A Molecular Simulation Study of How Entrainment of Oil Molecules in Adsorbed Corrosion Inhibitors improves Film Properties

Published: 30 June 2019| Version 2 | DOI: 10.17632/3x6xm4tdm3.2
Contributors:
sumit sharma,
Xueying Ko

Description

LAMMPS data and input files needed for running simulations.

Files

Steps to reproduce

1. Files with "in" are LAMMPS input files. The name of the files tell us which simulation the files belong to. For example, in.surfact800_oil10 is an input file for a simulation that has 800 molecules (400 inhibitor + 400 oil with 10 bead long). 2. Files with "data" are initial configuration files for LAMMPS. Input scripts read these data files to start simulations. 3. File "s800_pure_sig1.dat" is the processed output of simulation with 800 inhibitor molecules with sigma = 1 and no oil molecules. The 1st column is simulation time-step, the 2nd column is number of molecules adsorbed with polar groups towards surface, 3rd column is total number of molecules adsorbed. Data in other columns was not used in the manuscript, but can be explained upon request. 4. We have not provided raw coodinate files as they are many GBs in size. These cfiles can be provided upon request.

Institutions

Ohio University

Categories

Molecular Simulation

License