Abstract:<p>Phosphate esters
have a wide range of industrial applications, for example in tribology where
they are used as vapour phase lubricants and antiwear additives. To rationally
design phosphate esters with improved tribological performance, an atomic-level
understanding of their film formation mechanisms is required. One important
aspect is the thermal decomposition of phosphate esters on steel surfaces,
since this initiates film formation. In this study, ReaxFF molecular dynamics
simulations are used to … Show more
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