Monte Carlo simulation of cylinders with short-range attractions

Hatch, Harold W.; Mahynski, Nathan A.; Murphy, Ryan P.; Blanco, Marco A.; Shen, Vincent K.

doi:10.1063/1.5040252

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

Journal Article · Wed Sep 12 00:00:00 EDT 2018 · AIP Advances

DOI:https://doi.org/10.1063/1.5040252· OSTI ID:1471638

^[1];

^[2];

^[3]; Shen, Vincent K. ^[1]

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

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.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: National Institute of Standards and Technology (NIST); USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357; DMR-0520547; DMR-1508249

OSTI ID:: 1471638

Alternate ID(s):: OSTI ID: 1469733

Journal Information:: AIP Advances, Vol. 8, Issue 9; ISSN 2158-3226

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 6 works

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

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