Format:
Online-Ressource (XXV, 339 p. 135 illus., 107 illus. in color, online resource)
ISBN:
9783319062723
Series Statement:
Springer Theses, Recognizing Outstanding Ph.D. Research
Content:
Amit Agarwals thesis reports a substantial contribution to the microscopic simulation of radiation chemical reactions. In his research Agarwal extends existing models to further understand scavenging, spin and relaxation effects. This research has advanced the development of both the Monte Carlo Random Flights and the Independent Reaction Times (IRT) simulation tools. Particular highlights are the extension of these tools to include both the spin-exchange interaction and spin relaxation, both of which are influential in radiolytic systems where many reactions are spin-controlled. In addition, the study has led to the discovery of a novel correlation of the scavenging rate with the recombination time in low permittivity solvents. This finding goes against existing assumptions underlying the theory of diffusion kinetics while still being accommodated in the IRT method which demonstrates the power of this unconventional approach. The work in this thesis can be applied to a wide number of fields including the nuclear industry, medicine, food treatment, polymer curing, the preparation of nano-colloids, power generation and waste disposal.
Note:
Description based upon print version of record
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Supervisor's Foreword; Preface; Acknowledgments; Contents; Symbols and Abbreviations; 1 Introduction to Radiation Chemistry; 1.1 Aims and Motivation; 1.2 Ionising Radiation and Energy Loss; 1.2.1 Charged Particles; 1.2.2 Electromagnetic Radiation; 1.2.3 Neutrons; 1.3 Radiolysis of Water; 1.3.1 Physico-Chemical Stage; 1.3.2 Chemical Stage in Water; 1.4 Radiolysis of Hydrocarbons; 1.4.1 Electron Mobility; 1.4.2 Hole Mobility; 1.4.3 Scintillator Species; 1.4.4 Non-random Bond Rupture; 1.5 Macroscopic Theory of Spur Kinetics; 1.5.1 Problems with the Deterministic Theory; References
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2 Theory of Scavenging and Recombination Kinetics2.1 Introduction; 2.2 Homogeneous Kinetics; 2.2.1 Neutral Species in Solution; 2.2.2 Ions in Solution; 2.3 Diffusion as a Stochastic Process; 2.3.1 Introduction; 2.3.2 One Dimensional Diffusion Process; 2.3.3 Three Dimensional Diffusion; 2.3.4 Other Models of Molecular Motion; 2.4 Geminate Recombination; 2.4.1 Diffusion Controlled Reactions; 2.4.2 Partially Diffusion Controlled Reactions; 2.5 Bulk Recombination Rate Constant; 2.5.1 Independent Pairs Approximation; 2.6 Scavenging Kinetics
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2.6.1 Scavenger Concentration and the Inverse Laplace Transform Relationship2.6.2 Competition Between Scavenging and Recombination; 2.7 Spin-Controlled Reactions; 2.7.1 Recovering Boundary Model; References; 3 Spin Dynamics; 3.1 Introduction; 3.2 Stochastic Liouville Theory; 3.3 Coherent Spin Evolution; 3.3.1 Zeeman Interaction; 3.3.2 Hyperfine Interaction; 3.3.3 Exchange Interaction; 3.4 Incoherent Spin Evolution; 3.4.1 Bloch Equations; 3.4.2 Solomon Equations; 3.4.3 Redfield Theory; 3.4.4 Measuring Spin Relaxation; 3.4.5 Spin-Locking; 3.5 Radical Pair Mechanism; 3.5.1 Introduction
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3.5.2 Radical-Triplet Pair Mechanism3.5.3 Zero Field Splitting; 3.5.4 Chemically Induced Dynamic Nuclear Polarisation; 3.5.5 Chemically Induced Dynamic Electron Polarisation; 3.5.6 S-T0 Mixing; 3.5.7 S-T-1 Mixing; 3.6 Triplet Mechanism; 3.7 Magnetic Field Effect; 3.7.1 Low Field Effect; 3.7.2 Quantum Beats; 3.7.3 Magnetic Effect on Reaction Yield; 3.7.4 Optically Detected Magnetic Resonance; 3.7.5 Reaction Yield Detected Magnetic Resonance; 3.8 Summary; References; 4 Simulation Techniques and Development; 4.1 Introduction; 4.2 Random Number Generation
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4.3 Monte Carlo Random Flights Simulation4.3.1 Introduction; 4.3.2 Brownian Bridge Probability; 4.3.3 Reflection; 4.3.4 New Variable Time Step Algorithm; 4.3.5 Partially Diffusion Controlled Reactions; 4.3.6 Exact Simulation of Sample Paths; 4.4 Independent Reaction Times; 4.4.1 Introduction; 4.4.2 Diffusion Controlled Reactions: Neutral Species; 4.4.3 Partially Diffusion Controlled Reactions: Neutral Species; 4.4.4 Ionic Species; 4.5 Hybrid Simulation Package; 4.5.1 Choice of the Critical Boundary; 4.6 Slice Simulation Package
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4.6.1 Situation 1: Mean Exit Time Between Slices for Neutral Species
Additional Edition:
9783319062716
Additional Edition:
Druckausg. 978-331-90627-1-6
Language:
English
DOI:
10.1007/978-3-319-06272-3
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