Theoretical investigation of solvation and inter-chain interactions for phosphate ester dispersants on tetragonal BaTiO3 (0 0 1) in non-aqueous solvents: An ab initio molecular dynamics simulation approach

Elucidation of polyethylene glycol adsorption at the solid–H2O(l) interfaces of anatase TiO2(101) using density functional theory and molecular dynamics simulations

“…5. 83 In this model, PEG-5* species are adsorbed on the top- and bottom-most surfaces of the TiO 2 (101) slab where the coverage of each side varies from 0.25 to 1.00 ML, and the vacuum gap of the slab is adjusted to optimize the inter-chain interaction. Therefore, it mimics the PEG/TiO 2 interfaces of two adjacent TiO 2 particles.…”