This project is mainly about molecular dynamic simulation of asphalt binder and asphalt aggregate interface properties. Codes within this project were firstly divided by softwares. Since most of present simulations were conducted by Lammps, details about lammps codes ware mainly listed in this README.md. Those about Material Studio Script will be added in the future while it is necessary, and most importantly, the author get a vacant period.
Considering the simulation models and methods, lammps codes were roughly sorted into following parts. Details will be added in the future.
- Modeling of asphalt and aggregate
- Dynamic relaxation of simulation models
- Pull-off simulation of asphalt/aggregate interface
- AFM/Nanoindentation simulation
- Asphalt model was firstly generated with forcefield added by a commercial software Material Studio
- Export asphalt model to Insight form
- Transfer Insight form to lammps data with msi2lmp or EMC Insight2lammps.pl package
- Further edition might be needed
As far as I know, there are two ways to model quartz. The Lammps method and "Lammps + MS" method. The latter is similar to that of asphalt modeling. The Lammps method can be seen in file modeling_quartz.in. Key steps are listed in the following:
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Modeling atomic style quartz by modeling_quartz.in
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Transfer atomic style to full style with VMD if it is necessary. Following codes might be useful in VMD.
$ topo readlammpsdata filename.data ##read your lammps data
$ set a [atomselect top all] ## part selection and name it a
$ topo writelammpsdata full export-file-name.data -sel $a ## export your selection by full style -
Edit export-file-name.data (change pair-style and some parameters et al)
It should be noticed that quartz modeling method with lammps in modeling_quartz.in negelected the bond and charge distribution information of quartz model. Further boost is needed if you are gonna to do researches on quartz simulation.
Asphalt-aggregate interface model is some kind of assembly of asphalt and aggregate components.Details can be found in modeling asp-agg interface.in
