A thermodynamic model to predict the aqueous solubility of hydrocarbon mixtures at two-phase hydrate-liquid water equilibrium

Velaga, Srinath C.; Levine, Jonathan S.; Warzinski, Robert P.; Anderson, Brian J.

doi:10.1016/j.fluid.2015.12.049

Title: A thermodynamic model to predict the aqueous solubility of hydrocarbon mixtures at two-phase hydrate-liquid water equilibrium

Abstract

In order to understand the fate and transport of hydrocarbons and hydrocarbon mixtures in the deep sea and underlying sediments it requires an accurate determination of the two-phase hydrate (H)-liquid water (L_w) thermodynamic equilibrium in the absence of a free gas phase. In addition to controlling hydrate formation directly from the aqueous phase, the H-L_w equilibrium provides the aqueous solubility of dissolving hydrate. The aqueous solubility of hydrocarbon mixture at H-L_w equilibrium was calculated based on the van der Waals and Platteeuw statistical thermodynamic model and the Holder model. Langmuir constants were calculated from cell potential parameters obtained from ab initio intermolecular potentials and thus the model contains no fitting parameters. The model accurately predicts pure methane, ethane, and propane experimental H-L_w equilibrium solubility data, including new data provided here for methane. Here, we present hydrocarbon solubilities in water and seawater at H-L_w equilibrium at deep sea conditions for both methane and a thermogenic mixture based on the methane–ethane–propane ratio from the 2010 Macondo oil spill. We also present model predictions of the proportion of occupied large and small cages at H-L_w equilibrium for both systems, as well as hydrocarbon ratios in the hydrate phase for the thermogenic mixture.

Authors:

^[1]; Levine, Jonathan S. ^[2]; Warzinski, Robert P. ^[2]; Anderson, Brian J. ^[1]

West Virginia University, Morgantown, WV (United States); National Energy Technology Laboratory (NETL), Pittsburgh, PA (United States)
National Energy Technology Laboratory (NETL), Pittsburgh, PA (United States)

Publication Date:: Thu Dec 31 00:00:00 EST 2015

Research Org.:: National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States). In-house Research

Sponsoring Org.:: USDOE

OSTI Identifier:: 1399471

Alternate Identifier(s):: OSTI ID: 1252029

Report Number(s):: NETL-PUB-20193
Journal ID: ISSN 0378-3812; PII: S0378381215302910

Grant/Contract Number:: M11PG00053

Resource Type:: Accepted Manuscript

Journal Name:: Fluid Phase Equilibria

Additional Journal Information:: Journal Volume: 414; Journal Issue: C; Journal ID: ISSN 0378-3812

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 58 GEOSCIENCES; gas hydrates; aqueous solubility of hydrocarbon mixtures; hydrate cage occupancy; hydrate-Liquid water two-phase thermodynamic equilibrium; deep sea hydrates

Citation Formats


                    Velaga, Srinath C., Levine, Jonathan S., Warzinski, Robert P., and Anderson, Brian J. A thermodynamic model to predict the aqueous solubility of hydrocarbon mixtures at two-phase hydrate-liquid water equilibrium.  United States: N. p., 2015. 
Web.  doi:10.1016/j.fluid.2015.12.049.

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                    Velaga, Srinath C., Levine, Jonathan S., Warzinski, Robert P., & Anderson, Brian J. A thermodynamic model to predict the aqueous solubility of hydrocarbon mixtures at two-phase hydrate-liquid water equilibrium.  United States.  https://doi.org/10.1016/j.fluid.2015.12.049

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                    Velaga, Srinath C., Levine, Jonathan S., Warzinski, Robert P., and Anderson, Brian J. Thu .  
"A thermodynamic model to predict the aqueous solubility of hydrocarbon mixtures at two-phase hydrate-liquid water equilibrium".  United States.  https://doi.org/10.1016/j.fluid.2015.12.049.  https://www.osti.gov/servlets/purl/1399471.

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@article{osti_1399471,

  title        = {A thermodynamic model to predict the aqueous solubility of hydrocarbon mixtures at two-phase hydrate-liquid water equilibrium},

  author       = {Velaga, Srinath C. and Levine, Jonathan S. and Warzinski, Robert P. and Anderson, Brian J.},

  abstractNote = {In order to understand the fate and transport of hydrocarbons and hydrocarbon mixtures in the deep sea and underlying sediments it requires an accurate determination of the two-phase hydrate (H)-liquid water (Lw) thermodynamic equilibrium in the absence of a free gas phase. In addition to controlling hydrate formation directly from the aqueous phase, the H-Lw equilibrium provides the aqueous solubility of dissolving hydrate. The aqueous solubility of hydrocarbon mixture at H-Lw equilibrium was calculated based on the van der Waals and Platteeuw statistical thermodynamic model and the Holder model. Langmuir constants were calculated from cell potential parameters obtained from ab initio intermolecular potentials and thus the model contains no fitting parameters. The model accurately predicts pure methane, ethane, and propane experimental H-Lw equilibrium solubility data, including new data provided here for methane. Here, we present hydrocarbon solubilities in water and seawater at H-Lw equilibrium at deep sea conditions for both methane and a thermogenic mixture based on the methane–ethane–propane ratio from the 2010 Macondo oil spill. We also present model predictions of the proportion of occupied large and small cages at H-Lw equilibrium for both systems, as well as hydrocarbon ratios in the hydrate phase for the thermogenic mixture.},

  doi          = {10.1016/j.fluid.2015.12.049},

  journal      = {Fluid Phase Equilibria},

  number       = C,

  volume       = 414,

  place        = {United States},

  year         = {Thu Dec 31 00:00:00 EST 2015},

  month        = {Thu Dec 31 00:00:00 EST 2015}

}

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https://doi.org/10.1016/j.fluid.2015.12.049

