期刊
HELIYON
卷 5, 期 5, 页码 -出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.heliyon.2019.e01595
关键词
Condensed matter physics; Molecular physics; Statistical physics
In the present work, we applied scaled model to calculate surface tension, vapor densities and the critical temperatures of four different models of methanol: namely, H1, J1, J2 and L1 models. The scaled model is based on calculating the free energy of the system. Free energy calculations were performed by applying the Bennet acceptance ratio (BAR) using Monte-Carlo simulations at low temperature range of 220K-280K. The BAR is based on calculating the free energy difference of n-molecules and (n-1)-molecules plus a free probe on methanol. Estimations of vapor densities are based on extrapolating the intercept of the scaled free energy linear line as number of molecules approaches infinity, which requires a pre-known values for liquid densities. To accomplish this, a series of molecular dynamic simulations were performed at low temperature range of 200K-300K with steps of 10K. All the estimated properties were in excellent agreement with experimental published data.
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