Simulation of Particle Adsorption onto a Polymer-Coated Surface Using the Dissipative Particle Dynamics Method

Gibson, Jonathan B.; Chen, Ke; Chynoweth, S.

doi:10.1006/jcis.1998.5734

Cited by 30 publications

(20 citation statements)

References 16 publications

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“…From its original formulation (15), it has now developed into a simulation model with a statistical mechanical basis (16,17). Applications of the technique include the determination of the phase behavior of polymer melts (17) and surfactant solutions (18), rheology of polymer solutions (19), spinodal decomposition (20,21), flow through model porous media (22), drop dynamics (23), and various aspects of colloidal suspensions: rheology (7,24), polymer adsorption (25), and depletion interactions (22). We will describe the basic model slightly differently than in (7,22,24); for more details we refer to (23,25).…”

Section: Dissipative Particle Dynamics Simulationmentioning

confidence: 99%

Rheology of Dilute Suspensions of Hard Platelike Colloids

Kooij

Boek

Philipse

2001

Journal of Colloid and Interface Science

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Section: Dissipative Particle Dynamics Simulationmentioning

confidence: 99%

Rheology of Dilute Suspensions of Hard Platelike Colloids

Kooij

Boek

Philipse

2001

Journal of Colloid and Interface Science

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“…In fact, DPD can be considered in terms of a development from molecular dynamics techniques, via Brownian dynamics (BD). 14 The method considers a system of pairwise, additive, symmetric forces between particles. The forces being pairwise means that momentum is conserved, i.e., if P is the total momentum of the system, theṅ…”

Section: The Dpd Simulation Methodsmentioning

confidence: 99%

The Equilibrium of a Velocity-Verlet Type Algorithm for DPD With Finite Time Steps

Gibson

Chen

Chynoweth

1999

Int. J. Mod. Phys. C

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Dissipative particle dynamics (DPD) originated as a tool for performing fluid dynamics simulations of complex fluids and amongst other things has been used to simulate dilute polymer solutions. The technique employed an Euler time-stepping technique up until recently, when a velocity-Verlet type algorithm was proposed. This paper presents a more accurate velocity-Verlet and analyses the equilibrium properties of this new technique for finite time-steps. An expression for the temperature in terms of the basic DPD parameters is derived for this scheme. Int. J. Mod. Phys. C 1999.10:241-261. Downloaded from www.worldscientific.com by FLINDERS UNIVERSITY LIBRARY on 02/07/15. For personal use only.

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“…The theta-solvent condition (random coil conformation) occurs at z ¼ 0. The solvency between water and PAM was set to 2 0.02 to reflect the water-soluble nature of the polymer [23]. The other force constants were scaled based on previously reported values by Qian et al [26].…”

Section: Pam In An Aqueous Solutionmentioning

confidence: 99%

“…The equilibrium bond length ranging from 0 to 0.85r c has been adopted for a polymer molecule [20,23,28,29]. This harmonic spring can also be used as a 'bond' in a rigid particle.…”

Section: Overviewmentioning

confidence: 99%

“…The force constant between unlike beads, a ij , was determined as [37], a ij ¼ a ii þ 3.268·x ij , where a ii is the force constant between like beads, and x ij is the Flory -Huggins parameter which is 0.48^0.01 for the given polymer in water at 308C [35]. The force constant was also calculated based on the solvency of each component as [23,38], a ij ¼ a ii (1 þ z), where z is the solvency of the solvent. The theta-solvent condition (random coil conformation) occurs at z ¼ 0.…”

Section: Pam In An Aqueous Solutionmentioning

confidence: 99%

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Responsive polymer conformation and resulting permeability of clay–polymer nanocomposites

Kim

Palomino

Colina

2012

Molecular Simulation

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Changes in conformation are inherently critical to the behaviour of tunable clay -polymer nanocomposites (CPNs), including swelling potential and permeability. We investigated the conformational behaviour of a pH-responsive polymer and an expandable clay through dissipative particle dynamics (DPD) and pressurised permeability tests. Three different conditions were studied by DPD: (1) polymer in an aqueous solution, (2) polymer adsorbed on a clay surface and (3) polymer sandwiched between two clay surfaces. Pressurised permeability tests were conducted to investigate the pH-dependency of the CPN material. DPD simulations showed extended conformation of the polymer at high pH resulting in large interlayer spacing. Contracted coil conformation of the polymer led to small interlayer spacing at low pH. Intermediate conformation (expanded coil) and interlayer spacing were observed at pH near the pK a value of the polymer. Swelling of the CPN increased with increasing pH resulting in permeability reduction. The combined results of the experimental permeability tests and DPD simulations indicate that as the interlayer spacing increased with increasing pH, the permeability of CPN decreased. Thus, conformational changes of polymer molecules can be related to swelling potential of CPN and its tunability predicted as a function of pH for a desirable minimal permeability.

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Simulation of Particle Adsorption onto a Polymer-Coated Surface Using the Dissipative Particle Dynamics Method

Cited by 30 publications

References 16 publications

Rheology of Dilute Suspensions of Hard Platelike Colloids

Rheology of Dilute Suspensions of Hard Platelike Colloids

The Equilibrium of a Velocity-Verlet Type Algorithm for DPD With Finite Time Steps

Responsive polymer conformation and resulting permeability of clay–polymer nanocomposites

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