TY - JOUR
T1 - Phase diagram of Lennard-Jones fluid confined in slit pores
AU - Kaneko, Toshihiro
AU - Mima, Toshiki
AU - Yasuoka, Kenji
N1 - Funding Information:
This work was supported in part by Grant in Aid for the Global Center of Excellence Program for ‘Center for Education and Research of Symbiotic, Safe and Secure System Design’ from the Ministry of Education, Culture, Sport, and Technology in Japan.
PY - 2010/4/26
Y1 - 2010/4/26
N2 - We performed molecular dynamics simulations of Lennard-Jones particles confined in a parallel slit pore. When a slit width h was 2 σ - 6 σ, the frozen LJ particles had an hcp structure and two different axes of an fcc structure depending on the slit width. We estimated the freezing/melting point when the LJ fluid was cooled/heated, and observed an abnormality in the freezing/melting point corresponding to the difference in the crystal structure for the first time, which agreed with the results of the Clausius-Clapeyron equation. We found new crystal structures and proposed the complex h - T phase diagram.
AB - We performed molecular dynamics simulations of Lennard-Jones particles confined in a parallel slit pore. When a slit width h was 2 σ - 6 σ, the frozen LJ particles had an hcp structure and two different axes of an fcc structure depending on the slit width. We estimated the freezing/melting point when the LJ fluid was cooled/heated, and observed an abnormality in the freezing/melting point corresponding to the difference in the crystal structure for the first time, which agreed with the results of the Clausius-Clapeyron equation. We found new crystal structures and proposed the complex h - T phase diagram.
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U2 - 10.1016/j.cplett.2010.03.048
DO - 10.1016/j.cplett.2010.03.048
M3 - Article
AN - SCOPUS:77950791108
VL - 490
SP - 165
EP - 171
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -