Molecular modelling and simulation of asphaltenes and bituminous materials

References

• Aguilera-Mercado , B. 2006 . Mesoscopic simulation of aggregation of asphaltene and resin molecules in crude oils . Energy Fuels , 20 : 327 – 338 .
   Web of Science ®Google Scholar
• Allen , M.P and Tildesley , D.J. 1987 . Computer simulation of liquids , New York : Oxford University Press .
   Google Scholar
• Alvarez-Ramírez , F. 2004 . Docking of an asphaltene molecular model on a Fe2O3 surface, an ab initio simulated annealing . Petroleum Science and Technology , 22 : 915 – 926 .
   Web of Science ®Google Scholar
• Alvarez-Ramirez , F. , Ramirez-Jaramillo , E. and Ruiz-Morales , Y. 2006 . Calculation of the interaction potential curve between asphaltene–asphaltene, asphaltene–resin, and resin–resin systems using density functional theory . Energy Fuels , 20 : 195 – 204 .
   Web of Science ®Google Scholar
• Artok , L. 1999 . Structure and reactivity of petroleum-derived asphaltene . Energy Fuels , 13 : 287 – 296 .
   Web of Science ®Google Scholar
• Baljon , A.R.C. and Robbins , M.O. 1999 . A molecular view of bond rupture . Computational and Theoretical Polymer Science , 9 : 35 – 40 .
   Google Scholar
• Bhasin , A. 2011 . Use of molecular dynamics to investigate self-healing mechanisms in asphalt binders . Journal of Materials in Civil Engineering , 23 : 485 – 492 .
   Web of Science ®Google Scholar
• Boek , E.S. , Yakovlev , D.S. and Headen , T.F. 2009 . Quantitative molecular representation of asphaltenes and molecular dynamics simulation of their aggregation . Energy Fuels , 23 : 1209 – 1219 .
   Web of Science ®Google Scholar
• Boek , E.S. 2010 . Multi-scale simulation and experimental studies of asphaltene aggregation and deposition in capillary flow . Energy Fuels , 24 : 2361 – 2368 .
   Web of Science ®Google Scholar
• Brandt , H.C.A. 1995 . Thermodynamic modeling of asphaltene stacking . Journal of Physical Chemistry , 99 : 10430 – 10432 .
   Web of Science ®Google Scholar
• Carauta , A.N.M. 2005a . Conformational search and dimerization study of average structures of asphaltenes . Journal of Molecular Structure (Theochem) , 755 : 1 – 8 .
   Google Scholar
• Carauta , A.N.M. 2005b . Modeling solvent effects on asphaltene dimers . Energy Fuels , 19 : 1245 – 1251 .
   Google Scholar
• Carlson , G.A. and Faulon , J. 1994 . Applications of molecular modeling in coal research . Preprints American Chemical Society Division of Fuel Chemistry , 39 ( 1 ) : 18 – 21 .
   Google Scholar
• Chapman , W.G. , Jackson , G. and Gubbins , K.E. 1988 . Phase equilibria of associating fluids: chain molecules with multiple bonding sites . Molecular Physics , 65 : 1057 – 1079 .
   Web of Science ®Google Scholar
• Chapman , W.G. 1990 . New reference equation of state for associating liquids . Industrial and Engineering Chemistry Research , 29 : 1709 – 1721 .
   Web of Science ®Google Scholar
• Cui , S.T. , Cummings , P.T. and Cochran , H.D. 1998 . The calculation of viscosity of liquid n-decane and n-hexadecane by the Green–Kubo method . Molecular Physics , 93 : 117 – 121 .
   Web of Science ®Google Scholar
• Diallo , M.S. 2000 . “ Thermodynamic properties of asphaltenes: a predictive approach based on computer assisted structure elucidation and atomistic simulations ” . In Asphalts and asphaltenes (Developments in Petroleum Science Series) , Edited by: Yen , T.F. and Chilingarian , G.V. Vol. 40B , 103 – 127 . New York : Elsevier .
