Ab Initio Modeling Of Friction Reducing Agents Shows Quantum Mechanical Interactions Can Have Macroscopic Manifestation

  title={Ab Initio Modeling Of Friction Reducing Agents Shows Quantum Mechanical Interactions Can Have Macroscopic Manifestation},
  author={J. D. Hern'andez Vel'azquez and J. Barroso Flores and Armando Gama Goicochea},
Two of the most commonly encountered friction reducing agents used in plastic sheet production are the amides known as erucamide and behenamide, which despite being almost identical chemically, lead to markedly different values of the friction coefficient. To understand the origin of this contrasting behavior, in this work we model brushes made of these two types of linear chain molecules using quantum mechanical numerical simulations under the Density Functional Theory at the B97D/6-31G(d,p… 
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Abstract Brushes made up of mixtures of polymers are modeled using mesoscale simulations under shear and the viscosity and the friction coefficient are obtained as functions of the chains’ grafting
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