Understanding Geologic Carbon Sequestration and Gas Hydrate from Molecular Simulation / Yongchen Song, Cong Chen, and Wenfeng Hu.

Format:

Book

Author/Creator:

Song, Yongchen, author.

Chen, Cong, author.

Hu, Wenfeng, author.

Language:

English

Subjects (All):

Climatic changes.

Fossil fuels.

Geotechnical engineering.

Physical Description:

1 online resource (544 pages)

Edition:

First edition.

Place of Publication:

Cambridge, MA : Elsevier Inc., [2024]

Summary:

The development, storage and comprehensive utilization of energy is an important subject concerned by scientists all over the world.Carbon capture and storage technology is one of the most effective mitigation technologies for global climate change, accurate understanding of the migration of multiphase fluids in reservoirs is crucial for.

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

2.5.1.2.1 Contact angle versus silanol density

2.5.1.2.2 Contact angle versus silanol space distribution

2.5.1.2.3 Contact angle versus silanol deprotonation/protonation

2.5.1.2.4 Contact angle versus sequestration conditions

2.5.2 Pressure and temperature

2.5.2.1 Pressure, density, and contact angles of equilibrium simulation boxes

2.5.2.2 P&amp

T dependences of contact angle on Q2 surface

2.5.2.3 P&amp

T dependences of contact angle on Q3 and amorphous Q3 surfaces

2.5.2.4 P &amp

T dependence on geologic carbon sequestration conditions

2.5.2.5 Discussion on the effects of surface functional groups

2.5.3 Ion type and salinity

2.5.3.1 Hydrogen bonding analysis

2.5.3.1.1 Radial distribution functions

2.5.3.1.2 Hydrogen bonds structure and dynamics.

2.5.3.2 Interfacial tensions and CAs

2.5.3.3 Discussions

2.5.3.3.1 Trends of water contact angles

2.5.3.3.2 Trends of interfacial tension*cos(contact angle)

2.6 Case study

2.6.1 Comparison of force fields in predicting dynamic and interfacial properties

2.6.1.1 Objective

2.6.1.2 Scope

2.6.1.3 Audience

2.6.1.4 Rationale

2.6.1.5 Expected results and deliverables

2.6.1.6 Safety considerations

2.6.1.7 Simulations and analyses

2.6.1.7.1 Model construction and methods

2.6.1.7.2 Tools used and simulation details

2.6.1.7.3 Analytical method

2.6.1.8 Challenges and solutions

2.6.1.9 Results

2.6.1.9.1 Force fields comparison

Density

Self-diffusion

IFT of CO2/water and CH4/water systems

2.6.1.9.2 Conclusions

2.6.1.10 Learning and knowledge outcomes

2.7 Conclusions

2.8 Outlooks

3 CO2/CH4 adsorption characteristics

3.1 Introduction

3.2 CH4 adsorption in homogeneous shale pores

3.2.1 Methods

3.2.1.1 System construction

3.2.1.2 Force fields

3.2.1.3 Simulation details

3.2.1.4 Adsorption calculation

3.2.2 Adsorption features

3.2.2.1 Force field validation

3.2.2.2 Density profiles

3.2.2.3 Adsorption isotherms

3.2.2.4 Adsorption characteristics

3.2.2.5 CH4 diffusion

3.2.3 A model for adsorption prediction in shale matrix

3.2.3.1 Model

3.2.3.2 Adsorption phase density

3.2.3.3 Adsorption isotherms prediction

3.2.3.4 Proportions of adsorbed and free gas

3.3 Gas adsorption in heterogeneous shale pores

3.3.1 Methods

3.3.1.1 Models

3.3.1.2 Simulation methods and details

3.3.2 Density distribution

3.3.2.1 Density distribution characteristics

3.3.2.2 The definition of regions

3.3.3 Adsorption characteristics of CH4 and CO2

3.3.3.1 Density peak.

3.3.3.2 Length of the inaccessible zone and the distance between density peak and solid wall

3.3.4 Adsorption isotherm of CH4 and CO2

3.3.4.1 Total adsorption

3.3.4.2 Absolute adsorption

3.3.4.3 Excess adsorption

3.3.4.4 Average density of adsorption zone

3.4 CO2/CH4 competitive adsorption in shale pores

