Keywords

Detergents, Dynamic Modeling, Automotive, Computational Chemistry

Experiment-Integrated Multi-Scale Multi-Physics Computational Chemistry Modeling of Overbased Detergent Micelle in Lubricants

Experiment-integrated multi-scale, multi-physics computational chemistry methods based on the ultra-accelerated quantum chemical molecular dynamics have been developed and applied to numerous industrial problems. In the present study, we applied them to model the micellar structure of overbased sulfonate detergents, which are used in Lubrizol’s manual transmission fluids to control friction and minimize wear in brass and molybdenum synchronizers. The grand canonical Monte Carlo simulator MONTA was used to determine the number of surfactant molecules adsorbed to a calcium carbonate core. Also, by using the molecular dynamics simulator NEW-RYUDO, the surfactant shell was found to have a radius of ~1nm, which is consistent with neutron scattering data on commercial overbased sulfonate detergents. This detergent model will be incorporated in further computational simulations to enhance our understanding of how overbased detergents moderate friction and control wear in sliding contacts.

Authors and Company/Institution

Nozomu Hatakeyama, Yukiko Obara, Emi Sato and Akira Miyamoto, New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan
Nina De Britto, Tomoya Higuchi, Keita Ishizaki and Shuichi Kawatari, Lubrizol Japan Limited, Taketoyocho, Japan 
Monica Ford, Christopher Friend, Michael Huston, Chris McFadden, James Schwind and Elisa Seddon, Lubrizol Corporation, Wickliffe, OH
Gary Walker, Lubrizol Limited, Hazelwood, United Kingdom