Polymer adsorption on rough surfaces

Venkatakrishnan, Abishek; Kuppa, Vikram

doi:10.1016/j.coche.2018.03.001

Cited by 19 publications

(9 citation statements)

References 50 publications

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“…Similarly, it has been reasoned that in proximity to rough substrates the structural relaxation time τ should increase [9,10], because of the larger number of contacts with the substrate. This phenomenon mimics an increment in interfacial interactions (larger ρ) [11,12].…”

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confidence: 82%

Substrate Roughness Speeds Up Segmental Dynamics of Thin Polymer Films

et al. 2020

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We show that the segmental mobility of thin films of poly(4-chlorostyrene) prepared under nonequilibrium conditions gets enhanced in the proximity of rough substrates. This trend is in contrast to existing treatments of roughness which conclude it is a source of slower dynamics, and to measurements of thin films of poly(2-vinylpiridine), whose dynamics is roughness invariant. Our experimental evidence indicates the faster interfacial dynamics originate from a reduction in interfacial density, due to the noncomplete filling of substrate asperities. Importantly, our results agree with the same scaling that describes the density dependence of bulk materials, correlating segmental mobility to a term exponential in the specific volume, and with empirical relations linking an increase in glass transition temperature to larger interfacial energy.

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confidence: 82%

Substrate Roughness Speeds Up Segmental Dynamics of Thin Polymer Films

et al. 2020

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“…Thus, both CS2 and SQ topographical patterns provided both structural stability and adsorption sites, thereby ensuring higher bioavailability for tissue engineering applications. the protein can promote increased adsorption because of the proximity of residues with the surface curvature, as compared to a smooth surface [38]. Although SQ promoted increased adsorption, the homodimer presented a more unfolded configuration than the simulations performed on CS2, which can explain the losses of the secondary structure.…”

Section: Resultsmentioning

confidence: 80%

“…The CS2 pattern was able to increase protein adsorption while preserving the structure of the adsorbed monomer. According to Venkatakrishnan and Kuppa [ 38 ], protein-surface interaction is directly affected by the surface roughness, in which topologies with a similar format as the protein can promote increased adsorption because of the proximity of residues with the surface curvature, as compared to a smooth surface [ 38 ]. Although SQ promoted increased adsorption, the homodimer presented a more unfolded configuration than the simulations performed on CS2, which can explain the losses of the secondary structure.…”

Section: Resultsmentioning

confidence: 99%

Nanoscale Topographical Effects on the Adsorption Behavior of Bone Morphogenetic Protein-2 on Graphite

Marquetti

Desai

2022

IJMS

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The interaction between bone morphogenetic protein-2 (BMP-2) and the surface of biomaterials is essential for the restoration of bone and cartilage tissue, inducing cellular differentiation and proliferation. The properties of the surface, including topology features, regulate the conformation and bioactivity of the protein. In this research, we investigated the influence of nanopatterned surfaces on the interaction of a homodimer BMP-2 with graphite material by combining molecular dynamics (MD) and steered molecular dynamics (SMD) simulations. The graphite substrates were patterned as flat, linear grating, square, and circular profiles in combination with BMP-2 conformation in the side-on configuration. Ramachandran plots for the wrist and knuckle epitopes indicated no steric hindrances and provided binding sites to type I and type II receptors. Results showed two optimal patterns that increased protein adsorption of the lower monomer while preserving the secondary structure and leaving the upper monomer free to interact with the cells. Charged residues arginine and lysine and polar residues histidine and tyrosine were the main residues responsible for the strong interaction with the graphite surface. This research provides new molecular-level insights to further understand the mechanisms underlying protein adsorption on nanoscale patterned substrates.

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“…On the other hand, only a few researchers have endeavored to explore the effect of surface geometric heterogeneity on gas adsorption via molecular simulation, − although atomistic modeling provides a feasible microscopic approach to describing pore surfaces more realistically . Most of their studies have shown that the surface geometric heterogeneity can notably affect gas adsorption. ,,,,, Bojan and Steele, for example, compared the adsorption of krypton on a steplike graphitic surface with that on a flat graphitic surface by molecular dynamics simulation.…”

Section: Introductionmentioning

confidence: 99%

“…For the models in the second category, the surface fractal dimension could have been used as an appropriate parameter to quantify random heterogeneity. However, to the best of our knowledge, few published studies have investigated gas adsorption on atomic-scale fractal surfaces by molecular simulation. , Systematically evaluating the effect of the atomic-scale surface fractal on gas adsorption remains an open research question.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of Methane, Nitrogen, and Carbon Dioxide in Atomic-Scale Fractal Nanopores by Monte Carlo Simulation I: Single-Component Adsorption

et al. 2019

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The atomic-scale surface fractal, which can notably affect gas adsorption, is a prominent form of geometric heterogeneity at the surfaces of the pore structure of shale. Systematically evaluating the effect of the atomic-scale surface fractal on gas adsorption remains an open research question. In this study, we investigated the single-component adsorption of methane, nitrogen, and carbon dioxide in fractal shale nanopores at 298 K by Monte Carlo simulations in the grand canonical ensemble. We carved out the atomistic nanopore models by fractal surfaces created using the diamond-square algorithm with the surface fractal dimension ranging from 2 to 2.9. We evaluated the variation in the adsorption energy, the absolute and excess adsorbed density, and the adsorption layer density with the surface fractal dimension, which indicates that the atomic-scale surface fractal is an unfavorable factor for the single-component adsorption of methane, nitrogen, and carbon dioxide. The findings may enhance our understanding of the mechanism for heterogeneous gas adsorption in shale.

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Polymer adsorption on rough surfaces

Cited by 19 publications

References 50 publications

Substrate Roughness Speeds Up Segmental Dynamics of Thin Polymer Films

Substrate Roughness Speeds Up Segmental Dynamics of Thin Polymer Films

Nanoscale Topographical Effects on the Adsorption Behavior of Bone Morphogenetic Protein-2 on Graphite

Adsorption of Methane, Nitrogen, and Carbon Dioxide in Atomic-Scale Fractal Nanopores by Monte Carlo Simulation I: Single-Component Adsorption

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