Critical temperature, surface tension and vapor density estimations of methanol using the scaled model

Abstract

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.

Molecular insights into the ecology of a psychrotolerant Pseudomonas syringae

“…It is well‐understood that pure water freezes at zero but, due to the lack of studies examining biophysical aspects of cellular biology and metabolic functions close to this temperature, the behaviour of water in the range of 4 to 0°C is less commonly understood by microbiologists. Dynamic changes in the behaviour of water as temperature approaches 4°C, and then zero, is also evidenced from other physical parameters (Erko et al ., 2012; Grimaldi and Graziano, 2018; Obeidat and Badarneh, 2019). Water density reaches its maximum at 4°C, and density changes induced by variation in temperature (Erko et al ., 2012) can have adverse impacts on plasma‐membrane functions, cytoplasmic viscosity, protein behaviour, and other essential properties of cellular system (Godawat et al ., 2009; Graziano, 2010; Danielewicz‐Ferchmin et al ., 2011; Ball, 2017; Grimaldi and Graziano, 2018; Kumar and Marx, 2019).…”