Molecular dynamics-based asphaltene and silicon dioxide interface energy evaluating method

Abstract

The invention relates to a molecular dynamics-based asphaltene and silicon dioxide interface energy evaluating method. The method comprises the steps of building a silicon dioxide supercell model by utilizing Materials Studio software, combining with an asphaltene polymer model to build an asphaltene / silicon dioxide interface model, calculating the interface energy after the system reaches balance by utilizing molecular dynamics and evaluating the adhesion between different aggregates and different asphalt interfaces through comparing the size of the interface energy. By means of the asphaltene and silicon dioxide interface energy obtained through the method disclosed in the invention, the adhesion between the aggregates and the asphalt interfaces can be reflected to a certain extent, the adhesion between the aggregates and the asphalts can further be evaluated, thereby providing help for the selection of asphalt pavement materials and reducing the pavement diseases such as wheel ruts, cracks, water damage and the like to a certain extent through the good adhesion.

Description

technical field

[0001] The invention belongs to the technical field of performance evaluation of road asphalt pavement materials, and in particular relates to a method for simulating the interface between asphaltene and silicon dioxide by using a molecular dynamics method, thereby calculating the interface energy. Background technique

[0002] The survey shows that the asphalt pavement of highways in my country that has been used for more than one year basically suffers from water damage to varying degrees, and other early diseases are also directly or indirectly related to water. From a microscopic point of view, water damage is attributed to the loss of cohesion of asphalt-aggregate, and the cohesion of asphalt-aggregate is closely related to the adhesion between asphalt and aggregate, and the quality of adhesion can be determined by The interface can be evaluated. Although scholars at home and abroad have used various methods to analyze the adhesion between asphalt and a...

Examples

Embodiment 2

[0049] In the present embodiment, draw C by MaterialStudio software in step (2) 64 h 52 S 2 The molecular structure is used as a repeating unit, and two repeating units are selected to sort out the geometry of the structure by consulting the standard bond length and bond angle. The set temperature is 271.15K, and the target density is 0.772g / cm 3 , and change the molecular size to be the same as the size of the silica supercell recorded in step (1), use the AmorphousCell module to build an asphaltene polymer model and use the Discover module to perform energy minimization. Step (4) sets the ensemble temperature to be the same as step (2), so that the asphaltene polymer / silicon dioxide interface model built in step (3) is in a regular ensemble, and the time for running molecular dynamics is set to 90 ps and The corresponding step size is 0.3fs. After the asphaltene polymer / silica interface model reaches equilibrium, the force field model is determined to be the molecular opti...

Embodiment 3

[0053] In the present embodiment, draw C by MaterialStudio software in step (2) 64 h 52 S 2 The molecular structure is taken as the repeating unit, and 4 repeating units are selected to sort out the geometry of the structure by consulting the standard bond length and bond angle. The set temperature is 275.15K, and the target density is 0.842g / cm 3 , and change the molecular size to be the same as the size of the silica supercell recorded in step (1), use the AmorphousCell module to build an asphaltene polymer model and use the Discover module to perform energy minimization. Step (4) sets the ensemble temperature to be the same as step (2), so that the asphaltene polymer / silicon dioxide interface model constructed in step (3) is in a regular ensemble, and the time for running molecular dynamics is set to 100 ps and The corresponding step size is 0.5fs. After the asphaltene polymer / silica interface model reaches equilibrium, the force field model is determined to be the molecu...

technical field

[0001] The invention belongs to the technical field of performance evaluation of road asphalt pavement materials, and in particular relates to a method for simulating the interface between asphaltene and silicon dioxide by using a molecular dynamics method, thereby calculating the interface energy. Background technique

[0002] The survey shows that the asphalt pavement of highways in my country that has been used for more than one year basically suffers from water damage to varying degrees, and other early diseases are also directly or indirectly related to water. From a microscopic point of view, water damage is attributed to the loss of cohesion of asphalt-aggregate, and the cohesion of asphalt-aggregate is closely related to the adhesion between asphalt and aggregate, and the quality of adhesion can be determined by The interface can be evaluated. Although scholars at home and abroad have used various methods to analyze the adhesion between asphalt and a...

Examples

Embodiment 2

[0049] In the present embodiment, draw C by MaterialStudio software in step (2) 64 h 52 S 2 The molecular structure is used as a repeating unit, and two repeating units are selected to sort out the geometry of the structure by consulting the standard bond length and bond angle. The set temperature is 271.15K, and the target density is 0.772g / cm 3 , and change the molecular size to be the same as the size of the silica supercell recorded in step (1), use the AmorphousCell module to build an asphaltene polymer model and use the Discover module to perform energy minimization. Step (4) sets the ensemble temperature to be the same as step (2), so that the asphaltene polymer / silicon dioxide interface model built in step (3) is in a regular ensemble, and the time for running molecular dynamics is set to 90 ps and The corresponding step size is 0.3fs. After the asphaltene polymer / silica interface model reaches equilibrium, the force field model is determined to be the molecular opti...

Embodiment 3

[0053] In the present embodiment, draw C by MaterialStudio software in step (2) 64 h 52 S 2 The molecular structure is taken as the repeating unit, and 4 repeating units are selected to sort out the geometry of the structure by consulting the standard bond length and bond angle. The set temperature is 275.15K, and the target density is 0.842g / cm 3 , and change the molecular size to be the same as the size of the silica supercell recorded in step (1), use the AmorphousCell module to build an asphaltene polymer model and use the Discover module to perform energy minimization. Step (4) sets the ensemble temperature to be the same as step (2), so that the asphaltene polymer / silicon dioxide interface model constructed in step (3) is in a regular ensemble, and the time for running molecular dynamics is set to 100 ps and The corresponding step size is 0.5fs. After the asphaltene polymer / silica interface model reaches equilibrium, the force field model is determined to be the molecu...

Images