Computer Modeling of {110} Adjacent Reentry of Polyethylene Molecules

Chum, S. P.; Knight, G. W.; Ruiz, Juan Martínez; Phillips, Peter

doi:10.1021/ma00081a005

Cited by 20 publications

(20 citation statements)

References 14 publications

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“… 29 , 30 In contrast, gauche arrangements are often energetically favored because of entropic contributions. 31 , 32 This is in part due to the spatial requirements that all molecules exert and can be justified using limited sphere considerations. 33 Gauche arrangements tend to favor folded conformations where the degree of folding of n -alkanes (C 5 –C 32 ) in solution depends on the strength of the dispersion force of the solvent 35 and the degree of folding increases with increasing chain length of the solute.…”

Section: Resultsmentioning

confidence: 99%

A Synthetic Isoprenoid Lipoquinone, Menaquinone-2, Adopts a Folded Conformation in Solution and at a Model Membrane Interface

et al. 2017

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Menaquinones (naphthoquinones, MK) are isoprenoids that play key roles in the respiratory electron transport system of some prokaryotes by shuttling electrons between membrane-bound protein complexes acting as electron acceptors and donors. Menaquinone-2 (MK-2), a truncated MK, was synthesized, and the studies presented herein characterize the conformational and chemical properties of the hydrophobic MK-2 molecule. Using 2D NMR spectroscopy, we established for the first time that MK-2 has a folded conformation defined by the isoprenyl side-chain folding back over the napthoquinone in a U-shape, which depends on the specific environmental conditions found in different solvents. We used molecular mechanics to illustrate conformations found by the NMR experiments. The measured redox potentials of MK-2 differed in three organic solvents, where MK-2 was most easily reduced in DMSO, which may suggest a combination of solvent effect (presumably in part because of differences in dielectric constants) and/or conformational differences of MK-2 in different organic solvents. Furthermore, MK-2 was found to associate with the interface of model membranes represented by Langmuir phospholipid monolayers and Aerosol-OT (AOT) reverse micelles. MK-2 adopts a slightly different U-shaped conformation within reverse micelles compared to within solution, which is in sharp contrast to the extended conformations illustrated in literature for MKs.

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Section: Resultsmentioning

confidence: 99%

A Synthetic Isoprenoid Lipoquinone, Menaquinone-2, Adopts a Folded Conformation in Solution and at a Model Membrane Interface

et al. 2017

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“…Several investigators [15][16][17][18][19] have used detailed molecular models to estimate the potential energy required to form tight loops, or folds, in short sections, of chains. However, these minimum energy calculations do not take into account the interfacial nature in melt-crystallized polymers of the region in question, which borders both crystal and noncrystalline material.…”

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confidence: 99%

Molecular simulation of the intercrystalline phase of chain molecules

Balijepalli¹,

Rutledge²

1998

The Journal of Chemical Physics

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“…This observed value matches well with the concept of a polyethylene chain which is regularly folded at every carboxyl side-group. In this consideration, of the 44 methylene units between two consecutive carboxyl groups, about 6 are thought to create sharp, hairpin-like folds [ 9 ]. The remaining 38 bonds define the crystal thickness of 4.8 nm, derived from the projected length of 0.127 nm of a carbon–carbon single bond in a crystalline polyethylene lamella ( Fig.…”

Section: Resultsmentioning

confidence: 99%

Assembling semiconducting molecules by covalent attachment to a lamellar crystalline polymer substrate

Machatschek

Ortmann

Reiter

et al. 2016

Beilstein J. Nanotechnol.

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SummaryWe have investigated the potential of polymers containing precisely spaced side-branches for thin film applications, particularly in the context of organic electronics. Upon crystallization, the side-branches were excluded from the crystalline core of a lamellar crystal. Thus, the surfaces of these crystals were covered by side-branches. By using carboxyl groups as side-branches, which allow for chemical reactions, we could functionalize the crystal with semiconducting molecules. Here, we compare properties of crystals differing in size: small nanocrystals and large single crystals. By assembling nanocrystals on a Langmuir trough, large areas could be covered by monolayers consisting of randomly arranged nanocrystals. Alternatively, we used a method based on local supersaturation to grow large area single crystals of the precisely side-branched polymer from solution. Attachment of the semiconducting molecules to the lamellar surface of large single crystals was possible, however, only after an appropriate annealing procedure. As a function of the duration of the grafting process, the morphology of the resulting layer of semiconducting molecules changed from patchy to compact.

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Computer Modeling of {110} Adjacent Reentry of Polyethylene Molecules

Cited by 20 publications

References 14 publications

A Synthetic Isoprenoid Lipoquinone, Menaquinone-2, Adopts a Folded Conformation in Solution and at a Model Membrane Interface

A Synthetic Isoprenoid Lipoquinone, Menaquinone-2, Adopts a Folded Conformation in Solution and at a Model Membrane Interface

Molecular simulation of the intercrystalline phase of chain molecules

Assembling semiconducting molecules by covalent attachment to a lamellar crystalline polymer substrate

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