Conformational entropy of a polymer chain grafted to rough surfaces

Nowicki, Waldemar; Nowicka, Grażyna; Dokowicz, Marcin; Mańka, Agnieszka

doi:10.1007/s00894-012-1546-5

Cited by 4 publications

(1 citation statement)

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“…The knowledge of the Helmholtz free energy A (or Gibbs free energy G) of a polymer is essential for understanding many complex processes involving macromolecules, as for instance, the adsorption or grafting of polymer chains on interfaces [1–6], the formation of polymer bridges [7, 8] or protective layers in processes of flocculation or steric stabilization of colloidal suspensions [8, 9], the formation of secondary and tertiary structure of proteins [10–12], the release of the genetic material from the viral capsids [13–16] and many others. However, in such complex processes as those mentioned above, it is not possible to analytically compute the changes in the free energy and, particularly, in its component—the conformational entropy.…”

Section: Introductionmentioning

confidence: 99%

Monte Carlo simulations of a polymer chain conformation. The effectiveness of local moves algorithms and estimation of entropy

2013

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A linear chain on a simple cubic lattice was simulated by the Metropolis Monte Carlo method using a combination of local and non-local chain modifications. Kink-jump, crankshaft, reptation and end-segment moves were used for local changes of the chain conformation, while for non-local chain rearrangements the "cut-and-paste" algorithm was employed. The statistics of local micromodifications was examined. An approximate method for estimating the conformational entropy of a polymer chain, based on the efficiency of the kink-jump motion respecting chain continuity and excluded volume constraints, was proposed. The method was tested by calculating the conformational entropy of the undisturbed chain, the chain under tension and in different solvent conditions (athermal, theta and poor) and also of the chain confined in a slit. The results of these test calculations are qualitatively consistent with expectations. Moreover, the obtained values of the conformational entropy of self avoiding chain with ends fixed over different separations, agree very well with the available literature data.FigureVisualization of the neighborhood of two local chain microconformations containing a bead (indicated by the arrow) which a) can and b) cannot be moved by the kink-jump. In red there are marked the possible trajectories of chain fragment which can block the adjacent site

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Section: Introductionmentioning

confidence: 99%

Monte Carlo simulations of a polymer chain conformation. The effectiveness of local moves algorithms and estimation of entropy

2013

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Molecular dynamics study of the isothermal crystallization mechanism of polyethylene chain: the combined effects of chain length and temperature

Gao

Zhang

et al. 2016

J Mol Model

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A molecular level understanding of the polyethylene (PE) crystallization process was elucidated by molecular dynamics simulation of three states, with varying chain length and temperature. The process can be classified into the following three states: (1) nucleation controlled state, (2) competitive state of crystal growth process and new nuclei formation, and (3) crystal growth controlled state, which could be quantified by the evolution of nuclei number. With increasing chain length, two phenomena occur: the single crystallization mechanism changes from state (1) to (3), and the crystal size increases while the b/a axial ratio in the lateral surface decreases. These changes can be explained from a thermodynamic point of view, in that the van der Waals (vdW) interaction per CH2 unit is strengthened and more nucleation sites are generated for longer chain. Size effect (meaning different surface fractions when the chain collapses into a globule) was an important factor determining vdW energy per unit and the crystallization states of a single PE chain. On the other hand, the crystallization states were independent of chain length for short chains systems with the same size effect. In both conditions, a long chain generates multi-crystal domains, and a short chain prefers a single crystal domain. Our results not only provide molecular level evidence for crystallization states but also clarify the influence of chain length on the crystallization process.

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Polymer adsorption on rough surfaces

Venkatakrishnan

Kuppa

2018

Current Opinion in Chemical Engineering

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Conformational entropy of a polymer chain grafted to rough surfaces

Cited by 4 publications

References 25 publications

Monte Carlo simulations of a polymer chain conformation. The effectiveness of local moves algorithms and estimation of entropy

Monte Carlo simulations of a polymer chain conformation. The effectiveness of local moves algorithms and estimation of entropy

Molecular dynamics study of the isothermal crystallization mechanism of polyethylene chain: the combined effects of chain length and temperature

Polymer adsorption on rough surfaces

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