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Understanding geologic carbon sequestration and gas hydrate from molecular simulation /

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Bibliographic Details
Main Author: Song, Yongchen (Author)
Corporate Author: ScienceDirect (Online service)
Other Authors: Chen, Cong, Hu, Wenfeng
Format: eBook
Language:English
Published: Amsterdam, Netherlands : Elsevier, 2024.
Subjects:
Geological carbon sequestration.
Natural gas > Hydrates.
Piégeage du carbone géologique.
Gaz naturel > Hydrates.
Electronic books.
Online Access:Connect to the full text of this electronic book
Table of Contents:
  • Front Cover
  • Understanding Geologic Carbon Sequestration and Gas Hydrate from Molecular Simulation
  • Copyright Page
  • Contents
  • Preface
  • 1 General concepts of geologic carbon sequestration, gas hydrate, and molecular simulation
  • 1.1 Geologic carbon sequestration
  • 1.1.1 Background
  • 1.1.2 Geologic carbon sequestration sites
  • 1.1.2.1 Oil and gas reservoirs
  • 1.1.2.2 Unexploitable coal seam
  • 1.1.2.3 Deep ocean
  • 1.1.2.4 Deep saline aquifers
  • 1.1.3 Physicochemical processes in geologic carbon sequestration
  • 1.1.3.1 Structure trapping of CO2
  • 1.1.3.2 Residual trapping of CO2
  • 1.1.3.3 Solubility trapping of CO2
  • 1.1.3.4 Mineral trapping of CO2
  • 1.2 Gas hydrate
  • 1.2.1 Background
  • 1.2.2 Gas hydrate phase transition
  • 1.2.2.1 Decomposition of gas hydrates
  • 1.2.2.2 Formation of gas hydrates
  • 1.3 Molecular simulations
  • 1.3.1 Overview of molecular simulation
  • 1.3.1.1 Ensemble
  • 1.3.1.2 Boundary conditions
  • 1.3.1.3 Pressure and temperature control
  • 1.3.2 Molecular simulation protocols
  • 1.3.2.1 Molecular dynamics simulation
  • 1.3.2.2 Monte Carlo simulation
  • 1.3.3 Force fields
  • 1.3.3.1 Classical force field
  • 1.3.3.2 Force fields of CO2, H2O, and CH4
  • 1.4 Implications of molecular simulations
  • 1.4.1 Application of molecular simulation in geologic carbon sequestration
  • 1.4.1.1 The interfacial characteristics of CO2/CH4 fluid system
  • 1.4.1.2 The adsorption characteristics of CH4/CO2
  • 1.4.2 Application of molecular simulation in gas hydrate
  • 1.4.2.1 The microscopic process of hydrate decomposition
  • 1.4.2.2 The microscopic process of hydrate formation
  • 1.4.3 Scope of this book
  • References
  • 2 CO2/CH4-fluids-rock interactions
  • 2.1 Introduction
  • 2.2 Methods
  • 2.2.1 System construction and simulation details
  • 2.2.1.1 Interfacial tension models
  • 2.2.1.2 Contact angle model
  • 2.2.2 Parameters calculation protocols
  • 2.2.2.1 Interfacial tension
  • 2.2.2.2 Relative density
  • 2.2.2.3 Relative adsorption
  • 2.2.2.4 Hydrogen bond analysis
  • 2.2.2.5 Gas surface excess
  • 2.2.2.6 Contact angle
  • 2.3 CH4-water/brine interfacial properties
  • 2.3.1 CH4-water system
  • 2.3.1.1 Density profile
  • 2.3.1.2 Relative adsorption
  • 2.3.1.3 Interfacial thickness
  • 2.3.1.4 Charge profile
  • 2.3.2 CH4-brine system
  • 2.3.2.1 Hydration of ions
  • 2.3.2.2 Density profile
  • 2.3.2.3 Relative adsorption
  • 2.3.2.4 Interfacial thickness
  • 2.3.2.5 Charge profile
  • 2.4 The effects of impurities on interfacial tension and contact angle
  • 2.4.1 Predicted interfacial tension and contact angles
  • 2.4.1.1 Interfacial tension
  • 2.4.1.2 Contact angle
  • 2.4.2 Interfacial structure
  • 2.4.2.1 Interfacial tension
  • 2.4.2.2 Contact angle-Q3
  • 2.4.2.3 Contact angle-Q3/Q4
  • 2.4.3 Discussion
  • 2.5 Other affecting factors of CO2-brine-rock interactions
  • 2.5.1 Surface functional groups
  • 2.5.1.1 Predicted contact angles
  • 2.5.1.2 Discussions