   Google Scholar
• Diallo , M.S. 2004 . Thermodynamic properties of asphaltenes through computer assisted structure elucidation and atomistic simulations. 1. Bulk Arabian light asphaltenes . Petroleum Science and Technology , 22 : 877 – 899 .
   Web of Science ®Google Scholar
• Elliott , J.R. and Lira , C.T. 1999 . Introductory chemical engineering thermodynamics , Upper Saddle River, NJ : Prentice Hall .
   Google Scholar
• Frenkel , D. and Smit , B. 2002 . Understanding molecular simulation , 2nd ed. , San Diego, CA : Academic Press .
   Google Scholar
• Gonzalez , D.L. 2005 . Prediction of asphaltene instability under gas injection with the PC-SAFT equation of state . Energy Fuels , 19 : 1230 – 1234 .
   Web of Science ®Google Scholar
• Gonzalez , D.L. 2007 . Modeling of asphaltene precipitation due to changes in composition using the perturbed chain statistical associating fluid theory equation of state . Energy Fuels , 21 : 1231 – 1242 .
   Web of Science ®Google Scholar
• Gordon , P.A. 2003a . Characterizing isoparaffin transport properties with Stokes–Einstein relationships . Industrial and Engineering Chemistry Research , 42 : 7025 – 7036 .
   Web of Science ®Google Scholar
• Gordon , P.A. 2003b . Influence of simulation details on thermodynamic and transport properties in molecular dynamics of fully flexible molecular models . Molecular Simulation , 29 : 479 – 487 .
   Web of Science ®Google Scholar
• Greenfield , M.L. 2009 . “ Bitumen at the molecular level: molecular simulations and chemo-mechanics ” . In Proceedings of the International Workshop on the Chemomechanics of Bituminous Materials , Edited by: Kringos , N. 9 – 15 . Delft, the Netherlands : Group of Mechanics of Infrastructure Materials .
   Google Scholar
• Greenfield, M.L. and Zhang, L., 2009. Developing model asphalt systems using molecular simulation, Technical report Project No. 000216, University of Rhode Island Transportation Center available on-line via http://www.uritc.uri.edu
   Google Scholar
• Groenzin , H. and Mullins , O.C. 2000 . Molecular size and structure of asphaltenes from various sources . Energy Fuels , 14 : 677 – 684 .
   Web of Science ®Google Scholar
• Groenzin , H. and Mullins , O.C. 2001 . Molecular size and structure of asphaltenes . Petroleum Science and Technology , 19 : 219 – 230 .
   Web of Science ®Google Scholar
• Hansen , J.P. and McDonald , I.R. 2006 . Theory of simple liquids , 3rd ed. , Amsterdam : Academic Press .
   Google Scholar
• Headen , T.F. , Boek , E.S. and Skipper , N.T. 2009 . Evidence for asphaltene nanoaggregation in toluene and heptane from molecular dynamics simulations . Energy Fuels , 23 : 1220 – 1229 .
   Web of Science ®Google Scholar
• Headen , T.F. and Boek , E.S. 2011a . Molecular dynamics simulations of asphaltene aggregation in supercritical carbon dioxide with and without limonene . Energy Fuels , 25 : 503 – 508 .
   Google Scholar
• Headen , T.F. and Boek , E.S. 2011b . Potential of mean force calculation from molecular dynamics simulation of asphaltene molecules on a calcite surface . Energy Fuels , 25 : 449 – 502 .
   Google Scholar
• Jennings, P.W., et al., 1993. Binder characterization and evaluation by nuclear magnetic resonance spectroscopy, Technical report SHRP-A-335, Strategic Highway Research Program Available on-line from http://gulliver.trb.org/publications/shrp/SHRP-A-335.pdf
   Google Scholar
• Kim , Y.R. , Little , D.N. and Benson , F.C. 1990 . Chemical and mechanical evaluation on healing mechanism of asphalt concrete . Journal of the Association Asphalt Paving Technologists , 59 : 240 – 275 .
   Google Scholar
• Klein , M.T. 1994 . Monte Carlo simulation of asphaltene structure and reactivity . Preprints American Chemical Society Division of Petroleum Chemistry , 39 : 208 – 209 .
