KEYWORDS

Dynamic Modelling

ULTRA-ACCELERATED QUANTUM CHEMICAL MOLECULAR DYNAMICS FOR TRIBOLOGICAL APPLICATIONS

The design of tribological systems has provided a variety of challenges in theoretical and computational chemistry. In collaboration with experimental experts we have developed many tribological simulators. The Ultra-Acceleretaed Quantum Chemical Molecular Dynamics(UAQCMD) is very useful for tribological simulations because the UA-QCMD method can perform quantum chemical molecular dynamics calculations around 10,000,000 times faster than a conventional first principles molecular dynamics. In the present symposium we describe methods, accuracy, and performances for the applications to tribology and lubricant rheology.

AUTHORS

Akira Miyamoto, Patrick Bonnaud, Ryuji Miura, Ai Suzuki, Naoto Miyamoto, Nozomu Hatakeyma, Sumio Kozawa, and Mark C. Williams, Tohoku University, Sendai, Miyagi, Japan