Method for evaluating diffusion degree of regenerant in waste asphalt mixture

A technology of waste asphalt and diffusion degree, applied in the field of molecular dynamics simulation, can solve the problem that it is difficult to better characterize the diffusion status of regenerant

Inactive Publication Date: 2019-06-11
SOUTHEAST UNIV
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Problems solved by technology

[0005] In order to solve the problem that the current macroscopic experiment is difficult to characterize the diffusion status of regenerant in waste asphalt, the present invention establishes a three-dimensional molecular model based on molecular dynamics theory, and provides an evaluation of the diffusion degree of regenerant in waste asphalt mixture method

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  • Method for evaluating diffusion degree of regenerant in waste asphalt mixture
  • Method for evaluating diffusion degree of regenerant in waste asphalt mixture
  • Method for evaluating diffusion degree of regenerant in waste asphalt mixture

Examples

Experimental program
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Effect test

Embodiment 1

[0049] When T=383K, evaluate the diffusion degree of regenerant 1 in waste asphalt mixture. The specific implementation process is as follows:

[0050] 1) Draw the molecular structure of the regenerant in MS, and then use the Forcite function in the Modules module to optimize the molecular structure of the constructed three-dimensional structure, and determine the minimum energy conformation of the regenerant;

[0051] 2) Use twelve kinds of molecules to form the molecular structure of RAP, then add ketone and sulfoxide functional groups to characterize the aging, and then use the Forcite function in the Modules module to optimize the molecular structure of the constructed three-dimensional structure, and determine the conformation of the minimum energy of RAP;

[0052] 3) In the COMPASS2 force field, use the Amorphous cell function in the Modules module of the MS software to construct the confinement layer of the regenerative agent and RAP with the three-dimensional structure ...

Embodiment 2

[0057] When T=433K, evaluate the diffusion degree of the regenerant in the waste asphalt mixture, and the specific implementation process is the same as that in Example 1. The density distribution curve of regeneration agent 1 of the present invention at T=433K is as follows Figure 8 As shown, the density distribution curve of regeneration agent 1 of the present invention at T=433K is multiplied by t -0.5 Such as Figure 9 shown.

[0058] After calculation, when T=433K, the diffusion coefficient D of regenerant in RAP 0 =9.63×10 -6 cm 2 / s.

Embodiment 3

[0060] When T=533K, evaluate the diffusion degree of the regenerant in the waste asphalt mixture. The specific implementation process is the same as in Example 1. After calculation, when T=533K, the diffusion coefficient D of the regenerant in RAP 0 =4.56×10 -5 cm 2 / s.

[0061] In the above example, the diffusion coefficient of the regenerant in RAP is calculated by simulation software, so as to evaluate the diffusion degree of the regenerant in RAP from a microscopic molecular perspective. It can be seen that the higher the temperature, the greater the diffusion coefficient of the regenerant in RAP. At present, most of the methods for calculating the diffusion coefficient by using simulation software are to calculate the diffusion coefficient by obtaining the curve of root mean square displacement (MSD) and time, but this method is only applicable to some models. For the double layer of regenerant and RAP The model cannot use the root mean square displacement curve to find...

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Abstract

The invention discloses a method for evaluating diffusion degree of regenerant in waste asphalt mixture, based on molecular dynamics simulation. The method includes the steps: establishing a molecularmodel of regenerant and waste asphalt mixture based on the molecular dynamics theory and simulation calculation software MS (Materials Studio Software) and LAMMPS (Large-scale Atomic Massively Parallel Simulator), simulating the diffusion process of the regenerant in the waste asphalt mixture, and after recording the molecular motion trajectory, calculating the diffusion coefficient through the concentration distribution curve. The calculation of the diffusion coefficient is based on Fick law. The method for evaluating diffusion degree of regenerant in waste asphalt mixture solves the problemthat the current macroscopic experiment is difficult to preferably characterize the diffusion condition of the regenerant and the asphalt, solves the key problem in the asphalt mixture regeneration technology, and has a good application prospect.

Description

technical field [0001] The invention belongs to the technical field of molecular dynamics simulation, and in particular relates to a method for evaluating the diffusion degree of a regeneration agent in waste asphalt mixture. Background technique [0002] 80% of my country's highways use asphalt concrete pavement, and a considerable number of asphalt concrete pavements have reached the end of their service life and are facing large-scale maintenance and repair or even reconstruction. If the waste asphalt mixture is calculated at 4% asphalt content, 400,000 tons of asphalt can be saved for every 10 million tons of waste, which has huge economic value. Asphalt mixture recycling technology is to add a certain proportion of new aggregate, mineral powder and new asphalt to the waste and old asphalt mixture RAP (reclaimed asphalt pavement) after milling, and if necessary, add a regeneration agent to form a recycled asphalt mixture. material, and pave the road. Old asphalt paveme...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00
Inventor 朱湘林怡婧徐光霁
Owner SOUTHEAST UNIV
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