Dissipative Particle Dynamics Simulations of Polymer Brushes: Comparison with Molecular Dynamics Simulations

Pal, Siladitya; Seidel, Christian

doi:10.1002/mats.200600048

Cited by 35 publications

(31 citation statements)

References 45 publications

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“…Computer simulations34 have been utilized to probe the behavior of tethered polymer chains; such studies include molecular dynamics,35, 36 Brownian dynamics,37 dissipative particle dynamics38, 39 and Monte Carlo simulations 40–50. These simulations obtained density profiles generally in agreement with the SCF predictions except for the occurrence of a depletion layer near the wall and an exponentially decaying tail at large distances; both discrepancies became more pronounced for small grafting densities.…”

Section: Introductionmentioning

confidence: 90%

ACTIBIND, an actin‐binding fungal T₂‐RNase with antiangiogenic and anticarcinogenic characteristics

Roiz

Smirnoff

Bar‐Eli

et al. 2006

Cancer

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In view of the complexity of surface photografting polymerization of vinyl acetate/maleic anhydride (VAC/MAH) binary monomer systems, a novel method was adopted in the present article to obtain insight into the relevant grafting copolymerization mechanism. This method includes two steps: semibenzopinacol dormant groups were first introduced onto LDPE film by UV‐irradiation and then thermally reactivated to produce LDPE macromolecular free radicals, which initiated the grafting copolymerization of VAC and MAH. It was demonstrated that, in the first step, the solvent used to introduce benzophenone (BP) to LDPE film largely affected the subsequent grafting copolymerization, which was closely related to the affinity of the solvent toward the substrate. The monomer feed composition had considerable influence on both the grafting and nongrafting copolymerization; however, the maximum copolymerization rates did not appear in the polymerization system with [VAC]/[MAH] being 1 : 1, but, in the system with a bit more VAC than MAH, as the total monomer concentration was raised, the maximum copolymerization rates tended to appear in the system with [VAC] equal to [MAH]. The relationship between the total copolymerization rate (RP) and monomer concentration was determined to be LnRP ∝ [VAC + MAH]1.83. All of these results indicated that both charge transfer (CT) complex formed by VAC and MAH and free monomers took part in grafting copolymerization. This feature differentiated the surface grafting copolymerization of VAC/MAH from the well‐studied thermally induced alternating copolymerization of VAC/MAH. © 2005 Wiley Periodicals, Inc. J Appl Polym Sci, 2006

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Section: Introductionmentioning

confidence: 90%

ACTIBIND, an actin‐binding fungal T₂‐RNase with antiangiogenic and anticarcinogenic characteristics

Roiz

Smirnoff

Bar‐Eli

et al. 2006

Cancer

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“…They give rise to a wide range of important technological and industrial applications. [1][2][3][4][5] In the past decades, a large number of researches had been carried out focusing on polymer brushes with different graft densities. With the immobility and nondetachability of the end graft points of the polymer brushes, the systems with binary components often deliver lateral complicated morphology in melt and in solvents 36 which are further used in various applications, such as responsive colloids, 37 coating, 38 protein adsorption, 39 reversibly tunable adhesion, and wettability of surfaces.…”

Section: Introductionmentioning

confidence: 99%

Layered structure in compatible binary polymer brushes with high graft density: A computer simulation study

Xue

et al. 2010

The Journal of Chemical Physics

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We focus on highly grafted binary polymer brushes with compatible components in the cases of different chain lengths. Layered structures parallel to the surface that indicating "phase separation" are observed in a series of dissipative particle dynamics simulations. The stretch parameters indicate that the short chains are suppressed in the lower layer of the film, whereas the longer chains are much stretched in the region dominated by the short chains (lower layer) but possess relaxed conformations in the upper layer. By slightly changing the solvent selectivity to prefer the short chains, we find a reversion of the layered structure. Such a sensitive switch of film property implies its potential application as tuning the wettability and adhesion of the surface in industry.

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“…In this regard dissipative particle dynamics ͑DPD͒ has emerged as a robust coarse grained simulation method and has been used extensively to study a wide variety of soft matter systems. [18][19][20][21][22] In particular, DPD has been used to study behavior of polymers grafted onto surfaces 23,24 and to investigate the influence of solvent quality on polymer brush morphology. 25 In the work by Pal and Seidel, 24 the scaling for the brush length with grafting density was found to agree well with the theoretical predictions.…”

Section: Introductionmentioning

confidence: 99%

Investigations on the melting and bending modulus of polymer grafted bilayers using dissipative particle dynamics

Thakkar

Ayappa

2010

Biomicrofluidics

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Understanding the influence of polymer grafted bilayers on the physicomechanical properties of lipid membranes is important while developing liposomal based drug delivery systems. The melting characteristics and bending moduli of polymer grafted bilayers are investigated using dissipative particle dynamics simulations as a function of the amount of grafted polymer and lipid tail length. Simulations are carried out using a modified Andersen barostat, whereby the membrane is maintained in a tensionless state. For lipids made up of four to six tail beads, the transition from the low temperature L ␤ phase to the L ␣ phase is lowered only above a grafting fraction of G f = 0.12 for polymers made up of 20 beads. Below G f = 0.12 small changes are observed only for the HT 4 bilayer. The bending modulus of the bilayers is obtained as a function of G f from a Fourier analysis of the height fluctuations. Using the theory developed by Marsh et al. ͓Biochim. Biophys. Acta 1615, 33 ͑2003͔͒ for polymer grafted membranes, the contributions to the bending modulus due to changes arising from the grafted polymer and bilayer thinning are partitioned. The contributions to the changes in from bilayer thinning were found to lie within 11% for the lipids with four to six tail beads, increasing to 15% for the lipids containing nine tail beads. The changes in the area stretch modulus were also assessed and were found to have a small influence on the overall contribution from membrane thinning. The increase in the area per head group of the lipids was found to be consistent with the scalings predicted by self-consistent mean field results.

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Dissipative Particle Dynamics Simulations of Polymer Brushes: Comparison with Molecular Dynamics Simulations

Cited by 35 publications

References 45 publications

ACTIBIND, an actin‐binding fungal T₂‐RNase with antiangiogenic and anticarcinogenic characteristics

ACTIBIND, an actin‐binding fungal T₂‐RNase with antiangiogenic and anticarcinogenic characteristics

Layered structure in compatible binary polymer brushes with high graft density: A computer simulation study

Investigations on the melting and bending modulus of polymer grafted bilayers using dissipative particle dynamics

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Dissipative Particle Dynamics Simulations of Polymer Brushes: Comparison with Molecular Dynamics Simulations

Cited by 35 publications

References 45 publications

ACTIBIND, an actin‐binding fungal T2‐RNase with antiangiogenic and anticarcinogenic characteristics

ACTIBIND, an actin‐binding fungal T2‐RNase with antiangiogenic and anticarcinogenic characteristics

Layered structure in compatible binary polymer brushes with high graft density: A computer simulation study

Investigations on the melting and bending modulus of polymer grafted bilayers using dissipative particle dynamics

Contact Info

Product

Resources

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ACTIBIND, an actin‐binding fungal T₂‐RNase with antiangiogenic and anticarcinogenic characteristics

ACTIBIND, an actin‐binding fungal T₂‐RNase with antiangiogenic and anticarcinogenic characteristics