Hsien-Chie Cheng1, Chun-Hung Wu2, Yang-Lun Liu2, Wen-Hwa Chen2
The International Conference on Computational & Experimental Engineering and Sciences, Vol.11, No.3, pp. 65-66, 2009, DOI:10.3970/icces.2009.011.065
Abstract This study attempts to explore the thermal effect on the vibrational behaviors of single-walled carbon nanotube (SWCNT) using both a constant temperature molecular dynamics (MD) simulation that incorporates a Nosé-Hoover thermostat and a modified molecular structure mechanics (MMSM) model. The MD simulation is combined with a Nosé-Hoover thermostat, which controls the temperature of the system by an additional thermal reservoir. On the other hand, the MMSM model adopts equivalent beam elements and spring elements to simulate the bonding and non-bonding interactions between atoms, respectively, where the effect of temperatures can be also taken into account through Badger's rules.
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