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 xm = 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.
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14 September 2022
Research Article|
September 12 2022
The liquidus temperature curve of aqueous methanol mixtures: A numerical simulation study
Special Collection:
Fluids Meet Solids
M. Martínez-Jiménez
;
M. Martínez-Jiménez
a)
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Software, Visualization, Writing – original draft)
División de Ciencias e Ingenierías, Universidad de Guanajuato, Loma del Bosque 103
, Colonia Lomas del Campestre, CP 37150 León, Guanajuato, Mexico
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A. L. Benavides
A. L. Benavides
b)
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing)
División de Ciencias e Ingenierías, Universidad de Guanajuato, Loma del Bosque 103
, Colonia Lomas del Campestre, CP 37150 León, Guanajuato, Mexico
b)Author to whom correspondence should be addressed: albenavides@ugto.mx
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a)
Electronic mail: mmartinezj@ugto.mx
b)Author to whom correspondence should be addressed: albenavides@ugto.mx
Note: This paper is part of the JCP Special Topic on Fluids Meets Solids.
J. Chem. Phys. 157, 104502 (2022)
Article history
Received:
May 18 2022
Accepted:
August 12 2022
Citation
M. Martínez-Jiménez, A. L. Benavides; The liquidus temperature curve of aqueous methanol mixtures: A numerical simulation study. J. Chem. Phys. 14 September 2022; 157 (10): 104502. https://doi.org/10.1063/5.0099751
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