   Google Scholar
• Kowalewski , I. 1996 . Preliminary results on molecular modeling of asphaltenes using structure elucidation programs in conjunction with molecular simulation programs . Energy Fuels , 10 : 97 – 107 .
   Web of Science ®Google Scholar
• Kuznicki , T. , Masliyah , J.H. and Bhattacharjee , S. 2008 . Molecular dynamics study of model molecules resembling asphaltene-like structures in aqueous organic solvent systems . Energy Fuels , 22 : 2379 – 2389 .
   Web of Science ®Google Scholar
• Kuznicki , T. , Masliyah , J.H. and Bhattacharjee , S. 2009 . Aggregation and partitioning of model asphaltenes at toluene–water interfaces: molecular dynamics simulations . Energy Fuels , 23 : 5027 – 5035 .
   Google Scholar
• Leach , A.R. 1996 . Molecular modelling: principles and applications , Essex, UK : Addison Wesley Longman .
   Google Scholar
• Lesueur , D. 2009 . The colloidal structure of bitumen: consequences on the rheology and on the mechanisms of bitumen modification . Advances in Colloid and Interface Science , 145 : 42 – 82 .
   PubMed Web of Science ®Google Scholar
• Little , D.N. , Bhasin , A. and Greenfield , M. 2009 . “ Intrinsic healing in asphalt binders – measurement and impact of molecular morphology ” . In Proceedings of the International Workshop on the Chemomechanics of Bituminous Materials , Edited by: Kringos , N. 55 – 59 . Delft, the Netherlands : Group of Mechanics of Infrastructure Materials .
   Google Scholar
• Lombardo , T.G. , Debenedetti , P.G. and Stillinger , F.H. 2006 . Computational probes of molecular motion in the Lewis–Wahnström model for ortho-terphenyl . Journal of Chemical Physics , 125 : 174507
   PubMedGoogle Scholar
• Lu , Y. and Wang , L. 2010a . “ Molecular dynamics simulation to characterize asphalt–aggregate interfaces ” . In Characterization and behavior of interfaces , Edited by: Frost , J.D. 125 – 130 . Amsterdam : IOS Press .
   Google Scholar
• Lu , Y. and Wang , L. 2010b . “ Nanoscale modeling of the mechanical properties of asphalt and aggregate ” . In Pavement and materials: testing and modeling in multiple length scales , Edited by: Tarefder , R.A. , Kim , Y.R. , You , Z. and Wang , L. 43 – 53 . Reston, VA : American Society of Civil Engineers (ASCE) .
   Google Scholar
• Masson , J.F. and Lacasse , M.A. 2000 . “ A review of adhesion mechanisms at the crack sealant/asphalt concrete interface ” . In Proceedings of the third International RILEM Symposium on Durability of Building and Construction Sealants , Edited by: Wolf , A.T. 259 – 274 . Paris : RILEM .
   Google Scholar
• Masson , J.F. 2003 . Thermodynamics, phase diagrams, and stability of bitumen-polymer blends . Energy Fuels , 17 : 714 – 724 .
   Web of Science ®Google Scholar
• Mondello , M. and Grest , G.S. 1997 . Viscosity calculations of n-alkanes by equilibrium molecular dynamics . Journal of Chemical Physics , 106 : 9327 – 9336 .
   Web of Science ®Google Scholar
• Müller , E.A. and Gubbins , K.E. 2001 . Molecular-based equations of state for associating fluids: a review of SAFT and related approaches . Industrial and Engineering Chemistry Research , 40 : 2193 – 2211 .
   Web of Science ®Google Scholar
• Mullins , O.C. 2010 . The modified Yen model . Energy Fuels , 24 : 2179 – 2207 .
   Web of Science ®Google Scholar
• Mullins , O.C. and Sheu , E.Y. 1998 . Structures and dynamics of asphaltenes , New York : Plenum Press .
   Google Scholar
• Mullins , O.C. 2007 . Asphaltenes, heavy oils, and petroleomics , New York : Springer .
   Google Scholar
• Murgich , J. 2002 . Intermolecular forces in aggregates of asphaltenes and resins . Petroleum Science and Technology , 20 : 983 – 997 .
