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Chapter 3C Integrated X-ray scattering and molecularscale simulation approaches to probe the behavior of confined fluids for a sustainable energy future

  • Sohaib Mohammed , Hassnain Asgar and Greeshma Gadikota
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Nanochemistry
This chapter is in the book Nanochemistry

Abstract

Anomalous fluid flow, thermodynamics, and reactivity of confined fluids compared to bulk fluids have significant implications for storing and recovering fluids in the subsurface and engineered materials for sustainable energy and the environment. In this context, the fate of CO2 in nanoporous environments for subsurface CO2 storage, stability of ice hydrates and carbon-bearing hydrates in response to a changing climate, and storage of excess renewable methane in porous materials are closely linked to their organization in confinement which is a function of the fluid-solid interactions. Developing quantifiable insights on the structure of confined fluids is now possible due to advances in advanced X-ray and neutron scattering measurements, which can be used to validate molecular-scale predictions. Furthermore, operando investigations enable us to resolve temporal and spatial effects associated with the organization of confined fluids. This chapter introduces recent advances in harnessing scattering measurements and molecular-scale simulations to probe the organization of confined fluids in porous materials. The basic principles of X-ray and neutron scattering measurements and molecular-scale simulations are introduced, and case studies that harness these approaches are discussed. This chapter sheds fundamental insights into experimental and simulation approaches to resolving mesoscale and molecularscale phenomena associated with the organization of confined fluids.

Abstract

Anomalous fluid flow, thermodynamics, and reactivity of confined fluids compared to bulk fluids have significant implications for storing and recovering fluids in the subsurface and engineered materials for sustainable energy and the environment. In this context, the fate of CO2 in nanoporous environments for subsurface CO2 storage, stability of ice hydrates and carbon-bearing hydrates in response to a changing climate, and storage of excess renewable methane in porous materials are closely linked to their organization in confinement which is a function of the fluid-solid interactions. Developing quantifiable insights on the structure of confined fluids is now possible due to advances in advanced X-ray and neutron scattering measurements, which can be used to validate molecular-scale predictions. Furthermore, operando investigations enable us to resolve temporal and spatial effects associated with the organization of confined fluids. This chapter introduces recent advances in harnessing scattering measurements and molecular-scale simulations to probe the organization of confined fluids in porous materials. The basic principles of X-ray and neutron scattering measurements and molecular-scale simulations are introduced, and case studies that harness these approaches are discussed. This chapter sheds fundamental insights into experimental and simulation approaches to resolving mesoscale and molecularscale phenomena associated with the organization of confined fluids.

Chapters in this book

  1. Frontmatter I
  2. Contents V
  3. Common abbreviations VII
  4. Preface 1
  5. Section 1: Overview of nanoscience and nanochemistry
  6. Chapter 1 Nanochemistry: development of nanomaterials 31
  7. Section 2: Focus on synthesis methods
  8. Chapter 2A Wet-chemistry-derived nanomaterials and their multidisciplinary applications 131
  9. Chapter 2B Bottom-up synthesis of nanomaterials 239
  10. Chapter 2C Green pathways to synthesize nanomaterials 267
  11. Chapter 2D Synthesis and stabilization of metallic nanoparticles 307
  12. Section 3: Focus on characterization methods
  13. Chapter 3A Advances in understanding electrochemical reaction mechanisms of highly dispersed metal sites using X-ray absorption spectroscopy 327
  14. Chapter 3B In situ spectroscopic studies of the electrochemistry 357
  15. Chapter 3C Integrated X-ray scattering and molecularscale simulation approaches to probe the behavior of confined fluids for a sustainable energy future 437
  16. Section 4: Focus on select example applications of nanoscience in energy, environment, and health
  17. Chapter 4A Electrocatalytic hydrogen production 461
  18. Chapter 4B Nanostructured materials for electrocatalytic hydrogen evolution reaction 489
  19. Chapter 4C Recent progress in cobalt-based nanosheets for electrochemical water oxidation 537
  20. Chapter 4D Nanoapplication: carbon capture and conversions 565
  21. Postface: social impact, consequences, and results of nanotechnology 583
  22. Biography of the editors 593
  23. Biography of the authors 595
  24. Author list 603
  25. Index 607
https://doi.org/10.1515/9783110739879-009

Chapters in this book

  1. Frontmatter I
  2. Contents V
  3. Common abbreviations VII
  4. Preface 1
  5. Section 1: Overview of nanoscience and nanochemistry
  6. Chapter 1 Nanochemistry: development of nanomaterials 31
  7. Section 2: Focus on synthesis methods
  8. Chapter 2A Wet-chemistry-derived nanomaterials and their multidisciplinary applications 131
  9. Chapter 2B Bottom-up synthesis of nanomaterials 239
  10. Chapter 2C Green pathways to synthesize nanomaterials 267
  11. Chapter 2D Synthesis and stabilization of metallic nanoparticles 307
  12. Section 3: Focus on characterization methods
  13. Chapter 3A Advances in understanding electrochemical reaction mechanisms of highly dispersed metal sites using X-ray absorption spectroscopy 327
  14. Chapter 3B In situ spectroscopic studies of the electrochemistry 357
  15. Chapter 3C Integrated X-ray scattering and molecularscale simulation approaches to probe the behavior of confined fluids for a sustainable energy future 437
  16. Section 4: Focus on select example applications of nanoscience in energy, environment, and health
  17. Chapter 4A Electrocatalytic hydrogen production 461
  18. Chapter 4B Nanostructured materials for electrocatalytic hydrogen evolution reaction 489
  19. Chapter 4C Recent progress in cobalt-based nanosheets for electrochemical water oxidation 537
  20. Chapter 4D Nanoapplication: carbon capture and conversions 565
  21. Postface: social impact, consequences, and results of nanotechnology 583
  22. Biography of the editors 593
  23. Biography of the authors 595
  24. Author list 603
  25. Index 607
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