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Molecular Dynamic Simulation of the Aspahltene and Trichloroethylene (TCE) molecules system

Mansi Lu
Department of Civil and Environmental Engineering, University of Tennessee

The objective of this project is to conduct the molecular dynamic simulation of the two component system using the LAMMPS.

The chemical structure of asphaltene and solvent Trichloroethylene (TCE) was generated and optimized using the Gaussianview/g09 software on the newton high performance computer. The fortran code can only apply to the system with single types of molecule, in this project the fortran code was altered to generate the reasonable system configuration file which contains the atoms position, atoms numbers, bonds, angles, diherals information. The molecular dynamic simulation was conducted successfully, the thermodynamic properties and the trajectory file was obtained. The fortran code is beneficial for the further study of the 3 or more component system simulation. And the unwrapped trajectory file will be used to obtain the mean square displacement and diffusion coefficient of the molecules, which can better explain the solubility of different solvent. 1

Interactive Structure


Color Legend:

  • reddish brown = interstitial
  • tan = vacancy



posted: April 2016.
updated: April 2016.