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:
-
- National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
- Univ. of Delaware, Newark, DE (United States). Center for Neutron Science and Department of Chemical and Biomolecular Engineering
- 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}
}
Web of Science
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Works referencing / citing this record:
Dynamic arrest of adhesive hard rod dispersions
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