Numerical distortion and effects of thermostat in molecular dynamics simulations of single-walled carbon nanotubes

Chinese Physics B

Volumn 17, Issue 11, 2008, Pages 4253-4259

  Li, Rui ^a   Hu, Yuan Zhong ^a   Wang Hui, ^a   Zhang Yu Jun, ^b  

^a TSINGHUA UNIVERSITY   (China)

^b BAOSHAN IRON AND STEEL CO LTD   (China)

Author keywords

Molecular dynamics simulation; Numerical distortions; Single walled carbon nanotube (SWCNT); Thermostat

Indexed keywords

BOUNDARY CONDITIONS; DYNAMICS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; RANDOM ERRORS; SINGLE-WALLED CARBON NANOTUBES (SWCN); THERMOSTATS;

ATOMIC INTERACTIONS; CUMULATIVE ERRORS; LANGEVIN; LENGTH-TO-DIAMETER RATIOS; MD SIMULATIONS; MOLECULAR DYNAMICS SIMULATION; NANOTUBE CONFIGURATIONS; NUMERICAL DISTORTIONS; PERIODIC BOUNDARY CONDITIONS; REACTIVE EMPIRICAL BOND ORDER POTENTIALS; SMALL DIAMETERS;

CARBON NANOTUBES;

EID: 62649097269     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/17/11/049     Document Type: Article

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