title: Simple, fast, and accurate in silico estimations of contact angle, surface tension, and work of adhesion of water and oil nanodroplets on amorphous polypropylene surfaces.
abstract: In this work, two computational recipes based on atomistic molecular dynamics simulations are developed and compared to quickly and accurately quantify the interactions of amorphous polypropylene surface with water and oil. Fundamental quantities such as contact angle and surface tension are estimated in excellent agreement with the corresponding experimental values, wheras the comparable values of the work of adhesion obtained using both computational recipes confirm the internal consistency in the presented methodologies.
authors.affiliation: Molecular Simulation Engineering (MOSE) Laboratory, Department of Industrial Engineering and Information Technology (DI3), and §INSTM, Trieste Unit, University of Trieste , Via Valerio 10, 34127 Trieste, Italy.
authors.forename: Daniel Romero
authors.initials: DR
authors.lastname: Nieto
authors.forename: Francesca
authors.initials: F
authors.lastname: Santese
authors.forename: Radovan
authors.initials: R
authors.lastname: Toth
authors.forename: Paola
authors.initials: P
authors.lastname: Posocco
authors.forename: Sabrina
authors.initials: S
authors.lastname: Pricl
authors.forename: Maurizio
authors.initials: M
authors.lastname: Fermeglia