Kinetic Model for Layer-by-Layer Crystal Growth in Chain Molecules
Name
ma2015-02758h_ms_clean.pdf
Size
1.32 MB
Format
Adobe PDF
Checksum (MD5)
f0250b3537398d8df26e075065dff114
Author(s)
Bourque, Alexander Jules
Rutledge, Gregory C
Date Issued
May 2016
Journal
Macromolecules
Publisher
American Chemical Society (ACS)
Citation
Bourque, Alexander J., and Gregory C. Rutledge. “Kinetic Model for Layer-by-Layer Crystal Growth in Chain Molecules.” Macromolecules 49, 10 (May 2016): 3956–3964 © 2016 American Chemical Society
Version
Author's final manuscript
Abstract
A kinetic model is proposed to describe the structure and rate of advancement of the growth front during crystallization. Solidification occurs through the mechanisms of surface nucleation and lateral spreading of the solid phase within layers in the vicinity of the growth front. The transformation from liquid to solid within each layer is described by an equation similar to the two-dimensional variant of the Johnson–Mehl–Avrami (JMA) equation, but in which the finite size and shape of the critical nucleus and the dynamic evolution of the solid fraction of the underlying layers are taken into account. Connection to the regime theory of Hoffman and co-workers, for surface nucleation and spreading in one or two dimensions, is also made. Given only molecular level information regarding surface nucleation rates, lateral spreading rates, and critical surface nucleus geometry, the resulting set of coupled nonlinear equations for solidification in each layer is numerically integrated in time to obtain the structure and rate of advancement of the growth front, for arbitrarily large systems and long times. Using this kinetic model with input parameters obtained from molecular dynamics simulations, a multiscale modeling analysis of crystal growth in n-pentacontane (C50) is performed.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1021/acs.macromol.5b02758
