Published November 17, 2021
| Version v1
Dataset
Open
Data for "Mechanochemistry of Phosphate Esters Confined between Sliding Iron Surfaces"
Authors/Creators
- 1. Imperial College London
- 2. Afton Chemical Corporation
Description
Data from nonequilibrium Molecular Dynamics simulation of tri(n-butyl)phosphate confinid between sliding iron surfaces at 400K and 2GPa conditions, from Mechanochemistry of Phosphate Esters Confined between Sliding Iron Surfaces (10.21203/rs.3.rs-608818). Other conditions, and simulations of tri(s-butyl)phosphate simulations, are available on request.
The data contains the reaxff bonding information from reaxff (bonds_*.txt), the trajectories (dump_*.lammpstrj) and the vertical and horizontal forces on the wall (fc_ave.dump), from which the shear and friction are calculated.
Files
400K-2GPa-10ms-48xTNBP-2xFe.zip
Files
(319.7 MB)
| Name | Size | Download all |
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md5:0894c90a632bd5b61615c9da00b174b5
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319.7 MB | Preview Download |
Additional details
Funding
- UK Research and Innovation
- Tier 2 Hub in Materials and Molecular Modelling EP/P020194/1
- UK Research and Innovation
- A MULTIDISCIPLINARY PLATFORM FOR FUTURE TRIBOLOGICAL MODELLING EP/N025954/1
- UK Research and Innovation
- Mechanochemistry in Lubrication EP/P030211/1
- UK Research and Innovation
- EPSRC Centre for Doctoral Training in Theory and Simulation of Materials EP/L015579/1
- UK Research and Innovation
- The Materials and Molecular Modelling Hub EP/T022213/1