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Title:

Molecular Dynamics Simulation to Investigate Variation Pattern of Asphalt Molecules Agglomeration

Accession Number:

01506439

Record Type:

Component

Availability:

Transportation Research Board Business Office

500 Fifth Street, NW
Washington, DC 20001 United States

Abstract:

In order to study the chemical structure characteristics of asphalt, asphalt was divided into asphaltene, resin and maltene based on solubility parameters and polarity. Three types of asphalt models were established to represent each component of asphalt using one kind of typical asphalt molecule, and the agglomeration variation pattern of asphalt molecules was analyzed by means of molecular dynamics method. The results showed that asphaltene layer accumulation structure could be formed due to stacking interactions of π-π aromatic. But the aliphatic chain of asphaltene would enlarge the torsion angle between aromatic rings and weaken this effect. Asphaltenes and resins would agglomerate together due to stacking interactions of π-π aromatic and disperse into maltenes, and the stability of agglomerated structure would be affected by asphaltene molecular structure and temperature. As the temperature or the length of asphaltene molecular aliphatic chain increased, the agglomerated structure between asphaltene and resin would be destroyed.

Supplemental Notes:

This paper was sponsored by TRB committee AFK20 Characteristics of Asphalt Materials. Alternate title: Molecular Dynamics Simulation to Investigate Variation Pattern of Asphalt Molecule Agglomeration.

Monograph Accession #:

01503729

Report/Paper Numbers:

14-1597

Language:

English

Corporate Authors:

Transportation Research Board

500 Fifth Street, NW
Washington, DC 20001 United States

Authors:

Tang, Boming
Ding, Yongjie
Cao, Xuejuan
Zhu, Hongzhou

Pagination:

15p

Publication Date:

2014

Conference:

Transportation Research Board 93rd Annual Meeting

Location: Washington DC
Date: 2014-1-12 to 2014-1-16
Sponsors: Transportation Research Board

Media Type:

Digital/other

Features:

Figures; References; Tables

Uncontrolled Terms:

Agglomeration; Maltenes; Molecular dynamics

Subject Areas:

Highways; Materials; Pavements; I31: Bituminous Binders and Materials

Source Data:

Transportation Research Board Annual Meeting 2014 Paper #14-1597

Files:

TRIS, TRB, ATRI

Created Date:

Jan 27 2014 2:35PM