   Web of Science ®Google Scholar
• Murgich , J. 2003 . Molecular simulation and the aggregation of the heavy fractions in crude oils . Molecular Simulation , 29 : 451 – 461 .
   Web of Science ®Google Scholar
• Murgich , J. and Strausz , O.P. 2001 . Molecular mechanics of aggregates of asphaltenes and resins of the Athabasca oil . Petroleum Science and Technology , 19 : 231 – 243 .
   Web of Science ®Google Scholar
• Murgich , J. , Rodríguez , M, J. and Aray , Y. 1996 . Molecular recognition and molecular mechanics of micelles of some model asphaltenes and resins . Energy Fuels , 10 : 68 – 76 .
   Web of Science ®Google Scholar
• Murgich , J. 1998 . Interatomic interactions in the adsorption of asphaltenes and resins on kaolinite calculated by molecular dynamics . Energy Fuels , 12 : 339 – 343 .
   Web of Science ®Google Scholar
• Murgich , J. , Abanero , J.A. and Strausz , O.P. 1999 . Molecular recognition in aggregates formed by asphaltene and resin molecules from the Athabasca oil sand . Energy Fuels , 13 : 278 – 286 .
   Web of Science ®Google Scholar
• Murgich , J. 2001 . A molecular mechanics-density functional study of the adsorption of fragments of asphaltenes and resins on the (001) surface of Fe2O3 . Petroleum Science and Technology , 19 : 437 – 455 .
   Web of Science ®Google Scholar
• Murgich , J. 2002 . Molecular mechanics and microcalorimetric investigations of the effects of molecular water on the aggregation of asphaltenes in solutions . Langmuir , 18 : 9080 – 9086 .
   Web of Science ®Google Scholar
• Neurock , M. and Klein , M.T. 2000 . “ Monte Carlo simulation of asphaltene structure, reactivity and reaction pathways ” . In Asphalts and asphaltenes , Edited by: Yen , T.F. and Chilingarian , G.V. Vol. 40B , 59 – 101 . New York : Elsevier . (Developments in Petroleum Science Series)
   Google Scholar
• Neurock , M. 1990 . Monte Carlo simulation of complex reaction systems: molecular structure and reactivity in modeling heavy oils . Chemical Engineering Science , 45 : 2083 – 2088 .
   Web of Science ®Google Scholar
• Neurock , M. 1994 . Molecular representation of complex hydrocarbon feedstocks through efficient characterization and stochastic algorithms . Chemical Engineering Science , 49 : 4153 – 4177 .
   Google Scholar
• Ngai , K.L. 1999 . Alternative explanation of the difference between translational diffusion and rotational diffusion in supercooled liquids . Journal of Physical Chemistry B , 103 : 10684 – 10694 .
   Web of Science ®Google Scholar
• Ortega-Rodriguez , A. 2001 . Interaction energy in Maya-oil asphaltenes: a molecular mechanics study . Petroleum Science and Technology , 19 : 245 – 256 .
   Web of Science ®Google Scholar
• Ortega-Rodríguez , A. 2003 . Molecular view of the asphaltene aggregation behavior in asphaltene–resin mixtures . Energy Fuels , 17 : 1100 – 1108 .
   Web of Science ®Google Scholar
• Ortega-Rodriguez , A. 2004 . Stability and aggregation of asphaltenes in asphaltene–resin–solvent mixtures . Energy Fuels , 18 : 674 – 681 .
   Google Scholar
• Pacheco-Sánchez , J.H. , Zaragoza , I.P. and Martínez-Magadán , J.M. 2003 . Asphaltene aggregation under vacuum at different temperatures by molecular dynamics . Energy Fuels , 17 : 1346 – 1355 .
   Web of Science ®Google Scholar
• Pacheco-Sánchez , J.H. , Álvarez-Ramírez , F. and Martínez-Magadán , J.M. 2004a . Morphology of aggregated asphaltene structural models . Energy Fuels , 18 : 1676 – 1686 .
