Molecular Aspects on the Dissolution and

Molecular Aspects on the Dissolution and Nucleation of Ionic Crystals in Water... 

MOLECULAR ASPECTS ON THE DISSOLUTION AND NUCLEATION OF IONIC CRYSTALS IN WATER... 

Part of the power of molecular modeling lies in its ability to isolate aspects of a phenomenon in ways that are simply not possible by experiment. The effects of bond energy on the dissolution or surface diffusion allows one to turn off surface diffusion, for example, to quantitatively determine what effect it has on the dissolution rate and the resulting nanostructure. This example is one of many in which the dependence of critical parameters on the atomistic and molecular composition, as well as the local structure, including defects, can be determined. The insights that such calculations can provide into the overall thermodynamic, mechanical, and kinetic properties of a system are substantial. 

The primary aim of this book is to provide readers interested in solid sample pretreatment with an overview of available techniques for development of this step of the analytical process. The title of the book is intended to reflect that it is mainly concerned with the dissolution or removal of target analytes from solid samples. Once they have selected the technique most closely fitting their intended purpose, readers can obtain a deeper knowledge about the technique of choice in the specialized literature — in fact, providing a thorough description of each of the wide variety of sample pretreatment techniques available at present was obviously outside the scope of a book like this. In fact, only those aspects that can be illustrated with reasonable concision are dealt with specifically in it. For identical reasons, the book does not touch on the subsequent steps of the analytical process. The authors therefore assume that the reader will be acquainted with the general principles of chromatography in its different variants, as well as with those of commonplace molecular optical and electroanalytical techniques, and atomic and mass spectrometries. 

Kinetic Aspects The kinetics of 2D phase formation and dissolution of organic adlayers were mostly studied by i—t, q —t or C-t single or multiple potential step experiments, and analyzed on the basis of macroscopic models according to strategies described in Chapter 3.3.3. Only rather recently, modern in situ techniques such as STM [20, 201, 453, 478, 479, 484, 487, 488] and time-resolved infrared spectroscopy (SEIRAS) [475,476] were applied to study structural aspects of these phase transitions at a molecular or atomistic level. 

Chapters 18-21 discuss core-shell and advanced Pt alloy catalysts (which also can be considered to have a core-shell structure). Chapter 18 studies the fundamentals of Pt core-shell catalysts synthesized by selective removal of transition metals from transition metal-rich Pt alloys. Chapter 19 outlines the advances of core-shell catalysts synthesized by both electrochemical and chemical methods. The performance, durability, and challenges of core-shell catalyst in fuel cell applications are also discussed. Chapter 20 reviews the recent analyses of the various aspects intrinsic to the core-shell structure including surface segregation, metal dissolution, and catalytic activity, using DFT, molecular dynamics, and kinetic Monte Carlo. Chapter 21 presents the recent understanding of activity dependences on specific sites and local strains in the surface of bulk and core-shell nanoparticle based on DFT calculation results. 

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