Multicanonical molecular dynamics simulation study of the liquid-solid and solid-solid transitions in Lennard-Jonse clusters

Toshihiro Kaneko, Kenji Yasuoka, Ayori Mitsutake, Xiao Cheng Zeng

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ 31, LJ 58 and LJ 98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ 309, the predicted liquid- solid transition temperature is also in agreement with previous result.

Original languageEnglish
Title of host publicationASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
Publication statusPublished - 2011
EventASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011 - Honolulu, HI, United States
Duration: 2011 Mar 132011 Mar 17

Other

OtherASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
CountryUnited States
CityHonolulu, HI
Period11/3/1311/3/17

Fingerprint

Molecular dynamics
Computer simulation
Liquids
Superconducting transition temperature
Specific heat
Temperature

ASJC Scopus subject areas

  • Energy Engineering and Power Technology

Cite this

Kaneko, T., Yasuoka, K., Mitsutake, A., & Zeng, X. C. (2011). Multicanonical molecular dynamics simulation study of the liquid-solid and solid-solid transitions in Lennard-Jonse clusters. In ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011

Multicanonical molecular dynamics simulation study of the liquid-solid and solid-solid transitions in Lennard-Jonse clusters. / Kaneko, Toshihiro; Yasuoka, Kenji; Mitsutake, Ayori; Zeng, Xiao Cheng.

ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011. 2011.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Kaneko, T, Yasuoka, K, Mitsutake, A & Zeng, XC 2011, Multicanonical molecular dynamics simulation study of the liquid-solid and solid-solid transitions in Lennard-Jonse clusters. in ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011. ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011, Honolulu, HI, United States, 11/3/13.
Kaneko T, Yasuoka K, Mitsutake A, Zeng XC. Multicanonical molecular dynamics simulation study of the liquid-solid and solid-solid transitions in Lennard-Jonse clusters. In ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011. 2011
Kaneko, Toshihiro ; Yasuoka, Kenji ; Mitsutake, Ayori ; Zeng, Xiao Cheng. / Multicanonical molecular dynamics simulation study of the liquid-solid and solid-solid transitions in Lennard-Jonse clusters. ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011. 2011.
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