Nuclear magnetic relaxation and molecular dynamics / Rainer Kimmich.

Format:

Book

Author/Creator:

Kimmich, Rainer, author.

Language:

English

Subjects (All):

Magnetism.

Nuclear physics.

Physical Description:

1 online resource (305 pages)

Edition:

First edition.

Place of Publication:

London, England : The Royal Society of Chemistry, [2024]

Summary:

This book outlines the unparalleled potential of NMR relaxation experiments to elucidate molecular dynamics for undergraduates to academics and those in industry.

Contents:

Cover

Prelims

Copyright

Preface

Chapter 1 Introduction

1.1 Basic Concepts, Relationships, and Definitions

1.2 Bloch's Equation

1.3 The Wiener/Khinchin Theorem

1.4 Some More Introductory Remarks

References

Chapter 2 Typical Experimental Methods for Studying NMR Relaxation

2.1 The Effective RF Flux Density Component in Magnetic Resonance Experiments

2.2 The Evolution of a Magnetization Vector During RF Irradiation

2.3 The Saturation/Recovery and Inversion/Recovery Spin-Lattice Relaxation Experiments

2.4 Pulse Sequence for Spin-Lattice Relaxation Experiments in the Rotating Frame

2.5 Field-cycling NMR Relaxometry Experiments

2.5.1 Bloch Relaxation Curves

2.5.2 Limiting Factors for Field-cycling Experiments

2.5.3 The Question of Spectral Resolution

2.5.4 Less Common Field-cycling Experiments

2.6 The Hahn Echo and CPMG Transverse Relaxation Experiments

2.7 The Dipolar Correlation Effect to Study Fluctuations of Residual Spin Interactions

Chapter 3 Spin Systems and Spin Interactions

3.1 Relevant Spin Systems

3.2 Secular and Non-secular Dipole-Dipole Interactions

3.3 Secular and Non-secular Quadrupole Couplings

3.4 Secular and Non-secular Scalar and Indirect Couplings

Chapter 4 Local Fields, Motional Averaging and Relaxation Limits

4.1 When Do We Speak of 'Spin Interactions' and When of 'Fields'?

4.2 Local Fields and Motional Averaging

4.3 Dipolar Local Fields

4.3.1 Distance Dependence of Motional Averaging of Secular Dipolar Couplings

4.3.2 Demagnetizing Fields and Multiple Echoes

4.4 Secular Quadrupole Interactions

4.4.1 Eigenenergies and Resonances of Quadrupole Nuclei of Spin 1 in the (Rigid-lattice) Low-field Limit.

4.4.2 Eigenenergies and Resonances of Quadrupole Nuclei of Spin 1 in the (Rigid-lattice) High-field Limit

4.4.3 Motional Averaging of Secular Quadrupole Interactions

4.5 The Redfield Limit

Chapter 5 Spin Relaxation in the High-field Limit

5.1 Spin-Lattice Relaxation

5.1.1 Spin-Lattice Relaxation in an Ensemble of Mutually Isolated Spins 1/2 in the Presence of Chemical Shift Anisotropy

5.1.2 Spin-Lattice Relaxation in an Ensemble of Mutually Isolated Quadrupole Nuclei of Spins 1

5.1.3 Spin-Lattice Relaxation in an Ensemble of Mutually Isolated Two-spin Systems Coupled by Dipolar Interactions

5.1.3.1 The S Spins Remain Permanently in Equilibrium

5.1.3.2 The I and S Spins Refer to Identical Particles

5.1.4 Spin-Lattice Relaxation in an Ensemble of Mutually Isolated Two-spin Systems Coupled by Scalar Interactions

5.1.5 Rotating-frame Spin-Lattice Relaxation

5.1.6 Spin-Lattice Relaxation in Multispin Systems

5.1.7 Spin Temperature and the Gorter/Hebel/Slichter Equation

5.2 Transverse Spin Relaxation

5.2.1 Complete Motional Averaging

5.2.2 Incomplete Motional Averaging

5.2.2.1 The Anderson/Weiss Formula

5.2.2.2 The Dipolar Correlation Effect

5.3 Restricted Motions and Spin-Lattice Relaxation

5.4 Overhauser Effect and Dynamic Nuclear Polarization

5.5 The Basic Idea Behind Nuclear Overhauser Effect Spectroscopy

Chapter 6 The Stochastic Basis of Spin Relaxation

6.1 Remarks on Correlation Functions for Intramolecular Spin Interactions

6.2 A First Example: Isotropic Rotational Diffusion

6.3 Relaxation Formulas for Exponential Correlation Functions

6.3.1 Relaxation Rates for Intramolecular Dipolar Couplings of Like Dipoles

6.3.2 Dipolar Correlation Effect for Exponential Correlation Functions.

6.3.3 Relaxation Rates for Intramolecular Dipolar Couplings of Unlike Dipoles

6.4 General Remarks on the Calculation of Correlation Functions

6.5 Markovian and Non-Markovian Processes

6.6 The Correlation Tail Detectability Problem

Chapter 7 Intermolecular Dipolar Couplings and Field-cycling NMR Relaxometry as a Tool to Study Translational Diffusion

