The Library
Lattice models of nucleation from solution.
Tools
Lifanov, Yuri (2017) Lattice models of nucleation from solution. PhD thesis, University of Warwick.
|
PDF
WRAP_Theses_Lifanov_2017.pdf - Submitted Version - Requires a PDF viewer. Download (2974Kb) | Preview |
Official URL: http://webcat.warwick.ac.uk/record=b3067956~S15
Abstract
In this work we consider nucleation in existing and novel lattice models of particles in solution, reviewing, testing and applying the modern methodology for free energy calculation and calculation of nucleation rates based on elements of classical nucleation, reaction rate and transition path theories. We introduce a multi-component lattice model where, at low temperatures, the solute phase can form three distinct solid structures, for which we accurately map the phase diagram, discussing the relevance of the model to the study of nucleation of polymorphic minerals. By analysing multi-dimensional free energy profiles, computed via a path sampling based Monte Carlo protocol, we demonstrate that solute precipitation in the developed model can proceed via nonclassical pathways, where the formation of nuclei of unstable solute phases is followed by their transformation into the thermodynamically preferred structure. Despite the existence of nonclassical nucleation pathways, we show that the conceptual framework of classical nucleation theory provides an adequate quantitative treatment of the nucleation process in our model over a broad range of parameter space.
Item Type: | Thesis (PhD) | ||||
---|---|---|---|---|---|
Subjects: | Q Science > QC Physics | ||||
Library of Congress Subject Headings (LCSH): | Nucleation, Lattice theory, Statistical mechanics, Lattice dynamics, Molecular dynamics -- Computer simulation | ||||
Official Date: | February 2017 | ||||
Dates: |
|
||||
Institution: | University of Warwick | ||||
Theses Department: | Department of Physics | ||||
Thesis Type: | PhD | ||||
Publication Status: | Unpublished | ||||
Supervisor(s)/Advisor: | Quigley, D. (David) ; Vorselaars, Bart ; Grosskinsky, Stefan | ||||
Sponsors: | Engineering and Physical Sciences Research Council ; University of Warwick. Complexity Science Doctoral Training Centre | ||||
Format of File: | |||||
Extent: | xix, 132 leaves : illustrations, charts | ||||
Language: | eng |
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |
Downloads
Downloads per month over past year