Published Date: August 20th 2024
Page Length: 418
Language: English
ISBN: 978-1-80053-736-1
Price: £42.00
DOI: 10.38007/978-1-80053-736-1
This book is divided into five chapters, gradually exploring the transport characteristics of asymmetric electrolytes in confined geometry. The introduction section of Chapter 1 briefly introduces the basic concepts of computational chemistry and molecular dynamics, the overview of solid-state electrolytes, and the research methods of transport principles under constrained geometry, laying a theoretical foundation for subsequent chapters. The second chapter focuses on the basic theories of electrochemical desalination mechanism, asymmetric hybridization effect, and flexible supercapacitors, providing necessary background knowledge for understanding the behavior of asymmetric electrolytes. The third chapter is the core technical chapter of this book, which provides a detailed introduction to the basic principles, key parameter settings, dissipative particle dynamics simulation methods, and practical steps and techniques of molecular dynamics simulation technology. These contents provide strong technical support for the study of specific cases in subsequent chapters. The fourth and fifth chapters are the main research parts of this book. Chapter 4 provides an in-depth analysis of the behavior of asymmetric electrolytes in confined spaces, including the interactions between electrolyte molecules, the application of stochastic Euler Lagrange methods, and the correlation between GK motion correlation theory and conductivity, demonstrating the unique advantages of molecular dynamics models in revealing microscopic mechanisms. Chapter 5 further validates the accuracy and practicality of the theoretical model through three specific molecular dynamics simulation cases: multiphase transport of CO2 absorption reaction in polyelectrolytes, study of surface electronic structure and ion transport properties of LLTO, and exploration of ion transport behavior in solid-state nanopores. It also provides valuable reference for the application of asymmetric electrolytes in energy storage and conversion fields.