   Web of Science ®Google Scholar
• Pacheco-Sánchez , J.H. , Zaragoza , I.P. and Martínez-Magadán , J.M. 2004b . Preliminary study of the effect of pressure on asphaltene disassociation by molecular dynamics . Petroleum Science and Technology , 22 : 927 – 942 .
   Web of Science ®Google Scholar
• Parr , R.G. and Yang , W. 1989 . Density-functional theory of atoms and molecules , New York : Oxford University Press .
   Google Scholar
• Pauli , A.T. 2005 . Assessment of physical property prediction based on asphalt average molecular structures . Preprints American Chemical Society Division of Petroleum Chemistry , 50 : 255 – 259 .
   Google Scholar
• Petti , T.F. 1994 . CPU issues in the representation of the molecular structure of petroleum resid through characterization, reaction, and Monte Carlo modeling . Energy Fuels , 8 : 570 – 575 .
   Google Scholar
• Pina , A. , Mougin , P. and Béhar , E. 2006 . Characterisation of asphaltenes and modelling of flocculation: state of the art . Oil and Gas Science and Technology Revue IFP , 61 : 319 – 343 .
   Web of Science ®Google Scholar
• Quiñones-Cisneros , S.E. 2004 . Viscosity modeling and prediction of reservoir fluids: from natural gas to heavy oils . International Journal of Thermophysics , 25 : 1353 – 1366 .
   Web of Science ®Google Scholar
• Quiñones-Cisneros , S.E. , Andersen , S.I. and Creek , J. 2005 . Density and viscosity modeling and characterization of heavy oils . Energy Fuels , 19 : 1314 – 1318 .
   Web of Science ®Google Scholar
• Ren, W., et al., 2010. Molecular size characterization of heavy oil fractions in vacuum and solution by molecular dynamic simulation. Frontiers of Chemical Engineering in China, 4, 250–256
   Google Scholar
• Roberts , F.L. 1996 . Hot mix asphalt materials, mixture design, and construction , 2nd ed. , Lanham, MD : National Asphalt Pavement Association .
   Google Scholar
• Rogel , E. 1995 . Studies on asphaltene aggregation via computational chemistry . Colloids Surface A , 104 : 85 – 93 .
   Google Scholar
• Rogel , E. 1997 . Theoretical estimation of the solubility parameter distributions of asphaltenes, resins, and oils from crude oils and related materials . Energy Fuels , 11 : 920 – 925 .
   Web of Science ®Google Scholar
• Rogel , E. 2000 . Simulation of interactions in asphaltene aggregates . Energy Fuels , 14 : 566 – 574 .
   Web of Science ®Google Scholar
• Rogel , E. and Carbognani , L. 2003 . Density estimation of asphaltenes using molecular dynamics simulations . Energy Fuels , 17 : 378 – 386 .
   Web of Science ®Google Scholar
• Rogel , E. and León , O. 2001 . Study of the adsorption of alkyl-benzene-derived amphiphiles on an asphaltene surface using molecular dynamics simulations . Energy Fuels , 15 : 1077 – 1086 .
   Web of Science ®Google Scholar
• Ruiz-Morales , Y. 2002 . HOMO-LUMO gap as an index of molecular size and structure for polycyclic aromatic hydrocarbons (PAHs) and asphaltenes: a theoretical study. I . Journal of Physical Chemistry A , 106 : 11283 – 11308 .
   Web of Science ®Google Scholar
• Ruiz-Morales , Y. and Mullins , O.C. 2007 . Polycyclic aromatic hydrocarbons of asphaltenes analyzed by molecular orbital calculations with optical spectroscopy . Energy Fuels , 21 : 256 – 265 .
   Web of Science ®Google Scholar
• Ruiz-Morales , Y. and Mullins , O.C. 2009 . Measured and simulated electronic absorption and emission spectra of asphaltenes . Energy Fuels , 23 : 1169 – 1177 .
   Web of Science ®Google Scholar
• Ruiz-Morales , Y. , Wu , X. and Mullins , O.C. 2007 . Electronic absorption edge of crude oils and asphaltenes analyzed by molecular orbital calculations with optical spectroscopy . Energy Fuels , 21 : 944 – 952 .
