2016/06/16 by Faezeh Pousaneh, Olle Edholm, Anna Maciołek
Engineering · Materials Science · Physics and Astronomy · #Binary number #Binodal #Critical exponent #Critical phenomena #Critical point (mathematics) #Ising model #Material Dynamics and Properties #Miscibility #Molecular dynamics #Phase Equilibria and Thermodynamics #Theoretical and Computational Physics #Universality (dynamical systems) #cond-mat.stat-mech
paper · pdf · doi:10.1063/1.4954768
arxiv created 2016/06/16 · openalex created_date 2016/06/24 · openalex publication_date 2016/07/01 · arxiv updated 2016/07/27 · openalex updated_date 2026/08/05
2,6-lutidine molecules mix with water at high and low temperatures but in a wide intermediate temperature range a 2,6-lutidine/water mixture exhibits a miscibility gap. We constructed and validated an atomistic model for 2,6-lutidine and performed molecular dynamics simulations of 2,6-lutidine/water mixture at different temperatures. We determined the part of demixing curve with the lower critical point. The lower critical point extracted from our data is located close to the experimental one. The estimates for critical exponents obtained from our simulations are in a good agreement with the values corresponding to the 3D Ising universality class.