Review of multi-scale particulate simulation of the rheology of wormlike micellar fluids

Padding, JT Johan; Briels, Willem J.; Stukan, M. R.; Boek, Edo S.

doi:10.1039/b911329k

Cited by 32 publications

(27 citation statements)

References 42 publications

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“…The number and size of these aggregates depends on a few physical parameters such as the number of arms per star, the fraction of functionalized monomers and the strength of the attractive interaction, 65 i.e., f, a and l. The number of patches increases with the functionality f of the star for a fixed value of the attraction strength l. Since our aim is to assemble polymer-based networks, it is wise to choose as building blocks BCSs that do not form one single patch at infinite dilution, the so called watermelon configutation, 63 since these stars are likely to only further assemble into micelles upon increasing the concentration. 46,69 Even when these micelles open up and form inter-micellar connections as concentration increases, 72 the resulting connected networks have the form of assemblies of wormlike micelles 80,81 interconnected via individual polymeric arms, 82,83 as we also confirmed in the present work.…”

Section: Network Structure and Pair Correlationssupporting

confidence: 79%

Self-organization of gel networks formed by block copolymer stars

2019

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The equilibrium properties of block copolymer star networks (BCS) are studied via computer simulations.We employ both molecular dynamics and multiparticle collisional dynamics simulations to investigate the self-organization of BCS with f = 9 functionalized arms close to their overlap concentrations under conditions of different fractions of functionalization and varying attraction strength. We find three distinct macroscopic self-organized states depending on fraction of attractive end-monomers and the strength of the attraction. At weak attractions, ergodic, diffusive liquids result, with short-lived bonds between the stars. As the attraction strength grows, the whole system forms a percolating cluster, while at the same time the individual molecules are diffusive. Finally, arrested gels emerge when the attractions become strong. The conformation of the BCS in these solutions is found to be strongly affected by the concentration, with the stars assuming typically spherical, open configurations in seeking to maximize inter-star associations as opposed to the inter-star collapse that results at infinite dilution, giving rise to strongly aspherical shapes and reduced sizes.

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Section: Network Structure and Pair Correlationssupporting

confidence: 79%

Self-organization of gel networks formed by block copolymer stars

2019

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“…Surfactant solutions forming wormlike micelles (WLMs) are widely used in home and personal care products (e.g., cosmetics and detergents) [Yang (2002)] and are becoming increasingly important in, e.g., enhanced oil recovery [Padding et al (2009)], agrochemical spraying [Xue et al (2008)], and drag reduction agents [Arora et al (2002); Li et al (2008); Hadri and Guillou (2010)]. Respective applications involve complex flow kinematics with strong extensional components, which can cause large and rapid deformation of the fluid microstructure.…”

Section: Introduction a General Remarksmentioning

confidence: 99%

Elongational deformation of wormlike micellar solutions

Sachsenheimer

Oelschlaeger

Müller

et al. 2014

Journal of Rheology

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We have investigated the uniaxial elongation behavior of six different wormlike micelle systems covering a broad range of surfactant concentrations cs and salt/surfactant ratios R using the capillary breakup elongational rheometry (CaBER). In the fast-breaking limit (high cs and R), filament lifetime tfil is controlled by the equilibrium shear modulus G0 and the breakage time λbr obtained from small oscillatory shear according to tfil/G0∝λbr2/3 and relaxation time ratios λe/λs≈1 are found. When reptation dominates (high cs, low R) λe/λs<1 is observed similar as for solutions of covalently bound polymers. In this concentration regime, the micellar structure seems not to be affected by the strong elongational flow. In contrast, high filament lifetimes up to 1000 s and λe/λs values up to 10 are observed at low cs irrespective of R. This indicates the formation of elongation-induced structures (EISs). A minimum viscosity and a minimum initial diameter are required for creating EIS. Additional filament stretching experiments indicate that a critical total deformation has to be exceeded for structure build-up. Finally, our experiments reveal a distinct difference regarding the dependence between solutions of linear and branched micelles of filament lifetime on viscosity suggesting that CaBER is a versatile means to distinguish between these structures.

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“…Aside from including a bending potential, there have now been a number of studies of the FENE model where the cutoff has been increased to include the attractive well, i.e., r cutoff =1.5∼2.5 σ. With the attractive well, the FENE model has been applied to study the glass transition temperature [127][128][129][130], scission and recombination in worm-like micelles and equilibrium polymers [131][132][133][134], surface tension [135], dielectric relaxation [136], polymer welding [137,138], strain hardening [121,122] and other properties.…”

mentioning

confidence: 99%

Challenges in Multiscale Modeling of Polymer Dynamics

et al. 2013

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The mechanical and physical properties of polymeric materials originate from the interplay of phenomena at different spatial and temporal scales. As such, it is necessary to adopt multiscale techniques when modeling polymeric materials in order to account for all important mechanisms. Over the past two decades, a number of different multiscale computational techniques have been developed that can be divided into three categories: (i) coarse-graining methods for generic polymers; (ii) systematic coarse-graining methods and (iii) multiple-scale-bridging methods. In this work, we discuss and compare eleven different multiscale computational techniques falling under these categories and assess them critically according to their ability to provide a rigorous link between polymer chemistry and rheological material properties. For each technique, the fundamental ideas and equations are introduced, and the most important results or predictions are shown and discussed. On the one hand, this review provides a comprehensive tutorial on multiscale computational techniques, which will be of interest to readers newly entering this field; on the other, it presents a critical discussion of the future opportunities and key challenges in the multiscale geometric mapping matrix between all-atomistic and coarse-grained models N number of monomers per chain N e entanglement length, which is the number of monomers between two entanglements n v number of polymer chains per unit volume n ij (n 0 (r ij )) entanglement number (at equilibrium) between particle pairs i and j p r , P R configurational probability distributions in all-atomistic and coarse-grained models, respectively R ee end-to-end distance of polymer chain R G radius of gyration of polymer chain s segment index/contour length variable along primitive chain S(q) single chain coherent dynamic scattering function Z number of entanglements per chain, defined as Z = N/N e α exponent in standard Mittag-Leffler function σ

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Review of multi-scale particulate simulation of the rheology of wormlike micellar fluids

Cited by 32 publications

References 42 publications

Self-organization of gel networks formed by block copolymer stars

Self-organization of gel networks formed by block copolymer stars

Elongational deformation of wormlike micellar solutions

Challenges in Multiscale Modeling of Polymer Dynamics

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