3.4.1 Methods

3.4.1.1 Construction of models

3.4.1.2 Simulation details

3.4.1.3 Adsorption selectivity

3.4.2 Absolute adsorption and competitive adsorption characteristics

3.4.2.1 Absolute adsorption

3.4.2.2 Absolute adsorption selectivity of CO2 to CH4

3.4.2.3 Relative adsorption selectivity of CO2 to CH4

3.4.2.4 Implications for CO2 sequestration and enhanced gas recovery

3.4.3 Competitive adsorption characteristics based on partial pressure

3.4.3.1 Gas density distribution profiles

3.4.3.1.1 Representative groups of density distribution profiles

3.4.3.1.2 Comparison of heterogeneous and homogeneous surface

3.4.3.2 Adsorption isotherm versus gas partial pressure

3.4.4 Competitive adsorption mechanism

3.4.4.1 Adsorption equation

3.4.4.2 Adsorption analysis

3.4.5 Implications

3.4.6 Case study

3.5 Conclusions

3.6 Outlooks

4 Dissociation of gas hydrate

4.1 Introduction

4.2 Methods

4.2.1 System construction

4.2.2 Force fields and simulation details

4.2.3 Order parameters

4.2.4 Identification of CH4 and H2O phases

4.3 Hydrate dissociation in free space

4.3.1 Dynamic characteristics

4.3.2 Nanobubble nucleation mechanism

4.3.3 Effects of nanobubble on hydrate dissociation

4.4 Decomposition of hydrates in pores

4.4.1 Solid surfaces properties

4.4.2 Hydrate decomposition features and methane diffusion

4.4.3 Effects of solid surfaces on hydrate dissociation

4.5 Conclusion

4.6 Outlooks

References.

5 Gas hydrate nucleation and growth

5.1 Introduction

5.2 Gas hydrate nucleation

5.2.1 Current nucleation mechanism

5.2.1.1 Classical nucleation theories

5.2.1.2 Labile cluster hypothesis

5.2.1.3 Local structure hypothesis

5.2.1.4 Blob hypothesis

5.2.1.5 Cage adsorption hypothesis

5.2.1.6 Interface nucleation mechanism

5.2.1.7 Hydration layer compression/shedding hypothesis

5.2.2 Methods

5.2.2.1 System construction

5.2.2.2 Simulation details

5.2.2.3 Identification method

5.2.2.3.1 Identification of three-body aggregates

5.2.2.3.2 Identification of CH4 phase

5.2.2.3.3 Identification of H2O phase

5.2.2.3.4 F3 Order parameter

5.2.2.3.5 Free energy calculation

5.2.3 Effects of nanobubble

5.2.4 Aggregation characteristics of guest molecules

5.2.5 Effects of three-body aggregates

5.3 Gas hydrate growth

5.3.1 Methods

5.3.1.1 Simulation systems

5.3.1.2 Force fields and simulation details

5.3.2 Hydrate growth characteristics

5.3.3 Hydrate growth impingement zone and methane status

5.3.4 Dislocation during hydrate growth

5.3.5 Two-occupied hydrate cages

5.3.6 Fast hopping of methane molecules

5.4 Effects of additives on gas hydrate formation

5.4.1 Methods

5.4.1.1 Modeling details of GO

5.4.1.2 Simulation details

5.4.2 Effects of oxidation group distribution

5.4.2.1 F4 and cage structure

5.4.2.2 The evolution of density profiles

5.4.2.3 The evolution of adsorption layer

5.4.2.4 The adsorption time of methane

5.4.2.5 The energy analysis

5.4.2.5.1 The evolution of the adsorbing energy of surfaces and water molecules

5.4.2.5.2 The calculation of PMF

5.4.3 Effect of high oxidation surface

5.4.3.1 The change of F4 and number of cages

5.4.3.2 The density distribution of the HO surfaces.

5.4.3.3 The evolution of adsorption layer for HO surfaces.

Notes:

Includes bibliographical references and index.

Description based on publisher supplied metadata and other sources.

Description based on print version record.

Other Format:

Print version: Song, Yongchen Understanding Geologic Carbon Sequestration and Gas Hydrate from Molecular Simulation

ISBN:

9780443217647

9780443217654

0443217653

0443217645

OCLC:

1427063095