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Title: A thermodynamic model to predict the aqueous solubility of hydrocarbon mixtures at two-phase hydrate-liquid water equilibrium

Abstract

Citation Formats

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Prediction of methane and carbon dioxide solubility in water in the presence of hydrate
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Measurement of Dissolved Methane in Water in Equilibrium with Its Hydrate
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Phase Equilibrium in Two-Phase, Water-Rich-Liquid, Hydrate Systems: Experiment and Theory
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Determination of methane concentrations in water in equilibrium with sI methane hydrate in the absence of a vapor phase by in situ Raman spectroscopy
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Methane solubility in marine hydrate environments
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Controls on methane bubble dissolution inside and outside the hydrate stability field from open ocean field experiments and numerical modeling
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Dissolution rates of pure methane hydrate and carbon-dioxide hydrate in undersaturated seawater at 1000-m depth
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Measurement of Dissolved Propane in Water in the Presence of Gas Hydrate
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An accurate model to predict the thermodynamic stability of methane hydrate and methane solubility in marine environments
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Thermodynamic Model for Predicting Liquid Water−Hydrate Equilibrium of the Water−Hydrocarbon System
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Methane solubility in aqueous solutions under two-phase (H–Lw) hydrate equilibrium conditions
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Application of the Cell Potential Method To Predict Phase Equilibria of Multicomponent Gas Hydrate Systems
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Dissociation Pressures of Gas Hydrates Formed by Gas Mixtures
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A Fugacity Model for Gas Hydrate Phase Equilibria
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Choice of cell size in the cell theory of hydrate phase gas-water interactions
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Contribution of second and subsequent water shells to the potential energy of guest-host interactions in clathrate hydrates
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Configurational Properties of Water Clathrates: Monte Carlo and Multidimensional Integration versus the Lennard-Jones and Devonshire Approximation
journal, July 1999

Computation of the methane–water potential energy hypersurface via ab initio methods
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Measurement and prediction of phase equilibria for water + methane in hydrate forming conditions
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Thermodynamic and Molecular Properties of Gas Hydrates from Mixtures Containing Methane, Argon, and Krypton
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Carbon Dioxide Hydrate Phase Equilibrium and Cage Occupancy Calculations UsingAb InitioIntermolecular Potentials
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Statistical thermodynamics model and empirical correlations for predicting mixed hydrate phase equilibria
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Phase Behavior in Systems Containing Clathrate Hydrates: A Review
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A Theory of Lattice Distortion in Gas Hydrates
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Model for gas hydrate equilibria using a variable reference chemical potential: Part 1
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Accurate Potentials for Argon−Water and Methane−Water Interactions via ab Initio Methods and Their Application to Clathrate Hydrates
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Theory of Gas Hydrates: Effect of the Approximation of Rigid Water Lattice
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Phase behavior of clathrate hydrates: a model for single and multiple gas component hydrates
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A method to extract potentials from the temperature dependence of Langmuir constants for clathrate-hydrates
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A New Two-Constant Equation of State
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A model for the solubility of light hydrocarbons in water and aqueous solutions of alkanolamines
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Phase Equilibria in Hydrocarbon-Water Systems III - The Solubility of Methane in Water at Pressures to 10,000 PSIA
journal, August 1951

Vapor-Liquid Equilibria For Binary Hydrocarbon-Water Systems
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Solubility measurement and modeling for the system propane–water from 277.62 to 368.16K
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The prediction of mineral solubilities in natural waters: A chemical equilibrium model for the NaKCaMgClSO4H2O system at temperatures below 25°C
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The activity coefficients of non-electrolytes in seawater
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730. The salting-out of non-electrolytes. Part II. The effect of variation in non-electrolyte
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Hydration number and two-phase equilibria of CH₄hydrate in the deep ocean sediments
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A Mathematical Model Based on Artificial Neural Network Technique for Estimating Liquid Water−Hydrate Equilibrium of Water−Hydrocarbon System
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Methane hydrate nonstoichiometry and phase diagram
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Solubilities of Carbon Dioxide, Methane, and Ethane in Sodium Chloride Solution Containing Gas Hydrate
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Propane Respiration Jump-Starts Microbial Response to a Deep Oil Spill
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Composition and fate of gas and oil released to the water column during the Deepwater Horizon oil spill
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Molecular Computations Using Robust Hydrocarbon−Water Potentials for Predicting Gas Hydrate Phase Equilibria
journal, October 2001

The influence of pressure on the activity coefficients of the solutes and on the solubility of minerals in the system Na-Ca-Cl-SO4-H2O to 200°C and 1 kbar and to high NaCl concentration
journal, December 1990