatic rings substituted with aliphatic chains Helms, John R.; Kong, Xueqian; Salmon, Elodie Organic Geochemistry, Vol. 44 https://doi.org/10.1016/j.orggeochem.2011.12.001	journal	March 2012
Infrared spectra of ground graphite Friedel, Robert A.; Carlson, Gerald L. The Journal of Physical Chemistry, Vol. 75, Issue 8 https://doi.org/10.1021/j100678a021	journal	April 1971
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
The influence of polarization functions on molecular orbital hydrogenation energies Hariharan, P. C.; Pople, J. A. Theoretica Chimica Acta, Vol. 28, Issue 3 https://doi.org/10.1007/BF00533485	journal	January 1973
Molecular Recognition and Molecular Mechanics of Micelles of Some Model Asphaltenes and Resins Murgich, Juan; Aray, Yosslen Energy & Fuels, Vol. 10, Issue 1, p. 68-76 https://doi.org/10.1021/ef950112p	journal	January 1996
Microstructural study of asphaltene precipitated with methylene chloride and n-hexane☆ Pérez-Hernández, R.; Mendoza-Anaya, D.; Mondragón-Galicia, G. Fuel, Vol. 82, Issue 8 https://doi.org/10.1016/S0016-2361(02)00359-9	journal	May 2003
Studies on asphaltene aggregation via computational chemistry Rogel, E. Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 104, Issue 1 https://doi.org/10.1016/0927-7757(95)03234-5	journal	November 1995
First- and second-order Raman scattering from finite-size crystals of graphite Nemanich, R. J.; Solin, S. A. Physical Review B, Vol. 20, Issue 2 https://doi.org/10.1103/PhysRevB.20.392	journal	July 1979
HOMO−LUMO Gap as an Index of Molecular Size and Structure for Polycyclic Aromatic Hydrocarbons (PAHs) and Asphaltenes: A Theoretical Study. I Ruiz-Morales, Yosadara The Journal of Physical Chemistry A, Vol. 106, Issue 46 https://doi.org/10.1021/jp021152e	journal	November 2002
A comparison of Raman signatures and laser-induced incandescence with direct numerical simulation of soot growth in non-premixed ethylene/air flames Herdman, Jennifer D.; Connelly, Blair C.; Smooke, Mitchell D. Carbon, Vol. 49, Issue 15 https://doi.org/10.1016/j.carbon.2011.07.050	journal	December 2011
Microstructure of carbon blacks determined by X-ray diffraction profile analysis Ungár, Tamás; Gubicza, Jenő; Ribárik, Gábor Carbon, Vol. 40, Issue 6 https://doi.org/10.1016/S0008-6223(01)00224-X	journal	May 2002
Surface enhanced Raman spectroscopy of polycyclic aromatic hydrocarbons and molecular asphaltenes Andrews, A. Ballard; Wang, Dongxing; Marzec, Katarzyna M. Chemical Physics Letters, Vol. 620 https://doi.org/10.1016/j.cplett.2014.12.014	journal	January 2015
Raman spectroscopy of carbon materials: structural basis of observed spectra Wang, Yan; Alsmeyer, Daniel C.; McCreery, Richard L. Chemistry of Materials, Vol. 2, Issue 5 https://doi.org/10.1021/cm00011a018	journal	September 1990
Radial characterization of 3D-LCVD carbon fibers by Raman spectroscopy Fauteux, C.; Pegna, J. Applied Physics A, Vol. 78, Issue 6 https://doi.org/10.1007/s00339-003-2084-x	journal	March 2004
Consistent indexing of a (set of) single crystal SAED pattern(s) with the ProcessDiffraction program Lábár, János L. Ultramicroscopy, Vol. 103, Issue 3 https://doi.org/10.1016/j.ultramic.2004.12.004	journal	June 2005
Polycyclic Aromatic Hydrocarbons of Asphaltenes Analyzed by Molecular Orbital Calculations with Optical Spectroscopy Ruiz-Morales, Yosadara; Mullins, Oliver C. Energy & Fuels, Vol. 21, Issue 1 https://doi.org/10.1021/ef060250m	journal	January 2007
Raman Spectrum of Graphite Tuinstra, F.; Koenig, J. L. The Journal of Chemical Physics, Vol. 53, Issue 3 https://doi.org/10.1063/1.1674108	journal	August 1970
A Rheological and Chemical Investigation of Canadian Heavy Oils From the McMurray Formation Li, Kejing; McAlpin, Casey R.; Akeredolu, Babajade A. Energy & Fuels, Vol. 26, Issue 7 https://doi.org/10.1021/ef300608w	journal	June 2012
Characterization of Algerian Hassi-Messaoud asphaltene structure using Raman spectrometry and X-ray diffraction Bouhadda, Y.; Bormann, D.; Sheu, E. Fuel, Vol. 86, Issue 12-13 https://doi.org/10.1016/j.fuel.2006.12.006	journal	August 2007
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements Stewart, James J. P. Journal of Molecular Modeling, Vol. 13, Issue 12 https://doi.org/10.1007/s00894-007-0233-4	journal	September 2007
Quantitative Molecular Representation and Sequential Optimization of Athabasca Asphaltenes Sheremata, Jeff M.; Gray, Murray R.; Dettman, Heather D. Energy & Fuels, Vol. 18, Issue 5 https://doi.org/10.1021/ef049936+	journal	July 2004
High-yield production of graphene by liquid-phase exfoliation of graphite Hernandez, Yenny; Nicolosi, Valeria; Lotya, Mustafa Nature Nanotechnology, Vol. 3, Issue 9, p. 563-568 https://doi.org/10.1038/nnano.2008.215	journal	August 2008
Structural Characterization of Asphaltenes of Different Origins Calemma, V.; Iwanski, P.; Nali, M. Energy & Fuels, Vol. 9, Issue 2 https://doi.org/10.1021/ef00050a004	journal	March 1995
Chemical compositions of improved model asphalt systems for molecular simulations Li, Derek D.; Greenfield, Michael L. Fuel, Vol. 115 https://doi.org/10.1016/j.fuel.2013.07.012	journal	January 2014
The Modified Yen Model ^† Mullins, Oliver C. Energy & Fuels, Vol. 24, Issue 4 https://doi.org/10.1021/ef900975e	journal	April 2010
Analytical Methods for Characterizing High-Mass Complex Polydisperse Hydrocarbon Mixtures: An Overview Herod, A. A.; Bartle, K. D.; Morgan, T. J. Chemical Reviews, Vol. 112, Issue 7 https://doi.org/10.1021/cr200429v	journal	April 2012
Evidence for Island Structures as the Dominant Architecture of Asphaltenes Sabbah, Hassan; Morrow, Amy L.; Pomerantz, Andrew E. Energy & Fuels, Vol. 25, Issue 4 https://doi.org/10.1021/ef101522w	journal	April 2011
Asphaltenes Precipitated by a Two-Step Precipitation Procedure. 2. Physical and Chemical Characteristics Fossen, Martin; Kallevik, Harald; Knudsen, Kenneth D. Energy & Fuels, Vol. 25, Issue 8 https://doi.org/10.1021/ef200373v	journal	August 2011
Asphaltene Molecular Structure and Chemical Influences on the Morphology of Coke Produced in Delayed Coking Siskin, M.; Kelemen, S. R.; Eppig, C. P. Energy & Fuels, Vol. 20, Issue 3 https://doi.org/10.1021/ef050389h	journal	May 2006

