Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 157, Issue 10, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0099751
Keywords
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Funding
- Fondo Sectorial de Investigacion para la Educacion SEP-CONACyT [A1-S-30736]
- CONACyT
- Laboratorio Nacional de Supercomputo del Sureste de Mexico (LNS) [202101019N]
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The liquidus temperature curve that characterizes the boundary between the liquid methanol/water mixture and its coexistence with ice Ih is determined using the direct-coexistence method. The study compares the simulation results with experimental data and finds that the combination of models used reproduces the liquidus curve and freezing point depression reasonably well.
The liquidus temperature curve that characterizes the boundary between the liquid methanol/water mixture and its coexistence with ice Ih is determined using the direct-coexistence method. Several methanol concentrations and pressures of 0.1, 50, and 100 MPa are considered. In this study, we used the TIP4P/Ice model for water and two different models for methanol: OPLS and OPLS/2016, using the geometric rule for the Lennard-Jones cross interactions. We compared our simulation results with available experimental data and found that this combination of models reproduces the liquidus curve for methanol mole fractions reasonably well, up to x(m) = 0.3 at p = 0.1 MPa. The freezing point depression of these mixtures is calculated and compared to experimental results. We also analyzed the effect of pressure on the liquidus curve and found that both models also reproduce the experimental decrease of the liquidus temperatures as the pressure increases qualitatively well. Published under an exclusive license by AIP Publishing.
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