Molecular dynamics simulation of a poly(oxyethylene) chain dissolved in benzene

Depner, M.; Schürmann, Britta L.

doi:10.1002/jcc.540131005

Cited by 8 publications

(18 citation statements)

References 13 publications

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“…The disagreement in peak position between the PDF a and c implies an unfavorable random coil chain conformation in aqueous solution. Depner et al also found no difference in the C−C bond conformational preference, the gauche or the trans, with respect to the interactions with benzene molecules . Our observation including the above results for the chain conformation is consistent with various experimental studies reporting a significant change in going from aqueous solution to an organic solvent. 2a-g…”

Section: Overall Conformationsupporting

confidence: 91%

“…The estimated populations are close to those previously reported for POE which have been adjusted to reproduce the dipole moment of POE in benzene solution by the rotational isomeric state (RIS) model 6 ( p G ± = 0.67 and p g ± = 0.24) and also similar to the populations determined in nonpolar solvents by NMR spectroscopy ( p G ± = 0.66 and p g ± = 0.24) 2j. On the other hand, Depner and Schürmann's 120 ps simulation showed larger populations for p G ± (0.85) and p g ± (0.3) . It is not clear, however, in their simulation that the conformational populations reached the equilibrium values at 120 ps.…”

Section: Local Conformationsupporting

confidence: 86%

“…The results are also shown in Table . In comparison, Depner and Schürmann reported 20 ps for both bonds . However, the force field used in their simulations was not calibrated for POE.…”

Section: Local Chain Dynamicsmentioning

confidence: 95%

“…The conformational transition rate k TG ( tg ) for the C−C and C−O bonds averaged over all the bonds in the chain for 5 ns are listed in Table , along with those for the aqueous solution. They are defined as the number of transitions divided by the total simulation time …”

Section: Local Chain Dynamicsmentioning

confidence: 99%

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Conformation and Dynamics of Poly(oxyethylene) in Benzene Solution: Solvent Effect from Molecular Dynamics Simulation

Tasaki

1996

Macromolecules

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The detailed analysis of the conformation and the dynamics of poly(oxyethylene) (POE) in benzene solution is presented in order to examine the solvent effect relative to a POE aqueous solution. The analysis is based on a 5 ns molecular dynamics simulation of a POE chain with 15 repeating units in a solution of 191 benzene molecules. The results are compared to the previous simulation of the same POE chain in aqueous solution. The helical conformation taken from the simulation in an aqueous solution transformed to a random coil in 0.5 ns in a benzene solution. Further, much faster conformational transition rates around the internal bonds have been found in a benzene solution than in an aqueous solution, indicating a significantly smaller solvent damping effect on the POE chain in benzene solution. The C−C−O pairwise conformational populations are also compared with those obtained from the recent POE melt simulation in light of the POE chain dimension in different states. The chain conformation, the conformational populations, and the relaxation time for the C−H vector reorientation are all in good accord with the experiments.

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Section: Overall Conformationsupporting

confidence: 91%

Section: Local Conformationsupporting

confidence: 86%

“…The results are also shown in Table . In comparison, Depner and Schürmann reported 20 ps for both bonds . However, the force field used in their simulations was not calibrated for POE.…”

Section: Local Chain Dynamicsmentioning

confidence: 95%

Section: Local Chain Dynamicsmentioning

confidence: 99%

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Conformation and Dynamics of Poly(oxyethylene) in Benzene Solution: Solvent Effect from Molecular Dynamics Simulation

Tasaki

1996

Macromolecules

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“…8 Chains swell in good solvent due to excluded volume or collapse in bad solvent. 8 Polymer solutions have been computationally investigated both in the dilute/semi-dilute regime [9][10][11] and in concentrated regimes. 12 An important application of polymers is their use as lubricants or adhesives.…”

Section: Introductionmentioning

confidence: 99%

Structural properties of polystyrene oligomers in different environments: a molecular dynamics study

Bayramoglu

Faller

2011

Phys. Chem. Chem. Phys.

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We have performed detailed molecular dynamics simulations to investigate the effects of solvation and confinement on the structure of polystyrene (PS) oligomers in four different environments, melt, concentrated solution, dilute solution and confined concentrated solution at 450 K and 1 bar, respectively. Local packing of the monomers and the solvent (toluene, good solvent) molecules were monitored by means of radial distribution functions (RDFs). We have also investigated bond, angle, and dihedral angle distributions of the monomers. End-to-end distances, radii of gyration and persistence lengths were calculated to characterize the static properties. The chain in the dilute solution was found to exhibit more stretched conformations. Dilution effect of the solvent was observed in the RDFs between the monomer centers. Only slight conformational changes in the polymers were observed by solvation. The effect of confinement was mainly seen in the density profiles, which showed an oscillatory behavior in the confined system.

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