Similar Records

cpSRP43 Is Both Highly Flexible and Stable: Structural Insights Using a Combined Experimental and Computational Approach

Journal Article · Mon Jun 19 00:00:00 EDT 2023 · Journal of Chemical Information and Modeling · OSTI ID:1247174

Benton, Mitchell; Furr, Mercede; Govind Kumar, Vivek; +5 more

Most theoretical approaches used in nuclear astrophysics to model the nucleosynthesis of heavy elements incorporate the so-called statistical model in order to describe the excitation and decay properties of atomic nuclei. One of the basic assumptions of this model is the validity of the Brink–Axel hypothesis and the related concept of so-called photon strength functions to describe γ-ray transition probabilities. We present a novel experimental approach that allows for the first time to experimentally determine the photon strength function simultaneously in two independent ways by a unique combination of quasi-monochromatic photon beams and a newly implemented γ–γ coincidence setup. This technique does not assume a priori the validity of the Brink–Axel hypothesis and sets a benchmark in terms of the detection sensitivity for measuring decay properties of photo-excited states below the neutron separation energy. The data for the spherical off-shell nucleus ¹²⁸Te were obtained for γ-ray beam-energy settings between 3 MeV and 9 MeV in steps of 130 keV for the lower beam energies and in steps of up to 280 keV for the highest beam settings. We present a quantitative analysis on the consistency of the derived photon strength function with the Brink–Axel hypothesis. The data clearly demonstrate a discrepancy of up to a factor of two between the photon strength functions extracted from the photoabsorption and photon emission process, respectively. In addition, we observe that the photon strength functions are not independent of the excitation energy, as usually assumed. Thus, we conclude, that the Brink–Axel hypothesis is not strictly fulfilled in the excitation-energy region below the neutron separation threshold (S_n = 8.78 MeV) for the studied case of ¹²⁸Te.

Journal Article · Tue Jan 01 00:00:00 EST 2019 · Physics Letters B · OSTI ID:1247174

Isaak, J.; Savran, D.; Löher, B.; +10 more

A Combined Experimental and Theoretical Approach to Grain Boundary Structure and Segregation

Journal Article · Wed Dec 01 00:00:00 EST 1999 · Physica Status Solidi B. Basic Solid State Physics · OSTI ID:1247174

Pennycook, S J

Title: Further insights into the structure and chemistry of the Gilsonite asphaltene from a combined theoretical and experimental approach

Citation Formats

References (32)

Similar Records

Related Subjects