Mesoscale modeling of shear-thinning polymer solutions. 2014

I S Santos de Oliveira, and B W Fitzgerald, and W K den Otter, and W J Briels
Computational Biophysics, University of Twente, P.O. Box 217, 7500 AE, Enschede, The Netherlands.

We simulate the linear and nonlinear rheology of two different viscoelastic polymer solutions, a polyisobutylene solution in pristane and an aqueous solution of hydroxypropylcellulose, using a highly coarse-grained approach known as Responsive Particle Dynamics (RaPiD) model. In RaPiD, each polymer has originally been depicted as a spherical particle with the effects of the eliminated degrees of freedom accounted for by an appropriate free energy and transient pairwise forces. Motivated by the inability of this spherical particle representation to entirely capture the nonlinear rheology of both fluids, we extended the RaPiD model by introducing a deformable particle capable of elongation. A Finite-Extensible Non-Linear Elastic potential provides a free energy penalty for particle elongation. Upon disentangling, this deformability allows more time for particles to re-entangle with neighbouring particles. We show this process to be integral towards recovering the experimental nonlinear rheology, obtaining excellent agreement. We show that the nonlinear rheology is crucially dependent upon the maximum elongation and less so on the elasticity of the particles. In addition, the description of the linear rheology has been retained in the process.

UI MeSH Term Description Entries
D008956 Models, Chemical Theoretical representations that simulate the behavior or activity of chemical processes or phenomena; includes the use of mathematical equations, computers, and other electronic equipment. Chemical Models,Chemical Model,Model, Chemical
D011090 Polyenes Hydrocarbons with more than one double bond. They are a reduced form of POLYYNES. Cumulenes
D011108 Polymers Compounds formed by the joining of smaller, usually repeating, units linked by covalent bonds. These compounds often form large macromolecules (e.g., BIOPOLYMERS; PLASTICS). Polymer
D002482 Cellulose A polysaccharide with glucose units linked as in CELLOBIOSE. It is the chief constituent of plant fibers, cotton being the purest natural form of the substance. As a raw material, it forms the basis for many derivatives used in chromatography, ion exchange materials, explosives manufacturing, and pharmaceutical preparations. Alphacel,Avicel,Heweten,Polyanhydroglucuronic Acid,Rayophane,Sulfite Cellulose,alpha-Cellulose,Acid, Polyanhydroglucuronic,alpha Cellulose
D003198 Computer Simulation Computer-based representation of physical systems and phenomena such as chemical processes. Computational Modeling,Computational Modelling,Computer Models,In silico Modeling,In silico Models,In silico Simulation,Models, Computer,Computerized Models,Computer Model,Computer Simulations,Computerized Model,In silico Model,Model, Computer,Model, Computerized,Model, In silico,Modeling, Computational,Modeling, In silico,Modelling, Computational,Simulation, Computer,Simulation, In silico,Simulations, Computer
D004548 Elasticity Resistance and recovery from distortion of shape.
D000465 Algorithms A procedure consisting of a sequence of algebraic formulas and/or logical steps to calculate or determine a given task. Algorithm
D012212 Rheology The study of the deformation and flow of matter, usually liquids or fluids, and of the plastic flow of solids. The concept covers consistency, dilatancy, liquefaction, resistance to flow, shearing, thixotrophy, and VISCOSITY. Flowmetry,Velocimetry,Velocimetries
D012996 Solutions The homogeneous mixtures formed by the mixing of a solid, liquid, or gaseous substance (solute) with a liquid (the solvent), from which the dissolved substances can be recovered by physical processes. (From Grant & Hackh's Chemical Dictionary, 5th ed) Solution
D014783 Viscosity The resistance that a gaseous or liquid system offers to flow when it is subjected to shear stress. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 6th ed) Viscosities

Related Publications

I S Santos de Oliveira, and B W Fitzgerald, and W K den Otter, and W J Briels
November 2006, The Journal of chemical physics,
I S Santos de Oliveira, and B W Fitzgerald, and W K den Otter, and W J Briels
October 2011, The Journal of chemical physics,
I S Santos de Oliveira, and B W Fitzgerald, and W K den Otter, and W J Briels
May 2022, Physical review. E,
I S Santos de Oliveira, and B W Fitzgerald, and W K den Otter, and W J Briels
January 2011, Macromolecules,
I S Santos de Oliveira, and B W Fitzgerald, and W K den Otter, and W J Briels
October 2022, Polymers,
I S Santos de Oliveira, and B W Fitzgerald, and W K den Otter, and W J Briels
January 2016, PloS one,
I S Santos de Oliveira, and B W Fitzgerald, and W K den Otter, and W J Briels
November 2023, Polymers,
I S Santos de Oliveira, and B W Fitzgerald, and W K den Otter, and W J Briels
October 2008, The journal of physical chemistry. B,
I S Santos de Oliveira, and B W Fitzgerald, and W K den Otter, and W J Briels
October 2022, Polymers,
I S Santos de Oliveira, and B W Fitzgerald, and W K den Otter, and W J Briels
July 2016, Biomicrofluidics,
Copied contents to your clipboard!