TY - JOUR
T1 - Nonequilibrium Molecular Dynamics Studies of Heat Flow in One-Dimensional Systems
AU - Zhang, F.
AU - Isbister, D. J.
AU - Evans, D. J.
PY - 2001
Y1 - 2001
N2 - A nonequilibrium molecular dynamics (NEMD) heat flow algorithm is used to compute the heat conductivity of one-dimensional (1D) lattices. For the well-known Fermi-Pasta-Ulam (FPU) lattice, it is shown that for heat field strengths higher than a certain critical value, a stable solitary wave (soliton) can emerge spontaneously in molecular dynamics simulations. For lower field strengths the dynamics of the system are mostly chaotic; heat conductivity obtained via the NEMD algorithm increases monotonically with the size of the system. It is also demonstrated that the ID nonequilibrium system may reach different steady states depending on the initial conditions.
AB - A nonequilibrium molecular dynamics (NEMD) heat flow algorithm is used to compute the heat conductivity of one-dimensional (1D) lattices. For the well-known Fermi-Pasta-Ulam (FPU) lattice, it is shown that for heat field strengths higher than a certain critical value, a stable solitary wave (soliton) can emerge spontaneously in molecular dynamics simulations. For lower field strengths the dynamics of the system are mostly chaotic; heat conductivity obtained via the NEMD algorithm increases monotonically with the size of the system. It is also demonstrated that the ID nonequilibrium system may reach different steady states depending on the initial conditions.
KW - Molecular simulation
KW - Nonequilibrium system
KW - Solitary wave
KW - Statistical mechanics
KW - Thermal conductivity
UR - http://www.scopus.com/inward/record.url?scp=0041780653&partnerID=8YFLogxK
U2 - 10.1023/A:1006711820344
DO - 10.1023/A:1006711820344
M3 - Article
SN - 0195-928X
VL - 22
SP - 135
EP - 147
JO - International Journal of Thermophysics
JF - International Journal of Thermophysics
IS - 1
ER -