   Google Scholar
• Schmets , A.J.M. 2009 . “ First-principles investigation of the multiple phases in bituminous materials: the case of asphaltene stacking ” . In Advanced testing and characterisation of bituminous materials , Edited by: Loizos , A. , Partl , M.N. , Scarpas , T. and Al-Qadi , I. Vol. 1 , 143 – 150 . Leiden, NL : CRC Press .
   Google Scholar
• Sheremata , J.M. 2004 . Quantitative molecular representation and sequential optimization of Athabasca asphaltenes . Energy Fuels , 18 : 1377 – 1384 .
   Web of Science ®Google Scholar
• Sheu , E.Y. 1998 . “ Self association of asphaltenes: structure and molecular packing ” . In Structures and dynamics of asphaltenes , Edited by: Mullins , O.C. and Sheu , E.Y. 115 – 144 . New York : Plenum Press .
   Google Scholar
• Speight , J.G. 1999 . The chemistry and technology of petroleum , New York : Marcel Dekker .
   Google Scholar
• Speight , J.G. and Moschopedis , S.E. 1979 . Some observation on the molecular nature of petroleum asphaltenes . Preprints American Chemical Society Division of Petroleum Chemistry , 24 : 910 – 923 .
   Google Scholar
• Storm , D.A. 1994a . Molecular representations of Ratawi and Alaska North slope asphaltenes based on liquid- and solid-state NMR . Energy Fuels , 8 : 561 – 566 .
   Web of Science ®Google Scholar
• Storm , D.A. 1994b . A comparison of the macrostructure of Ratawi asphaltenes in toluene and vacuum residue . Energy Fuels , 8 : 567 – 569 .
   Web of Science ®Google Scholar
• Stoyanov , S.R. , Gusarov , S. and Kovalenko , A. 2008a . Modelling of bitumen fragment adsorption on Cu+ and Ag+ exchanged zeolite nanoparticles . Molecular Simulation , 34 : 943 – 951 .
   Web of Science ®Google Scholar
• Stoyanov , S.R. , Gusarov , S. and Kovalenko , A. 2008b . Multiscale modelling of asphaltene disaggregation . Molecular Simulation , 34 : 953 – 960 .
   Web of Science ®Google Scholar
• Strausz , O.P. , Mojelsky , T.W. and Lown , E.M. 1992 . The molecular structure of asphaltene: an unfolding story . Fuel , 71 : 1355 – 1363 .
   Web of Science ®Google Scholar
• Takanohashi , T. 2003a . Molecular dynamics simulation of the heat-induced relaxation of asphaltene aggregates . Energy Fuels , 17 : 135 – 139 .
   Web of Science ®Google Scholar
• Takanohashi , T. , Sato , S. and Tanaka , R. 2003b . Molecular dynamics simulation of structural relaxation of asphaltene aggregates . Petroleum Science and Technology , 21 : 491 – 505 .
   Web of Science ®Google Scholar
• Takanohashi , T. , Sato , S. and Tanaka , R. 2004 . Structural relaxation behaviors of three different asphaltenes using MD calculations . Petroleum Science and Technology , 22 : 901 – 914 .
   Web of Science ®Google Scholar
• Tarefder , R.A. and Arisa , I.R. 2010 . “ Molecular dynamic simulation of oxidative aging in asphaltene ” . In Pavement and materials: testing and modeling in multiple length scales , Edited by: Tarefder , R.A. , Kim , Y.R. , You , Z. and Wang , L. 16 – 30 . Reston, VA : American Society of Civil Engineers (ASCE) .
   Google Scholar
• Ting , P.D. , Hirasaki , G.J. and Chapman , W.G. 2003 . Modeling of asphaltene phase behavior with the SAFT equation of state . Petroleum Science and Technology , 21 : 641 – 661 .
   Google Scholar
• Trauth , D.M. 1994 . Representation of the molecular structure of petroleum resid through characterization and Monte Carlo modeling . Energy Fuels , 8 : 576 – 580 .
