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Structure Formation in the Crystallization and Annealing of Tetracontane Nanoparticles
Author(s) -
VaoSoongnern Visit,
Xu Guoqiang,
Mattice Wayne L.
Publication year - 2004
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200300048
Subject(s) - crystallization , nanoparticle , annealing (glass) , materials science , crystallography , crystal structure , colloidal crystal , monte carlo method , chemical physics , crystal (programming language) , colloid , nanotechnology , thermodynamics , chemistry , physics , statistics , mathematics , computer science , programming language , composite material
Summary: Crystallization, melting and annealing of nanoparticles of tetracontane were simulated via a Monte Carlo method on the second nearest neighbor diamond (2nnd) lattice by including short‐ and long‐range interactions. Nanoparticles can be obtained from an equilibrated tetracontane melt by increasing three periodic lengths to values that are effectively infinite. Nanoparticles, which contain 155 chains of C 40 H 82 , have been produced. After a deep quench from 473 K to 298 K, the crystallization process was investigated by the evolution of the density profile, fraction of bonds in the trans state, and the orientational order parameter. The vicinity of the center is less dense and less well ordered than portions of the nanoparticle located further from the center. The crystals form first in the region close to the surface. Each nanoparticle usually contains multiple crystalline domains. A melting phenomenon was observed at a temperature about 365 K when the nanoparticle crystal was heated. Annealing of the multiple domain crystal at 360 K can transform the structure to a more regular one without a grain boundary.Snapshot of the final structure containing a single domain crystal after 20 million MCS.