Direct phase coexistence molecular dynamics study of the phase equilibria of the ternary methane–carbon dioxide–water hydrate system

2016 ◽  
Vol 18 (34) ◽  
pp. 23538-23548 ◽  
Author(s):  
Vasileios K. Michalis ◽  
Ioannis N. Tsimpanogiannis ◽  
Athanassios K. Stubos ◽  
Ioannis G. Economou
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Phase Equilibria ◽  
Methane Hydrate ◽  
Phase Coexistence ◽  
System P ◽  
Methane Carbon

Grown mixed carbon dioxide–methane hydrate with molecular dynamics.

Solid-Fluid Phase Equilibria Measurement for Mixtures of Methane, Carbon-Dioxide and N-Hexadecane

2021 ◽  
Author(s):  
Oluwakemi Victoria Eniolorunda ◽  
Antonin Chapoy ◽  
Rod Burgass
Keyword(s):  
Experimental Data ◽  
Carbon Dioxide ◽  
Equation Of State ◽  
Phase Equilibria ◽  
Activity Coefficients ◽  
Fluid Phase ◽  
Ternary Mixtures ◽  
Binary Interaction ◽  
Thermodynamic Models ◽  
Methane Carbon

Abstract In this study, new experimental data using a reliable approach are reported for solid-fluid phase equilibrium of ternary mixtures of Methane-Carbon-dioxide- n-Hexadecane for 30-73 mol% CO2 and pressures up to 24 MPa. The effect of varying CO2 composition on the overall phase transition of the systems were investigated. Three thermodynamic models were used to predict the liquid phase fugacity, this includes the Peng Robison equation of state (PR-EoS), Soave Redlich-Kwong equation of state (SRK-EoS) and the Cubic plus Association (CPA) equation of state with the classical mixing rule and a group contribution approach for calculating binary interaction parameters in all cases. To describe the wax (solid) phase, three activity coefficient models based on the solid solution theory were investigated: the predictive universal quasichemical activity coefficients (UNIQUAC), Universal quasi-chemical Functional Group activity coefficients (UNIFAC) and the predictive Wilson approach. The solid-fluid equilibria experimental data gathered in this experimental work including those from saturated and under-saturated conditions were used to check the reliability of the various phase equilibria thermodynamic models.

scholarly journals Role of Cations in the Methane/Carbon Dioxide Partitioning in Nano- and Mesopores of Illite Using Constant Reservoir Composition Molecular Dynamics Simulation

2020 ◽  
Vol 124 (4) ◽  
pp. 2490-2500 ◽  
Author(s):  
Narasimhan Loganathan ◽  
A. Ozgur Yazaydin ◽  
Geoffrey M. Bowers ◽  
Brice F. Ngouana-Wakou ◽  
Andrey G. Kalinichev ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Methane Carbon

Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates

2018 ◽  
Vol 122 (42) ◽  
pp. 9724-9737 ◽  
Author(s):  
Nianxiang Qiu ◽  
Xiaojing Bai ◽  
Ningru Sun ◽  
Xiaohui Yu ◽  
Longbin Yang ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Monte Carlo ◽  
Phase Equilibria ◽  
Monte Carlo Simulations ◽  
Grand Canonical Monte Carlo ◽  
Grand Canonical ◽  
Methane Carbon
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