Thermal decomposition and desorption of PFPE Zdol on a DLC substrate using quartic bond interaction potential

Abstract

In heat assisted magnetic recording (HAMR) system, heating of the hard disk magnetic layer is carried out by applying laser rays during the movement of the read/write head over the carbon overcoat for the purpose of reading and writing on its magnetic layer.

ReaxFF Reactive Molecular Dynamics Simulations of Mechano-Chemical Decomposition of Perfluoropolyether Lubricants in Heat-Assisted Magnetic Recording

“…Molecular dynamics (MD) simulations have also been used to study properties of PFPE films. ,− Particularly, PFPE decomposition has been studied by reactive MD simulations. Compared with the density functional theory (DFT) and reactive coarse-grained MD, , reactive MD with ReaxFF − force fields is a cost-effective and accurate method providing atomistic-level details of dynamics of systems including chemical reactions, typically more than five orders of magnitude less costly than DFT calculations .…”

“…Molecular dynamics (MD) simulations have also been used to study properties of PFPE films. ,− Particularly, PFPE decomposition has been studied by reactive MD simulations. Compared with the density functional theory (DFT) and reactive coarse-grained MD, , reactive MD with ReaxFF − force fields is a cost-effective and accurate method providing atomistic-level details of dynamics of systems including chemical reactions, typically more than five orders of magnitude less costly than DFT calculations . Performing ReaxFF MD simulations, Lotfi et al studied the decomposition of polar PFPE D-4OH at elevated temperatures on diamond-like carbon (DLC) surfaces and in the presence of oxygen, water, and nanoparticles of SiO 2 , FeO­(OH), and Fe 2 O 3 .…”