Dataset for "Adsorption of PP/PE, PEO and PPO chains on Ti3C2O2 MXene: DFT calculations and molecular dynamics simulations"
Description
This dataset contains the computational data supporting a DFT, CI-NEB, and Orb-v3 uMLIP molecular dynamics study of PP/PE, PEO, and PPO chains adsorbed on Ti3C2O2 MXene. It includes adsorption and structural data, electronic-structure and Bader charge analyses, lateral sliding energy profiles, DFT vs Orb-v3 benchmarking results, and molecular dynamics quantities describing polymer surface mobility and conformational behavior at 300 K. It also includes all scripts used for post-processing and a dataset containing all consolidated results.
Files
Steps to reproduce
1. Build the Ti3C2O2 MXene/polymer adsorption systems using the structural models described in the associated manuscript, considering PP/PE copolymers and PEO/PPO chains under periodic boundary conditions; 2. Perform DFT geometry optimizations with Quantum ESPRESSO using the PBE exchange-correlation functional, Grimme-D3 dispersion correction, PAW pseudopotentials, and the convergence parameters reported in the manuscript. Calculate adsorption energies, equilibrium adsorption distances, electronic density of states, and Bader charge distributions from the optimized structures; 3. Starting from the optimized adsorption geometries, perform CI-NEB calculations for a 2.0 Å lateral displacement of the polymer chain to obtain the minimum-energy pathway and sliding energy barriers between surface sites; 4. Use the DFT-relaxed structures as input for Orb-v3 calculations through the Atomic Simulation Environment (ASE). Optimize the structures and compare adsorption and structural quantities against the DFT reference data; 5. Run Orb-v3 molecular dynamics simulations in the canonical ensemble at 300 K using a Langevin thermostat and a 0.5 fs time step; 6. Post-process the MD trajectories by tracking the polymer center of mass and adsorption distance; 7. Calculate the time-averaged mean-square displacement (TAMSD), trajectory velocities, adsorption-distance distributions, conformational quantities, and anomalous diffusion exponents as described in the manuscript; 8. Use the provided processed data and plotting scripts to reproduce the figures and tables reported in the article.