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O: Fachverband Oberflächenphysik
O 40: Organic Molecules on Inorganic Substrates III: Electronic, Optical and other Properties
O 40.1: Vortrag
Dienstag, 17. März 2020, 10:30–10:45, REC C 213
Reaction dynamics simulation of an interface between Trecresyl phosphate and Iron oxide by a hybrid quantum and classical method — •Naoki Uemura1, Yosuke Harada2, 3, and Shuji Ogata1 — 1Nagoya Institute of Technology, Nagoya, Japan — 2Idemitsu Kosan Co. Ltd., Chiba, Japan — 3ADMAT, Ibaraki, Japan
The understanding of reaction mechanics at the heterogeneous interface, e.g. organic-inorganic interfaces, is of fundamental importance for physics and industries. Trecresyl phosphate molecule (TCP) has been widely used for various industrial applications such as anti-wear additives. However the detailed mechanism of decomposition of TCP on metal and metal oxide under high pressure and high temperature has still been discussed [1, 2]. Our large-scale molecular dynamics simulations by the hybrid quantum and classical method based on DFT [3] indicated breaking P-O bonds of TCP near the surface.
This work was funded by New Energy and Industrial Technology Development Organization of Japan (NEDO) Grant (P16010).
[1] E. Osei-Agyemang et al., Tribol. Lett. 66, 48 (2018).
[2] B. Guan et al., Lubr. Sci. 28, 257 (2016).
[3] N. Ohba et al., Comp. Phys. Comm. 183, 1664 (2012).