Critical temperature, surface tension and vapor density estimations of methanol using the scaled model
2019
Obeidat, Abdalla | Badarneh, Mohammad
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.
Show more [+] Less [-]AGROVOC Keywords
Bibliographic information
This bibliographic record has been provided by National Agricultural Library