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Revision 3483 by chuckv, Tue Jan 13 14:39:50 2009 UTC vs.
Revision 3496 by chuckv, Wed Apr 8 19:13:41 2009 UTC

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1 < \contentsline {chapter}{FIGURES}{v}
2 < \contentsline {chapter}{TABLES}{ix}
3 < \contentsline {chapter}{ACKNOWLEDGMENTS}{x}
4 < \contentsline {chapter}{CHAPTER\ 1:\ INTRODUCTION AND BACKGROUND}{1}
5 < \contentsline {section}{\numberline {1.1}INTRODUCTION}{1}
6 < \contentsline {section}{\numberline {1.2}COMPUTER SIMULATION METHODS}{1}
7 < \contentsline {subsection}{\numberline {1.2.1}EMPIRICAL ENERGY FUNCTIONS}{3}
8 < \contentsline {section}{\numberline {1.3}THE LENNARD-JONES FORCE FIELD}{6}
9 < \contentsline {section}{\numberline {1.4}METALLIC POTENTIALS}{7}
10 < \contentsline {subsection}{\numberline {1.4.1}EMBEDDED ATOM METHOD}{10}
11 < \contentsline {subsection}{\numberline {1.4.2}TIGHT-BINDING FORMULATION}{15}
12 < \contentsline {section}{\numberline {1.5}INTEGRATING EQUATIONS OF MOTION}{18}
13 < \contentsline {subsection}{\numberline {1.5.1}VERLET AND DLM METHODS OF INTEGRATION}{21}
14 < \contentsline {subsection}{\numberline {1.5.2}LANGEVIN DYNAMICS}{22}
15 < \contentsline {section}{\numberline {1.6}PARALLEL MOLECULAR DYNAMICS}{22}
16 < \contentsline {chapter}{CHAPTER\ 2:\ COMPARING MODELS FOR DIFFUSION IN SUPERCOOLED LIQUIDS: THE EUTECTIC COMPOSITION OF THE AG-CU ALLOY}{23}
17 < \contentsline {section}{\numberline {2.1}THEORY}{25}
18 < \contentsline {subsection}{\numberline {2.1.1}ZWANZIG'S MODEL}{25}
19 < \contentsline {subsection}{\numberline {2.1.2}THE {\sc ctrw} MODEL}{26}
20 < \contentsline {subsection}{\numberline {2.1.3}THE CAGE CORRELATION FUNCTION}{28}
21 < \contentsline {section}{\numberline {2.2}COMPUTATIONAL DETAILS}{29}
22 < \contentsline {section}{\numberline {2.3}RESULTS}{31}
23 < \contentsline {subsection}{\numberline {2.3.1}DIFFUSIVE TRANSPORT AND EXPONENTIAL DECAY}{35}
24 < \contentsline {subsection}{\numberline {2.3.2}NON-DIFFUSIVE TRNASPORT AND NON-EXPONENTIAL DECAY}{38}
25 < \contentsline {section}{\numberline {2.4}DISCUSSION}{41}
26 < \contentsline {chapter}{CHAPTER\ 3:\ SIZE DEPENDENT SPONTANEOUS ALLOYING OF AU-AG NANOPARTICLES}{42}
27 < \contentsline {chapter}{CHAPTER\ 4:\ BREATHING MODE DYNAMICS AND ELASTIC PROPERTIES OF GOLD NANOPARTICLES}{44}
28 < \contentsline {section}{\numberline {4.1}COMPUTATIONAL DETAILS}{45}
29 < \contentsline {subsection}{\numberline {4.1.1}SIMULATION METHODOLOGY}{45}
30 < \contentsline {subsection}{\numberline {4.1.2}ANALYSIS}{46}
31 < \contentsline {section}{\numberline {4.2}RESULTS}{51}
32 < \contentsline {subsection}{\numberline {4.2.1}THE BULK MODULUS AND HEAT CAPACITY}{51}
33 < \contentsline {subsection}{\numberline {4.2.2}BREATHING MODE DYNAMICS}{53}
34 < \contentsline {section}{\numberline {4.3}DISCUSSION}{54}
35 < \contentsline {subsection}{\numberline {4.3.1}MELTED AND PARTIALLY-MELTED PARTICLES}{57}
36 < \contentsline {chapter}{CHAPTER\ 5:\ GLASS FORMATION IN METALLIC NANOPARTICLES}{59}
37 < \contentsline {section}{\numberline {5.1}INTRODUCTION}{59}
38 < \contentsline {section}{\numberline {5.2}COMPUTATIONAL METHODOLOGY}{64}
39 < \contentsline {subsection}{\numberline {5.2.1}INITIAL GEOMETRIES AND HEATING}{64}
40 < \contentsline {subsection}{\numberline {5.2.2}MODELING RANDOM ALLOY AND CORE SHELL PARTICLES IN SOLUTION PHASE ENVIRONMENTS}{65}
41 < \contentsline {subsection}{\numberline {5.2.3}POTENIALS FOR CLASSICAL SIMULATIONS OF BIMETALLIC NANOPARTICLES}{70}
42 < \contentsline {section}{\numberline {5.3}ANALYSIS}{72}
43 < \contentsline {section}{\numberline {5.4}CONCLUSIONS}{84}
1 > \contentsline {chapter}{FIGURES}{v}{chapter*.3}
2 > \contentsline {chapter}{TABLES}{ix}{chapter*.4}
3 > \contentsline {chapter}{ACKNOWLEDGMENTS}{x}{chapter*.5}
4 > \contentsline {chapter}{{CHAPTER\ 1: INTRODUCTION AND BACKGROUND}}{1}{chapter.1}
5 > \contentsline {section}{\numberline {1.1}Introduction}{1}{section.1.1}
6 > \contentsline {section}{\numberline {1.2}Computer Simulation Methods}{3}{section.1.2}
7 > \contentsline {subsection}{\numberline {1.2.1}Empirical Energy Functions}{5}{subsection.1.2.1}
8 > \contentsline {section}{\numberline {1.3}The Lennard-Jones Force Field}{8}{section.1.3}
