Hydrophobic hydration of C60 and carbon nanotubes in water

Walther, Jens Honoré; Jaffe, Richard L.; Kotsalis, E. M.; Werder, T.; Halicioǧlu, T.; Koumoutsakos, Petros

doi:10.1016/j.carbon.2003.12.071

Cited by 112 publications

(123 citation statements)

References 46 publications

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“…In particular, a very complex interplay between the van der Waals, electrostatic and hydrophobic interactions on C 60 fullerene aggregation which presumably does not follow classical hydrophobic effect was shown. [15][16][17] However, the overall thermodynamic picture of C 60 fullerene aggregation in aqueous solution still remains unclear.…”

Section: Introductionmentioning

confidence: 99%

Evidence of entropically driven C60 fullerene aggregation in aqueous solution

Voronin

Buchelnikov

Kostjukov

et al. 2014

The Journal of Chemical Physics

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Section: Introductionmentioning

confidence: 99%

Evidence of entropically driven C60 fullerene aggregation in aqueous solution

Voronin

Buchelnikov

Kostjukov

et al. 2014

The Journal of Chemical Physics

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“…Molecular dynamics (MD) simulations are used to study the behavior of water molecules next to hydrophobic surfaces at atomic detail and subpicosecond time resolution. The hydration structure of nonpolar solutes of varying size has been studied extensively in the past (11)(12)(13)(14)(15)(16)(17)(18)(19)(20)(21)(22) using empirical force fields. Work from our lab has used empirical potential energy functions with popular water models to model the effect of a single molecule of benzene, cyclohexane (18,21), methane, and C 60 (22) on the structural details of water around these solutes.…”

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confidence: 99%

Remarkable patterns of surface water ordering around polarized buckminsterfullerene

Chopra

Levitt

2011

Proc. Natl. Acad. Sci. U.S.A.

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Accurate description of water structure affects simulation of protein folding, substrate binding, macromolecular recognition, and complex formation. We study the hydration of buckminsterfullerene, the smallest hydrophobic nanosphere, by molecular dynamics simulations using a state-of-the-art quantum mechanical polarizable force field (QMPFF3), derived from quantum mechanical data at the MP2/aug-cc-pVTZ(-hp) level augmented by CCSD(T). QMPFF3 calculation of the hydrophobic effect is compared to that obtained with empirical force fields. Using a novel and highly sensitive method, we see polarization increases ordered water structure so that the imprint of the hydrophobic surface atoms on the surrounding waters is stronger and extends to long-range. We see less water order for empirical force fields. The greater order seen with QMPFF3 will affect biological processes through a stronger hydrophobic effect.B uckminsterfullerene (C 60 ), commonly known as the buckyball, has been the focus of many experimental and theoretical studies because of its promise in both biomedicine and nanomaterials (1-8). Carbon nanotubes, a nanomaterial similar to fullerenes, exhibit unique mechanical properties, electrical and heat conductivity; they are often hailed as a twenty-first century material that could revolutionize a number of industries (2). The behavior of fullerenes in water is of special interest for biosensors (9). Moreover, water-soluble buckyball derivatives could potentially be used for a wide variety of medical applications, including HIV protease inhibition, DNA photoclevage, antibacterial activity, and photocytotoxicity for cancer treatment (10).The interaction of water with hydrophobic surfaces is responsible for many biological processes, such as protein folding, substrate binding and biological self-assembly of micelles, lyotropic mesophases, and lipid membranes. The molecular surface of proteins can have extended hydrophobic patches, so that buckyballs, graphite surfaces, and carbon nanotubes provide model systems for study of water molecules near large hydrophobic surfaces. An accurate description of interactions between water and its surrounding environment is essential for understanding and simulating such processes. Molecular dynamics (MD) simulations are used to study the behavior of water molecules next to hydrophobic surfaces at atomic detail and subpicosecond time resolution. The hydration structure of nonpolar solutes of varying size has been studied extensively in the past (11-22) using empirical force fields. Work from our lab has used empirical potential energy functions with popular water models to model the effect of a single molecule of benzene, cyclohexane (18, 21), methane, and C 60 (22) on the structural details of water around these solutes. All these studies used force fields with nonpolarizable fixed point charge water models and analyzed water structure with a low-sensitivity method unable to detect the effect of solute surface "roughness" on water structure.Polarization, which allows the ef...

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“…We perform molecular dynamics (MD) simulations using the MD package FASTTUBE. 22 The package has been used extensively to study water confined inside [23][24][25][26] and surrounding 27,28 carbon nanotubes. The potentials governing the water-carbon interaction have been calibrated against experiments by considering the contact angle of a water droplet on a graphite surface.…”

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confidence: 99%

Thermophoretic Motion of Water Nanodroplets Confined inside Carbon Nanotubes

Zambrano¹,

Walther²,

et al. 2009

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We study the thermophoretic motion of water nanodroplets confined inside carbon nanotubes using molecular dynamics simulations. We find that the nanodroplets move in the direction opposite the imposed thermal gradient with a terminal velocity that is linearly proportional to the gradient. The translational motion is associated with a solid body rotation of the water nanodroplet coinciding with the helical symmetry of the carbon nanotube. The thermal diffusion displays a weak dependence on the wetting of the water-carbon nanotube interface. We introduce the use of the moment scaling spectrum (MSS) in order to determine the characteristics of the motion of the nanoparticles inside the carbon nanotube. The MSS indicates that affinity of the nanodroplet with the walls of the carbon nanotubes is important for the isothermal diffusion and hence for the Soret coefficient of the system.

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Hydrophobic hydration of C60 and carbon nanotubes in water

Cited by 112 publications

References 46 publications

Evidence of entropically driven C60 fullerene aggregation in aqueous solution

Evidence of entropically driven C60 fullerene aggregation in aqueous solution

Remarkable patterns of surface water ordering around polarized buckminsterfullerene

Thermophoretic Motion of Water Nanodroplets Confined inside Carbon Nanotubes

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