A slip-spring framework to study relaxation dynamics of entangled wormlike micelles with kinetic Monte Carlo algorithm

Pahari, Silabrata; Bhadriraju, Bhavana; Akbulut, Mustafa; Kwon, Joseph Sang-Il

doi:10.1016/j.jcis.2021.05.032

A slip-spring framework to study relaxation dynamics of entangled wormlike micelles with kinetic Monte Carlo algorithm

Journal Article · Tue May 11 00:00:00 EDT 2021 · Journal of Colloid and Interface Science

DOI:https://doi.org/10.1016/j.jcis.2021.05.032· OSTI ID:1977262

Pahari, Silabrata ^[1]; Bhadriraju, Bhavana ^[2]; Akbulut, Mustafa ^[2]; Kwon, Joseph Sang-Il ^[2]

Texas A & M Univ., College Station, TX (United States); OSTI
Texas A & M Univ., College Station, TX (United States)

Hypothesis: Wormlike micelles (WLMs) formed due to the self-assembly of amphiphiles in aqueous solution have similar viscoelastic properties as polymers. Owing to this similarity, in this work, it is postulated that kinetic Monte Carlo (kMC) sampling of slip-springs dynamics, which is able to model the rheology of polymers, can also be extended to capture the relaxation dynamics of WLMs. Theory: The proposed modeling framework considers the following relaxation mechanisms: reptation, union-scission, and constraint release. Specifically, each of these relaxation mechanisms is simulated as separate kMC events that capture the relaxation dynamics while considering the living nature of WLMs within the slip-spring framework. As a case study, the model is implemented to a system of sodium oleate and sodium chloride to predict the linear rheology and the characteristic relaxation times associated with the individual relaxation mechanisms at different pH and salt concentrations. Findings: Linear rheology predictions were found to be in good agreement with experimental data. Furthermore, the calculated relaxation times highlighted that reptation contributed to a continuous increase in viscosity while union-scission contributed to the decrease in viscosity of WLM solutions at a higher salinity and pH. Finally, this manifests the proposed model’s capability to provide insights into the key processes governing WLM’s rheology.

View Accepted Manuscript (DOE)

Research Organization:: American Institute of Chemical Engineers (AIChE), New York, NY (United States); Texas A & M Univ., College Station, TX (United States). Texas A & M Engineering Experiment Station

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); National Science Foundation (NSF)

Grant/Contract Number:: EE0007888; FE0031778

OSTI ID:: 1977262

Alternate ID(s):: OSTI ID: 1787094

Journal Information:: Journal of Colloid and Interface Science, Journal Name: Journal of Colloid and Interface Science Journal Issue: C Vol. 600; ISSN 0021-9797

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Chemistry
Kinetic Monte Carlo
Linear rheology
Relaxation dynamics
Slip-spring framework
Wormlike micelles

A slip-spring framework to study relaxation dynamics of entangled wormlike micelles with kinetic Monte Carlo algorithm

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References (42)

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