DFT – Modeling of the Reaction of a Polysulfur Extreme-Pressure Lubricant Additive on Iron Surface
Source abstract
Abstract
Sulfur-containing molecules are used as extreme pressure additive for low-alloy steel surfaces. These molecules react with ferrous surfaces and form FeSx compounds which strength the surface and reduce scuffing. The stable conformation and the chemical stability and reactivity of an alkyl sulfur molecule (DTDP) with oxygen and an iron surface are here predicted by DFT model. The effect of the conformation of the molecule respective to the surface acts on the surface reactivity.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Tribology and Wear Analysis · Synthesis and properties of polymers · Molecular Junctions and Nanostructures
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References (8)
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