TY - JOUR
T1 - On the microscopic behaviour of the vapour-liquid interface of methane-xenon mixture
AU - Loi, Quang K.
AU - Castano Plaza, Octavio
AU - Herrera Diaz, Luis F
AU - Do, D. D.
AU - Nicholson, D
N1 - Funding Information:
This research is supported by the Australian Research Council DP160103540 . The authors acknowledge the computational resources provided by the University of Queensland's Research Computing Centre (RCC) and the National Computational Infrastructure (NCI) facility, which is supported by the Australian Government.
Publisher Copyright:
© 2022 Elsevier B.V.
PY - 2022/10
Y1 - 2022/10
N2 - Although there are many simulation studies of mixtures, there remains a gap in the understanding of the phase transitions occurring when molecules are progressively added to a closed system. When molecules are added, the fluid passes from a rarefied state through metastable states where liquid droplets are dispersed in a gas phase. The droplets increase in size and when a sufficient number of molecules is present in the system, the droplets coalesce and the system splits into vapour and liquid phases separated by a planar interface. Here we have explored the microscopic details of these phase transitions for a methane/xenon mixture at 189 K by performing canonical ensemble simulations using the kinetic Monte Carlo scheme for uniform and non-uniform systems. When vapour and liquid are in equilibrium, the interface separating the vapour and liquid phases is planar. We have investigated variations in pressure and composition, in the interfacial region, when mixtures of molecules of constant compositions are added into the system. These changes are different from those in single-component systems because the increase in the number of particles affects the pressure of the system and the compositions of the liquid and gas phases.
AB - Although there are many simulation studies of mixtures, there remains a gap in the understanding of the phase transitions occurring when molecules are progressively added to a closed system. When molecules are added, the fluid passes from a rarefied state through metastable states where liquid droplets are dispersed in a gas phase. The droplets increase in size and when a sufficient number of molecules is present in the system, the droplets coalesce and the system splits into vapour and liquid phases separated by a planar interface. Here we have explored the microscopic details of these phase transitions for a methane/xenon mixture at 189 K by performing canonical ensemble simulations using the kinetic Monte Carlo scheme for uniform and non-uniform systems. When vapour and liquid are in equilibrium, the interface separating the vapour and liquid phases is planar. We have investigated variations in pressure and composition, in the interfacial region, when mixtures of molecules of constant compositions are added into the system. These changes are different from those in single-component systems because the increase in the number of particles affects the pressure of the system and the compositions of the liquid and gas phases.
KW - Mixture
KW - Phase equilibria
KW - Interfacial region
KW - Phase transition
UR - http://www.scopus.com/inward/record.url?scp=85132916112&partnerID=8YFLogxK
U2 - 10.1016/j.fluid.2022.113536
DO - 10.1016/j.fluid.2022.113536
M3 - Article
SN - 0378-3812
VL - 561
SP - 1
EP - 14
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
M1 - 113536
ER -