TY - JOUR
T1 - Can the 'van der Waals loop' vanish?. Effect of surface free energy
AU - Yamamoto, R.
AU - Tanaka, H.
AU - Nakanishi, K.
AU - Zeng, X. C.
N1 - Funding Information:
The present calculations have been carried out at the SupercomputerL aboratory, Institute for Chemical Research, Kyoto University, and the Computer Center of the Institute for Molecular Science, Oka-zaki, Japan. XCZ would also like to thank the sup-port by the US National Science Foundation (Japan Program) and ResearchC ouncil of the University of Nebraska-Lincoln through a Cora Friedline faculty fellowship and a Research-in-aid grant.
PY - 1994/12/30
Y1 - 1994/12/30
N2 - We have shown previously that the 'van der Waals loop' of the equation of state, an artifact which appeared in computer simulations for small-size systems, can be removed by enlarging the system size. In this Letter we argue that a large system size simulation is required only when the surface free energy of domains is large in the course of the phase separation, which usually occurs when the system is quenched deeply into a two-phase region. For a shallow quench, however, the 'loop' effect is not serious because of the small surface free energy of domains. We also show that such a shallow quench can also be achieved effectively by reducing the attractive part of intennolecular potential while retaining the repulsive part of the potential at the same system temperature.
AB - We have shown previously that the 'van der Waals loop' of the equation of state, an artifact which appeared in computer simulations for small-size systems, can be removed by enlarging the system size. In this Letter we argue that a large system size simulation is required only when the surface free energy of domains is large in the course of the phase separation, which usually occurs when the system is quenched deeply into a two-phase region. For a shallow quench, however, the 'loop' effect is not serious because of the small surface free energy of domains. We also show that such a shallow quench can also be achieved effectively by reducing the attractive part of intennolecular potential while retaining the repulsive part of the potential at the same system temperature.
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U2 - 10.1016/0009-2614(94)01268-7
DO - 10.1016/0009-2614(94)01268-7
M3 - Article
AN - SCOPUS:0000311843
VL - 231
SP - 401
EP - 406
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -