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Title: Monte Carlo simulation of cylinders with short-range attractions

Abstract

Cylindrical or rod-like particles are promising materials for the applications of fillers in nanocomposite materials and additives to control rheological properties of colloidal suspensions. Recent advances in particle synthesis allows for cylinders to be manufactured with short-ranged attractions to study the gelation as a function of packing fraction, aspect ratio and attraction strength. In order to aid in the analysis of small-angle scattering experiments of rod-like particles, computer simulation methods were used to model these particles with specialized Monte Carlo algorithms and tabular superquadric potentials. The attractive interaction between neighboring rods increases with the amount of locally-accessible surface area, thus leading to patchy-like interactions. We characterize the clustering and percolation of cylinders as the attractive interaction increases from the homogenous fluid at relatively low attraction strength, for a variety of aspect ratios and packing fractions. Comparisons with the experimental scattering results are also presented, which are in agreement.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3];  [1]
  1. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
  2. Univ. of Delaware, Newark, DE (United States). Center for Neutron Science and Department of Chemical and Biomolecular Engineering
  3. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States); Univ. of Maryland, Rockville, MD (United States). Inst. for Bioscience and Biotechnology Research
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
National Institute of Standards and Technology (NIST); USDOE Office of Science (SC)
OSTI Identifier:
1471638
Alternate Identifier(s):
OSTI ID: 1469733
Grant/Contract Number:  
AC02-06CH11357; DMR-0520547; DMR-1508249
Resource Type:
Accepted Manuscript
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 8; Journal Issue: 9; Journal ID: ISSN 2158-3226
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
ENGLISH
Subject:
97 MATHEMATICS AND COMPUTING; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Statistical mechanics models; Anisotropic interactions; Thermodynamic states and processes; Monte Carlo methods; Statistical mechanics; Colloidal systems; Computer simulation

Citation Formats

Hatch, Harold W., Mahynski, Nathan A., Murphy, Ryan P., Blanco, Marco A., and Shen, Vincent K. Monte Carlo simulation of cylinders with short-range attractions. United States: N. p., 2018. Web. doi:10.1063/1.5040252.
Hatch, Harold W., Mahynski, Nathan A., Murphy, Ryan P., Blanco, Marco A., & Shen, Vincent K. Monte Carlo simulation of cylinders with short-range attractions. United States. https://doi.org/10.1063/1.5040252
Hatch, Harold W., Mahynski, Nathan A., Murphy, Ryan P., Blanco, Marco A., and Shen, Vincent K. Wed . "Monte Carlo simulation of cylinders with short-range attractions". United States. https://doi.org/10.1063/1.5040252. https://www.osti.gov/servlets/purl/1471638.
@article{osti_1471638,
title = {Monte Carlo simulation of cylinders with short-range attractions},
author = {Hatch, Harold W. and Mahynski, Nathan A. and Murphy, Ryan P. and Blanco, Marco A. and Shen, Vincent K.},
abstractNote = {Cylindrical or rod-like particles are promising materials for the applications of fillers in nanocomposite materials and additives to control rheological properties of colloidal suspensions. Recent advances in particle synthesis allows for cylinders to be manufactured with short-ranged attractions to study the gelation as a function of packing fraction, aspect ratio and attraction strength. In order to aid in the analysis of small-angle scattering experiments of rod-like particles, computer simulation methods were used to model these particles with specialized Monte Carlo algorithms and tabular superquadric potentials. The attractive interaction between neighboring rods increases with the amount of locally-accessible surface area, thus leading to patchy-like interactions. We characterize the clustering and percolation of cylinders as the attractive interaction increases from the homogenous fluid at relatively low attraction strength, for a variety of aspect ratios and packing fractions. Comparisons with the experimental scattering results are also presented, which are in agreement.},
doi = {10.1063/1.5040252},
journal = {AIP Advances},
number = 9,
volume = 8,
place = {United States},
year = {Wed Sep 12 00:00:00 EDT 2018},
month = {Wed Sep 12 00:00:00 EDT 2018}
}

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Cited by: 6 works
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Works referencing / citing this record:

Dynamic arrest of adhesive hard rod dispersions
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