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Title: Calculation of critical nucleation rates by the persistent embryo method: application to quasi hard sphere models

Abstract

Here, we study the crystal nucleation of the Weeks–Chandler–Andersen (WCA) model, using the recently introduced persistent embryo method (PEM). The method provides detailed characterization of pre-critical, critical and post-critical nuclei, as well as nucleation rates that compare favorably with those obtained using other methods (umbrella sampling, forward flux sampling or seeding). We further map our results to a hard sphere model allowing comparison with other existing predictions. Implications for experiments are also discussed.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [2]; ORCiD logo [1];  [1];  [3]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Ames Lab., Ames, IA (United States)
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States); Univ. of Science and Technology of China, Hefei (China)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1481872
Alternate Identifier(s):
OSTI ID: 1481040
Report Number(s):
IS-J-9782
Journal ID: ISSN 1744-683X; SMOABF
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Soft Matter
Additional Journal Information:
Journal Name: Soft Matter; Journal ID: ISSN 1744-683X
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Ren, Shang, Sun, Yang, Zhang, Feng, Travesset, Alex, Wang, Cai -Zhuang, and Ho, Kai -Ming. Calculation of critical nucleation rates by the persistent embryo method: application to quasi hard sphere models. United States: N. p., 2018. Web. doi:10.1039/C8SM01415A.
Ren, Shang, Sun, Yang, Zhang, Feng, Travesset, Alex, Wang, Cai -Zhuang, & Ho, Kai -Ming. Calculation of critical nucleation rates by the persistent embryo method: application to quasi hard sphere models. United States. doi:10.1039/C8SM01415A.
Ren, Shang, Sun, Yang, Zhang, Feng, Travesset, Alex, Wang, Cai -Zhuang, and Ho, Kai -Ming. Mon . "Calculation of critical nucleation rates by the persistent embryo method: application to quasi hard sphere models". United States. doi:10.1039/C8SM01415A.
@article{osti_1481872,
title = {Calculation of critical nucleation rates by the persistent embryo method: application to quasi hard sphere models},
author = {Ren, Shang and Sun, Yang and Zhang, Feng and Travesset, Alex and Wang, Cai -Zhuang and Ho, Kai -Ming},
abstractNote = {Here, we study the crystal nucleation of the Weeks–Chandler–Andersen (WCA) model, using the recently introduced persistent embryo method (PEM). The method provides detailed characterization of pre-critical, critical and post-critical nuclei, as well as nucleation rates that compare favorably with those obtained using other methods (umbrella sampling, forward flux sampling or seeding). We further map our results to a hard sphere model allowing comparison with other existing predictions. Implications for experiments are also discussed.},
doi = {10.1039/C8SM01415A},
journal = {Soft Matter},
issn = {1744-683X},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 15, 2019
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