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Seeking kinetic pathways relevant to the structural evolution of metal nanoparticles

DSpace at IIT Bombay

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Title Seeking kinetic pathways relevant to the structural evolution of metal nanoparticles
 
Creator HALDAR, P
CHATTERJEE, A
 
Subject CLUSTER-EXPANSION MODEL
DIFFUSION
SURFACES
MECHANISM
CATALYSTS
CU
SIMULATION
SYSTEMS
GOLD
AG
molecular dynamics
kinetic Monte Carlo
nanoparticles
kinetic pathways
 
Description Understanding the kinetic pathways that cause metal nanoparticles to structurally evolve over time is essential for predicting their shape and size distributions and catalytic properties. Consequently, we need detailed kinetic models that can provide such information. Most kinetic Monte Carlo models used for metal systems contain a fixed catalogue of atomic moves; the catalogue is largely constructed based on our physical understanding of the material. In some situations, it is possible that an incorrect picture of the overall dynamics is obtained when kinetic pathways that are relevant to the dynamics are missing from the catalogue. Hence, a computational framework that can systematically determine the relevant pathways is required. This work intends to fulfil this requirement. Examples involving an Ag nanoparticle are studied to illustrate howmolecular dynamics (MD) calculations can be employed to find the relevant pathways in a system. Since pathways that are unlikely to be selected at short timescales can become relevant at longer times, the accuracy of the catalogue is maintained by continually seeking these pathways using MD. We discuss various aspects of our approach, namely, defining the relevance of atomicmoves to the dynamics and determining when additional MD is required to ensure the desired accuracy, as well as physical insights into the Ag nanoparticle.
 
Publisher IOP PUBLISHING LTD
 
Date 2016-01-15T08:21:12Z
2016-01-15T08:21:12Z
2015
 
Type Article
 
Identifier MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23(2)
0965-0393
1361-651X
http://dx.doi.org/10.1088/0965-0393/23/2/025002
http://dspace.library.iitb.ac.in/jspui/handle/100/18151
 
Language en