2023
DOI: 10.1021/acs.jpcb.3c02027
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Structure of the Hexadecane Rotator Phase: Combination of X-ray Spectra and Molecular Dynamics Simulation

Stephen A. Burrows,
E. Emily Lin,
Diana Cholakova
et al.

Abstract: Rotator phases are rotationally disordered plastic crystals, some of which can form upon freezing of alkane at alkane–water interfaces. Existing X-ray diffraction studies show only partial unit cell information for rotator phases of some alkanes. This includes the rotator phase of n-hexadecane, which is a transient metastable phase in pure alkane systems, but shows remarkable stability at interfaces when mediated by a surfactant. Here, we combine synchrotron X-ray diffraction data and molecular dynamics (MD) s… Show more

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“…These droplets were stabilized by surfactants with hydrophobic tails that were similar in length to or longer than the alkane chain. In contrast, no such phases were detected for bulk C 16 in our experiments, whereas earlier studies indicated the formation of transient rotator phase in bulk hexadecane in approximately 10% of the cooling experiments. , The orthorhombic rotator phase structure observed experimentally in hexadecane emulsion droplets, stabilized by appropriate long-chain surfactants, has been reproduced recently by molecular dynamics simulations. , …”
Section: Introductioncontrasting
confidence: 52%
“…These droplets were stabilized by surfactants with hydrophobic tails that were similar in length to or longer than the alkane chain. In contrast, no such phases were detected for bulk C 16 in our experiments, whereas earlier studies indicated the formation of transient rotator phase in bulk hexadecane in approximately 10% of the cooling experiments. , The orthorhombic rotator phase structure observed experimentally in hexadecane emulsion droplets, stabilized by appropriate long-chain surfactants, has been reproduced recently by molecular dynamics simulations. , …”
Section: Introductioncontrasting
confidence: 52%