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International Journal of Pavement Engineering Volume 12, 2011 - Issue 4: Advances in the modelling of bituminous materials at multiple length scales
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Original Articles

Molecular modelling and simulation of asphaltenes and bituminous materials

Michael L. Greenfield Department of Chemical Engineering, University of Rhode Island, Kingston, RI, 02881, USACorrespondence[email protected]
Pages 325-341 | Received 21 Mar 2011, Accepted 22 Mar 2011, Published online: 13 Jun 2011

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Jielin Pan & Rafiqul A. Tarefder. (2016) Investigation of asphalt aging behaviour due to oxidation using molecular dynamics simulation. Molecular Simulation 42:8, pages 667-678.
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Justas Bražiūnas. (2015) Investigation into technological parameters of bitumen batching in an asphalt mixing plant. Journal of Civil Engineering and Management 21:7, pages 958-965.
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Justas Bražiūnas, Henrikas Sivilevičius & Romualdas Virbickas. (2013) Dependences of SMA mixture and its bituminous binder properties on bitumen batching system, mixing time and temperature on asphalt mixing plant. Journal of Civil Engineering and Management 19:6, pages 862-872.
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Eli I. Assaf, Xueyan Liu, Peng Lin, Sandra Erkens, Sayeda Nahar & Liz I.S. Mensink. (2023) Studying the impact of phase behavior in the morphology of molecular dynamics models of bitumen. Materials & Design 230, pages 111943.
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Yongchun Cheng, Haitao Wang, Liding Li & Jiaxiang Liang. (2023) A Multi-scale Study of SBS Modified Asphalt-Aggregate Adhesion Under Moisture Damage. Arabian Journal for Science and Engineering.
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Sainan Xie, Junyan Yi, Han Zhao, Decheng Feng & Zhaoyuan Sun. (2021) Micromorphology and Micromechanical Properties Evolution of Bitumen and Bitumen Fractions Using Atomic Force Microscopy Considering Temperature Effect. Energy & Fuels 35:21, pages 17434-17445.
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Heyang Ding, Hainian Wang, Xin Qu, Aikaterini Varveri, Junfeng Gao & Zhanping You. (2021) Towards an understanding of diffusion mechanism of bio-rejuvenators in aged asphalt binder through molecular dynamics simulation. Journal of Cleaner Production 299, pages 126927.
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Zhao DuXingyi ZhuFeng LiSiqi ZhouZiwei Dai. (2021) Failure of the Asphalt–Aggregate Interface under Tensile Stress: Insight from Molecular Dynamics. Journal of Materials in Civil Engineering 33:3.
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Angelo Lucia & Arthur S. GowIIIIII. (2019) A cubic equation of state for compounds with no critical point: Application to asphaltenes. Chemical Engineering Research and Design 151, pages 252-260.
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Jason C. Law, Thomas F. Headen, Guadalupe Jiménez-Serratos, Edo S. Boek, Juan Murgich & Erich A. Müller. (2019) Catalogue of Plausible Molecular Models for the Molecular Dynamics of Asphaltenes and Resins Obtained from Quantitative Molecular Representation. Energy & Fuels 33:10, pages 9779-9795.
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Jiang Wang, Mohit A. Gayatri & Andrew L. Ferguson. (2017) Mesoscale Simulation and Machine Learning of Asphaltene Aggregation Phase Behavior and Molecular Assembly Landscapes. The Journal of Physical Chemistry B 121:18, pages 4923-4944.
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T. F. HeadenE. S. BoekG. JacksonT. S. TottonE. A. Müller. (2017) Simulation of Asphaltene Aggregation through Molecular Dynamics: Insights and Limitations. Energy & Fuels 31:2, pages 1108-1125.
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Naresh K. Jena, Åsa Laurell Lyne, N. Arul Murugan, Hans Ågren & Björn Birgisson. (2016) Atomic level simulations of the interaction of asphaltene with quartz surfaces: role of chemical modifications and aqueous environment. Materials and Structures 50:1.
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Shuang-Mei Xin, Qing-Kun Liu, Kai Wang, Yi Chen, Pei-Qing Yuan, Zhen-Min Cheng & Wei-Kang Yuan. (2016) Solvation of asphaltenes in supercritical water: A molecular dynamics study. Chemical Engineering Science 146, pages 115-125.
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Jeramie J. Adams, John F. Schabron, Joseph F. RovaniJr.Jr., Frans G. A. van den Berg & Carl Mesters. (2015) Asphaltene Adsorption from Hydroconverted Bottoms. Energy & Fuels 30:1, pages 570-583.
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Rafiqul A. Tarefder, Jielin Pan & Mohammad I. Hossain. 2016. Handbook of Research on Advanced Computational Techniques for Simulation-Based Engineering. Handbook of Research on Advanced Computational Techniques for Simulation-Based Engineering 334 363 .
Jielin Pan, Rafiqul A. Tarefder & Mohammad I. Hossain. (2016) Study of Moisture Impact on Asphalt Before and After Oxidation Using Molecular Dynamics Simulations. Transportation Research Record: Journal of the Transportation Research Board 2574:1, pages 38-47.
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Claire A. Lemarchand & Jesper S. Hansen. (2015) Simple Statistical Model for Branched Aggregates: Application to Cooee Bitumen. The Journal of Physical Chemistry B 119:44, pages 14323-14331.
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Esther Forte & Spencer E. Taylor. (2015) Thermodynamic modelling of asphaltene precipitation and related phenomena. Advances in Colloid and Interface Science 217, pages 1-12.
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Peng Wang, Ze-jiao Dong, Yi-qiu Tan & Zhi-yang Liu. (2015) Investigating the Interactions of the Saturate, Aromatic, Resin, and Asphaltene Four Fractions in Asphalt Binders by Molecular Simulations. Energy & Fuels 29:1, pages 112-121.
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Mohammad Masoori & Michael L. Greenfield. (2014) Frequency analysis of stress relaxation dynamics in model asphalts. The Journal of Chemical Physics 141:12.
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Derek D. Li & Michael L. Greenfield. (2014) Viscosity, relaxation time, and dynamics within a model asphalt of larger molecules. The Journal of Chemical Physics 140:3.
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Derek D. Li & Michael L. Greenfield. (2014) Chemical compositions of improved model asphalt systems for molecular simulations. Fuel 115, pages 347-356.
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Jeffery PerkinsEssex EdwardsGreg DyckNoham Weinberg. (2013) A model study of topological trends in random sets of asphaltene hydrocarbons. Canadian Journal of Chemistry 91:12, pages 1186-1192.
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Yohei Mikami, Yunfeng Liang, Toshifumi Matsuoka & Edo S. Boek. (2013) Molecular Dynamics Simulations of Asphaltenes at the Oil–Water Interface: From Nanoaggregation to Thin-Film Formation. Energy & Fuels 27:4, pages 1838-1845.
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Justas Bražiūnas. 2013. Asfalto maišytuvo bitumo dozavimo sistemos technologinių parametrų tyrimas. Asfalto maišytuvo bitumo dozavimo sistemos technologinių parametrų tyrimas.
Shyam Badu, Ian S. O. Pimienta, Anita M. Orendt, Ronald J. Pugmire & Julio C. Facelli. (2012) Modeling of Asphaltenes: Assessment of Sensitivity of 13 C Solid State NMR to Molecular Structure . Energy & Fuels 26:4, pages 2161-2167.
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