   Google Scholar
• Vargas , F.M. 2009a . Development of a general method for modeling asphaltene stability . Energy Fuels , 23 : 1147 – 1154 .
   Web of Science ®Google Scholar
• Vargas , F.M. 2009b . Modeling asphaltene phase behavior in crude oil systems using the perturbed chain form of the statistical associating fluid theory (PC-SAFT) equation of state . Energy Fuels , 23 : 1140 – 1146 .
   Google Scholar
• Victorov , A.I. and Firoozabadi , A. 1996 . Thermodynamic micellization model of asphaltene precipitation from petroleum fluids . AIChE Journal , 42 : 1753 – 1764 .
   Web of Science ®Google Scholar
• Victorov , A.I. and Smirnova , N.A. 1999 . Description of asphaltene polydispersity and precipitation by means of thermodynamic model of self-assembly . Fluid Phase Equilibria , 158–160 : 471 – 480 .
   Web of Science ®Google Scholar
• Wang , L. and Lu , Y. 2009 . “ Atomistic investigation into the chemo-mechanics properties of bitumen–rock interface ” . In Chemomechanics of bituminous materials , Edited by: Kringos , N. 65 – 68 . Delft, the Netherlands : Group of Mechanics of Infrastructure Materials . (Proceedings of the International Workshop on the Chemomechanics of Bituminous Materials)
   Google Scholar
• Wiehe , I.A. and Liang , K.S. 1996 . Asphaltenes, resins, and other petroleum macromolecules . Fluid Phase Equilibria , 117 : 201 – 210 .
   Web of Science ®Google Scholar
• Wu , J. , Prausnitz , J.M. and Firoozabadi , A. 1998 . Molecular-thermodynamic framework for asphaltene-oil equilibria . AIChE Journal , 44 : 1188 – 1199 .
   Web of Science ®Google Scholar
• Wu , J. , Prausnitz , J.M. and Firoozabadi , A. 2000 . Molecular thermodynamics of asphaltene precipitation in reservoir fluids . AIChE Journal , 46 : 197 – 209 .
   Web of Science ®Google Scholar
• Yen , T.F. 1972 . Present status of structure of petroleum heavy ends and its significance to various technical applications . Preprints American Chemical Society Division of Petroleum Chemistry , 17 : F102 – F114 .
   Google Scholar
• Yen , T.F. , Erdman , J.G. and Pollack , S.S. 1961 . Investigation of the structure of petroleum asphaltenes by X-ray diffraction . Analytical Chemistry , 33 : 1587 – 1594 .
   Web of Science ®Google Scholar
• Zajac , G.W. , Sethi , N.K. and Joseph , J.T. 1994 . Molecular imaging of petroleum asphaltenes by scanning-tunnelling microscopy: verification of structure from 13C and proton nuclear magnetic resonance data . Scanning Microscopy , 8 : 463 – 470 .
   Google Scholar
• Zhang , L. and Greenfield , M.L. 2007a . Analyzing properties of model asphalts using molecular simulation . Energy Fuels , 21 : 1712 – 1716 .
   Web of Science ®Google Scholar
• Zhang , L. and Greenfield , M.L. 2007b . Molecular orientation in model asphalts using molecular simulation . Energy Fuels , 21 : 1102 – 1111 .
   Web of Science ®Google Scholar
• Zhang , L. and Greenfield , M.L. 2007c . Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation . Journal of Chemical Physics , 127 : 194502
   PubMed Web of Science ®Google Scholar
• Zhang , L. and Greenfield , M.L. 2008 . Effects of polymer modification on properties and microstructure of model asphalt systems . Energy Fuels , 22 : 3363 – 3375 .
   Web of Science ®Google Scholar
• Zhang , L.Q. and Greenfield , M.L. 2010 . Rotational relaxation times of individual compounds within simulations of molecular asphalt models . Journal of Chemical Physics , 132 : 184502
   Web of Science ®Google Scholar
• Zhang , S.F. 2010 . Aggregate structure in heavy crude oil: using a dissipative particle dynamics based mesoscale platform . Energy Fuels , 24 : 4312 – 4326 .
   Web of Science ®Google Scholar