9 > \contentsline {section}{\numberline {1.4}Metallic Potentials}{9}{section.1.4}
10 > \contentsline {subsection}{\numberline {1.4.1}Embedded Atom Method}{12}{subsection.1.4.1}
11 > \contentsline {subsection}{\numberline {1.4.2}Tight-Binding Formulation}{18}{subsection.1.4.2}
12 > \contentsline {section}{\numberline {1.5}Integrating Equations of Motion}{22}{section.1.5}
13 > \contentsline {subsection}{\numberline {1.5.1}Verlet Method of Intergration}{24}{subsection.1.5.1}
14 > \contentsline {subsection}{\numberline {1.5.2}Langevin Dynamics}{27}{subsection.1.5.2}
15 > \contentsline {section}{\numberline {1.6}Parallel Molecular Dynamics}{29}{section.1.6}
16 > \contentsline {chapter}{{CHAPTER\ 2: COMPARING MODELS FOR DIFFUSION IN SUPERCOOLED LIQUIDS: THE EUTECTIC COMPOSITION OF THE Ag-Cu ALLOY}}{31}{chapter.2}
17 > \contentsline {section}{\numberline {2.1}Theory}{33}{section.2.1}
18 > \contentsline {subsection}{\numberline {2.1.1}Zwanzig's Model}{33}{subsection.2.1.1}
19 > \contentsline {subsection}{\numberline {2.1.2}The {\sc ctrw} Model}{35}{subsection.2.1.2}
20 > \contentsline {subsection}{\numberline {2.1.3}The Cage Correlation Function}{37}{subsection.2.1.3}
21 > \contentsline {section}{\numberline {2.2}Computational Details}{38}{section.2.2}
22 > \contentsline {section}{\numberline {2.3}Results}{40}{section.2.3}
23 > \contentsline {subsection}{\numberline {2.3.1}Diffusive Transport and Exponential Decay}{45}{subsection.2.3.1}
24 > \contentsline {subsection}{\numberline {2.3.2}Non-Diffusive Transport and Non-Exponential Decay}{48}{subsection.2.3.2}
25 > \contentsline {section}{\numberline {2.4}Discussion}{52}{section.2.4}
26 > \contentsline {chapter}{{CHAPTER\ 3: SIZE DEPENDENT SPONTANEOUS ALLOYING OF Au-Ag NANOPARTICLES}}{54}{chapter.3}
27 > \contentsline {section}{\numberline {3.1}Background and Methodology}{55}{section.3.1}
28 > \contentsline {subsection}{\numberline {3.1.1}Computational Methodology}{57}{subsection.3.1.1}
29 > \contentsline {section}{\numberline {3.2}Computational Results}{60}{section.3.2}
30 > \contentsline {chapter}{{CHAPTER\ 4: BREATHING MODE DYNAMICS AND ELASTIC PROPERTIES OF GOLD NANOPARTICLES}}{66}{chapter.4}
31 > \contentsline {section}{\numberline {4.1}Computational Details}{67}{section.4.1}
32 > \contentsline {subsection}{\numberline {4.1.1}Simulation Methodology}{67}{subsection.4.1.1}
33 > \contentsline {subsection}{\numberline {4.1.2}Analysis}{68}{subsection.4.1.2}
34 > \contentsline {section}{\numberline {4.2}Results}{74}{section.4.2}
35 > \contentsline {subsection}{\numberline {4.2.1}The Bulk Modulus and Heat Capacity}{74}{subsection.4.2.1}
36 > \contentsline {subsection}{\numberline {4.2.2}Breathing Mode Dynamics}{77}{subsection.4.2.2}
37 > \contentsline {section}{\numberline {4.3}Discussion}{80}{section.4.3}
38 > \contentsline {subsection}{\numberline {4.3.1}Melted and Partially-Melted Particles}{81}{subsection.4.3.1}
39 > \contentsline {chapter}{{CHAPTER\ 5: GLASS FORMATION IN METALLIC NANOPARTICLES}}{84}{chapter.5}
40 > \contentsline {section}{\numberline {5.1}Introduction}{84}{section.5.1}
41 > \contentsline {section}{\numberline {5.2}Computer Methodology}{89}{section.5.2}
42 > \contentsline {subsection}{\numberline {5.2.1}Initial Geometries and Heating}{89}{subsection.5.2.1}
43 > \contentsline {subsection}{\numberline {5.2.2}Modeling Random Alloy and Core Shell Particles in Solution Phase Environments}{90}{subsection.5.2.2}
44 > \contentsline {subsection}{\numberline {5.2.3}Potential For Simulations of Bimetallic Nanoparticles}{95}{subsection.5.2.3}
45 > \contentsline {section}{\numberline {5.3}Analysis}{98}{section.5.3}
46 > \contentsline {section}{\numberline {5.4}Conclusions}{113}{section.5.4}
47 > \contentsline {chapter}{{CHAPTER\ 6: CURRENT WORK AND CONCLUSIONS}}{116}{chapter.6}
48 > \contentsline {section}{\numberline {6.1}Constant Pressure Langevin Dynamics}{116}{section.6.1}
49 > \contentsline {section}{\numberline {6.2}Angular Water-Metal Potential}{121}{section.6.2}
50 > \contentsline {section}{\numberline {6.3}Conclusions}{126}{section.6.3}
51 > \contentsline {chapter}{BIBLIOGRAPHY}{129}{appendix*.6}

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