TY - JOUR
T1 - Thermal expansivity of two-dimensional ice
AU - Koyama, Yuji
AU - Tanaka, Hideki
N1 - Funding Information:
This work is supported partially by Grant-in-Aid by the Ministry of Education. Most of calculation was carried out with the use of supercomputers in Institute for Molecular Science.
PY - 2001/6/29
Y1 - 2001/6/29
N2 - The free energy components of crystalline forms of two-dimensional ice and a Lennard-Jones solid are calculated over a wide range of temperatures on the basis of the quasi-harmonic theory to examine whether the two-dimensional potential model is adequate to describe anomalous properties of low pressure ice. This enables us to evaluate a thermal expansivity from only the intermolecular interaction potential. It is found that the thermal expansivity of two-dimensional ice at low temperature is negative due to the negative mode Grüneisen parameters of low frequency modes while that of the Lennard-Jones solid is always positive.
AB - The free energy components of crystalline forms of two-dimensional ice and a Lennard-Jones solid are calculated over a wide range of temperatures on the basis of the quasi-harmonic theory to examine whether the two-dimensional potential model is adequate to describe anomalous properties of low pressure ice. This enables us to evaluate a thermal expansivity from only the intermolecular interaction potential. It is found that the thermal expansivity of two-dimensional ice at low temperature is negative due to the negative mode Grüneisen parameters of low frequency modes while that of the Lennard-Jones solid is always positive.
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U2 - 10.1016/S0009-2614(01)00528-0
DO - 10.1016/S0009-2614(01)00528-0
M3 - Article
AN - SCOPUS:0041374392
SN - 0009-2614
VL - 341
SP - 619
EP - 624
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -