scholarly journals The Effect of Functional Groups on the Phase Behavior of Carbon Dioxide Binaries and Their Role in CCS

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3733
Author(s):  
Sergiu Sima ◽  
Catinca Secuianu
Keyword(s):  
Carbon Dioxide ◽  
Equation Of State ◽  
Ethyl Acetate ◽  
Phase Behavior ◽  
Critical Points ◽  
Binary Systems ◽  
Binary Interaction ◽  
Co2 Absorption ◽  
Co2 Solubility ◽  
Binary Model

In recent years we have focused our efforts on investigating various binary mixtures containing carbon dioxide to find the best candidate for CO2 capture and, therefore, for applications in the field of CCS and CCUS technologies. Continuing this project, the present study investigates the phase behavior of three binary systems containing carbon dioxide and different oxygenated compounds. Two thermodynamic models are examined for their ability to predict the phase behavior of these systems. The selected models are the well-known Peng–Robinson (PR) equation of state and the General Equation of State (GEOS), which is a generalization for all cubic equations of state with two, three, and four parameters, coupled with classical van der Waals mixing rules (two-parameter conventional mixing rule, 2PCMR). The carbon dioxide + ethyl acetate, carbon dioxide + 1,4-dioxane, and carbon dioxide + 1,2-dimethoxyethane binary systems were analyzed based on GEOS and PR equation of state models. The modeling approach is entirely predictive. Previously, it was proved that this approach was successful for members of the same homologous series. Unique sets of binary interaction parameters for each equation of state, determined for the carbon dioxide + 2-butanol binary model system, based on k12–l12 method, were used to examine the three systems. It was shown that the models predict that CO2 solubility in the three substances increases globally in the order 1,4-dioxane, 1,2-dimethoxyethane, and ethyl acetate. CO2 solubility in 1,2-dimethoxyethane, 1.4-dioxane, and ethyl acetate reduces with increasing temperature for the same pressure, and increases with lowering temperature for the same pressure, indicating a physical dissolving process of CO2 in all three substances. However, CO2 solubility for the carbon dioxide + ether systems (1,4-dioxane, 1,2-dimethoxyethane) is better at low temperatures and pressures, and decreases with increasing pressures, leading to higher critical points for the mixtures. By contrast, the solubility of ethyl acetate in carbon dioxide is less dependent on temperatures and pressures, and the mixture has lower pressures critical points. In other words, the ethers offer better solubilization at low pressures; however, the ester has better overall miscibility in terms of lower critical pressures. Among the binary systems investigated, the 1,2-dimethoxyethane is the best solvent for CO2 absorption.

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.

Modeling the Phase Behavior of PEO−PPO−PEO Surfactants in Carbon Dioxide Using the PC-SAFT Equation of State: Application to Dry Decontamination of Solid Substrates†

2009 ◽  
Vol 54 (5) ◽  
pp. 1551-1559 ◽  
Author(s):  
Ivan Stoychev ◽  
Julien Galy ◽  
Bruno Fournel ◽  
Patrick Lacroix-Desmazes ◽  
Matthias Kleiner ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Equation Of State ◽  
Phase Behavior ◽  
Solid Substrates

Thermodynamic and Phase Behavior of Supercritical Water: Environmentally Significant Organic Chemical Mixtures

2004 ◽  
Author(s):  
S. Artemenko ◽  
V. Mazur
Keyword(s):  
Equation Of State ◽  
Phase Behavior ◽  
Supercritical Water ◽  
Water Oxidation ◽  
New Technologies ◽  
Critical Parameters ◽  
Binary Interaction ◽  
Organic Chemical ◽  
Saturation Curve ◽  
Mixture Phase

The importance of equation of state models is fundamental to new technologies such as supercritical water oxidation for the destruction of organic pollutants. In order to be able to perform hazard and risk assessments, the parameters ofthermodynamic models are considered as information characteristics of chemicals that store the knowledge on their thermodynamic, phase and environmental behavior. Considering the extremely large number of existing chemicals, it is obvious that there is need for developing theoretically sound methods for the prompt estimation of their phase behavior in aquatic media at supercritical conditions. Recent developments of the global phase equilibria studies of binary mixtures provide some basic ideas of how the required methods can be developed based on global phase diagrams for visualization of the phase behavior of mixtures. The mapping of the global equilibrium surface in the parameter space of the equation of state (EoS) model provides the most comprehensive system of criteria for predicting binary mixture phase behavior. The main types of phase behavior for environmentally significant organic chemicals in aqueous environments are considered using structure-property correlations for the critical parameters of substances. Analytic expressions for azeotropy prediction for cubic EoS are derived. A local mapping concept is introduced to describe thermodynamically consistently the saturation curve of water. The classes of environmentally significant chemicals (polycyclic aromatic hydrocarbons - PAH, polychlorinated biphenyls - PCB, polychlorinated dibenzo-p-dioxins and furans, and selected pesticides) are considered and main sources of the property data are examined. Vapor pressure, heat of vaporization, and critical parameter estimations for pure components were chosen for seeking a correlation between the octanol–water partition coefficients KOW and the EoS binary interaction parameters - k12. The assessment of thermodynamic and phase behavior of representatives for different pollutants is given.

scholarly journals Phase Equilibria for Carbon Capture and Storage

2020 ◽  
Author(s):  
Catinca Secuianu ◽  
Sergiu Sima
Keyword(s):  
Carbon Dioxide ◽  
Phase Equilibria ◽  
Phase Behavior ◽  
Phase Diagrams ◽  
Carbon Capture ◽  
Binary Systems ◽  
High Pressures ◽  
Carbon Capture And Storage ◽  
Organic Substances ◽  
And Storage

Carbon dioxide (CO2) is an important material in many industries but is also representing more than 80% of greenhouse gases (GHGs). Anthropogenic carbon dioxide accumulates in the atmosphere through burning fossil fuels (coal, oil, and natural gas) in power plants and energy production facilities, and solid waste, trees, and other biological materials. It is also the result of certain chemical reactions in different industry (e.g., cement and steel industries). Carbon capture and storage (CCS), among other options, is an essential technology for the cost-effective mitigation of anthropogenic CO2 emissions and could contribute approximately 20% to CO2 emission reductions by 2050, as recommended by International Energy Agency (IEA). Although CCS has enormous potential in numerous industries and petroleum refineries due their large CO2 emissions, a significant impediment to its utilization on a large scale remains both operating and capital costs. It is possible to reduce the costs of CCS for the cases where industrial processes generate pure or rich CO2 gas streams, but they are still an obstacle to its implementation. Therefore, significant interest was dedicated to the development of improved sorbents with increased CO2 capacity and/or reduced heat of regeneration. However, recent results show that phase equilibria, transport properties (e.g., viscosity, diffusion coefficients, etc.) and other thermophysical properties (e.g., heat capacity, density, etc.) could have a significant effect on the price of the carbon. In this context, we focused our research on the phase behavior of physical solvents for carbon dioxide capture. We studied the phase behavior of carbon dioxide and different classes of organic substances, to illustrate the functional group effect on the solvent ability to dissolve CO2. In this chapter, we explain the role of phase equilibria in carbon capture and storage. We describe an experimental setup to measure phase equilibria at high-pressures and working procedures for both phase equilibria and critical points. As experiments are usually expensive and very time consuming, we present briefly basic modeling of phase behavior using cubic equations of state. Phase diagrams for binary systems at high-pressures and their construction are explained. Several examples of phase behavior of carbon dioxide + different classes of organic substances binary systems at high-pressures with potential role in CCS are shown. Predictions of the global phase diagrams with different models are compared with experimental literature data.

scholarly journals Una extensión teórica aplicada a los ácidos puros de cadena larga en la fase líquida para analizar su comportamiento en la fase sólida

2021 ◽  
Vol 34 (2) ◽  
Author(s):  
Moilton Franco Junior ◽  
Nattacia Rocha ◽  
Warley Pereira
Keyword(s):  
Experimental Data ◽  
Carbon Dioxide ◽  
Liquid Phase ◽  
Equation Of State ◽  
Bulk Modulus ◽  
Phase Behavior ◽  
Solid Phase ◽  
The One

In this work, Peng-Robinson EOS (equation of state) was chosen to represent liquid phase behavior. Then, regarding the three acids, Lauric, Palmitic and Stearic, bulk modulus coefficients were calculated in three values of pressures (0.1, 1.0 and 2.0 GPa) and a range of temperature of 350-450 K. According to the literature, results for carbon dioxide, bulk modulus in the liquid phase is in the same line for the one in the solid phase considering the temperature dimension. Based on it, in this work, the bulk modulus was estimated at three temperatures for three acids in solid-phase by extrapolating the results in the liquid phase. Despite there are no experimental data available in the literature, these results seem to be consistent with the thermodynamic constraints, and useful discussions were provided.

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