7.1 Spin-Lattice Relaxation Due to Intermolecular Dipolar Interactions

7.2 Experimental Determination of Intermolecular Proton Spin-Lattice Relaxation Rates

7.3 Evaluation of Mean Square Displacements from Spin-Lattice Relaxation Rates

Chapter 8 Impact of Exchange on Relaxation in Heterogeneous Media

8.1 Phases and Exchange Mechanisms

8.2 Distinction Between Different Time Scales of Exchange Processes in Two-phase Systems

8.3 Activation-controlled Exchange Between Two Phases on the Relaxation Time Scale

8.3.1 Slow Exchange Relative to the Relaxation Time Scale

8.3.2 Fast Exchange Relative to the Relaxation Time Scale

8.3.3 Fast Exchange Relative to the Relaxation Time Scale and Very Different Intrinsic Relaxation Rates and Populations

8.4 Diffusion-controlled Exchange Between Bulk Fluids and Surface Relaxation Sinks

8.5 Exchange Limits Relative to Intrinsic Correlation Decays

8.5.1 First Example: Aqueous Solutions of Electron-paramagnetic Ions

8.5.2 Second Example: Electron-paramagnetic Impurities Fixed at Solid Pore Surfaces

8.5.3 Third Example: Reorientation Mediated by Translational Displacements

Chapter 9 Molecular Dynamics in Bulk Nematic Liquid Crystals

9.1 Spin-Lattice Relaxation Dispersion

9.2 Dipolar Correlation Effect

Chapter 10 Liquids Confined in Mesoscopic Pores

10.1 Mesogenic Adsorbate Molecules

10.1.1 Spin-Lattice Relaxation Dispersion.

10.1.2 Dipolar Correlation Effect

10.2 Spin-Lattice Relaxation Dispersion In Solvent-saturated Porous Media

Chapter 11 Flow-relaxation Effect in Fluid-filled Porous Media

Chapter 12 Chain Dynamics in Polymer Liquids

12.1 Freely Draining Polymers

12.2 Entangled Polymers

12.3 Pore-confined Polymers

12.4 Ordered Polymers

Chapter 13 Elementary Processes of Molecular Dynamics in Aqueous Biopolymer Systems

13.1 Protein/Polypeptide Backbone Fluctuations

13.2 Molecular Dynamics of Hydration Water

Chapter 14 Relaxation Contrasts in Biomedical Magnetic Resonance Imaging

14.1 The Basics of Spin-echo Imaging

14.2 Relaxation-mediated Image Contrasts

14.3 Contrast Agents

Chapter 15 Interaction and Motional Averaging in 17O-enriched Water

Chapter 16 Quadrupole Relaxation Enhancement for 1H14N and 1H2H Dipolar Couplings

Chapter 17 Some Criteria and Hints for the Interpretation of Experimental NMR Relaxometry Data

17.1 Exponential Versus Non-exponential Relaxation Curves

17.2 Is the Field-cycling NMR Relaxation Field Settled? Does the Field-cycling Relaxometer Provide Reliable Data Within Its Current Technical Performance?

17.3 High-field Versus Low-field Limits

17.4 Is the Redfield Condition Fulfilled?

17.5 Adiabatic Versus Non-adiabatic Field-cycling

17.6 Do Intermolecular Interactions Play a Role?

17.7 Do Electron-paramagnetic Impurities Contribute to the Relaxation Rate?

17.8 Rotational Versus Translational Diffusion

17.9 Limited Versus Unrestricted Reorientations

17.10 Molecularly Ordered Versus Disordered Materials

17.11 Fast Versus Slow Exchange on the Correlation Time Scale

Chapter 18 Appendix: Implications of Superimposed Spin States.

18.1 Transformation of Superimposed Spin Wavefunctions to a Rotating Frame

18.2 Spin States and the Stern/Gerlach Experiment

18.3 Transitions Between Superimposed Spin States

Subject Index.

Notes:

Description based on publisher supplied metadata and other sources.

Description based on print version record.

Includes bibliographical references.

ISBN:

9781837673384

1837673381

9781837673377

1837673373