Theoretical analysis of the hydration of C60 in normal and supercritical conditions

Colherinhas, Guilherme; Fonseca, Tertius L.; Fileti, Eudes Eterno

doi:10.1016/j.carbon.2010.09.002

Cited by 30 publications

(30 citation statements)

References 43 publications

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“…The fullerene cage of PCBM and FP is surrounded by 60-61 water molecules. This number is comparable to the first solvation shell of pristine fullerene found in other simulations (63 water molecules, 84,140,141 65, 138 68,136 and 70 100 ). The small differences can be referred (i) to particular model used, e.g., the combination of LJ parameters of fullerene carbon atoms and water model, which is also echoed in the positions of RDF maxima and minima, and (ii) to the presence of side group attached to PCBM and FP2, which makes inaccessible for water at least two carbon atoms of the spheroid.…”

Section: Structural Analysis: Solvent Distribution Around Nanopartsupporting

confidence: 86%

Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

Varanasi

Guskova

John

et al. 2015

The Journal of Chemical Physics

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Fullerene C60 sub-colloidal particle with diameter ∼1 nm represents a boundary case between small and large hydrophobic solutes on the length scale of hydrophobic hydration. In the present paper, a molecular dynamics simulation is performed to investigate this complex phenomenon for bare C60 fullerene and its amphiphilic/charged derivatives, so called shape amphiphiles. Since most of the unique properties of water originate from the pattern of hydrogen bond network and its dynamics, spatial, and orientational aspects of water in solvation shells around the solute surface having hydrophilic and hydrophobic regions are analyzed. Dynamical properties such as translational-rotational mobility, reorientational correlation and occupation time correlation functions of water molecules, and diffusion coefficients are also calculated. Slower dynamics of solvent molecules—water retardation—in the vicinity of the solutes is observed. Both the topological properties of hydrogen bond pattern and the "dangling" -OH groups that represent surface defects in water network are monitored. The fraction of such defect structures is increased near the hydrophobic cap of fullerenes. Some "dry" regions of C60 are observed which can be considered as signatures of surface dewetting. In an effort to provide molecular level insight into the thermodynamics of hydration, the free energy of solvation is determined for a family of fullerene particles using thermodynamic integration technique.

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Section: Structural Analysis: Solvent Distribution Around Nanopartsupporting

confidence: 86%

Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

Varanasi

Guskova

John

et al. 2015

The Journal of Chemical Physics

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“…Significant progress has been made in the application of molecular dynamics simulations to similar systems [19,20,30,31]. The initial configuration of each system consisted of an agglomerate species of C 60 .…”

Section: Theoretical Methodsmentioning

confidence: 99%

“…The C 60 agglomerate dispersions in the 2 systems, namely, C 60 þ IL and C 60 þ IL þ water, were modeled by full atomistic molecular dynamics simulations in the NVT ensemble using the universal force field [20], subjected to periodic boundary conditions in all 3 directions. Significant progress has been made in the application of molecular dynamics simulations to similar systems [19,20,30,31]. The initial configuration of each system consisted of an agglomerate species of C 60 .…”

Section: Theoretical Methodsmentioning

confidence: 99%

Theoretical investigations on C₆₀–ionic liquid interactions and their impacts on C₆₀ dispersion behavior

Wang

Tang

Peijnenburg

2014

Enviro Toxic and Chemistry

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Increased use and production of carbon nanomaterials (e.g., fullerene C60 ) and ionic liquids (ILs) may result in their concomitant releases into the environment. Inevitably there will be interactions between carbon nanoparticles (CNPs) and ILs. However, experimental data on the interaction of CNPs with ILs are not readily available, and the mechanism behind the interactions is still elusive. To contribute to an understanding of the molecular interactions established between CNPs and ILs, theoretical investigations at multiple levels were performed to determine the interactions of C60 with 6 different imidazolium-based ILs. The results indicate that C60 mainly interacts with the IL molecules through the van der Waals, π-cation, and hydrophobic interactions. Mulliken population analysis suggests that charge transfer occurs from the IL to C60 during the C60 -IL interaction. The self-diffusion coefficient (D) of C60 in [C60 + IL] systems reaches the maximum in the case of moderate C60 -IL interaction (interaction energy, EINT ), implying that in this case a good dispersion of an agglomerate species of C60 is obtained. The D value of C60 in [C60 + IL +water] systems increases with an increase of the EINT , implying that the presence of ILs can play an important role in the aqueous dispersion of the C60 agglomerate.

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“…[12][13][14] Room-temperature ionic liquids (RTILs) constitute universal solvents, 15 whereas solvation of fullerenes is notoriously problematic due their exclusive structure and interaction behavior. 2,[16][17][18][19][20] If the right solvent for fullerenes were located, this would heavily increase their applications.…”

Section: Introductionmentioning

confidence: 99%

Strong electronic polarization of the C₆₀ fullerene by imidazolium-based ionic liquids: accurate insights from Born–Oppenheimer molecular dynamic simulations

Chaban

Fileti

2015

Phys. Chem. Chem. Phys.

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Fullerenes are known to be polarizable due to their strained carbon-carbon bonds and high surface curvature. The electronic polarization of fullerenes is steadily of practical importance because it leads to non-additive interactions and, therefore, to unexpected phenomena. For the first time, hybrid density functional theory (HDFT) powered Born-Oppenheimer molecular dynamics (BOMD) simulations have been conducted to observe electronic polarization and charge transfer phenomena in the C60 fullerene at finite temperature (350 K). The non-additive phenomena are fostered by the three selected imidazolium-based room-temperature ionic liquids (RTILs). We conclude that although charge transfer appears nearly negligible in these systems, electronic polarization is indeed significant, leading to a systematically positive effective electrostatic charge on the C60 fullerene: +0.14e in [MMIM][Cl], +0.21e in [MMIM][NO3], and +0.17e in [MMIM][PF6]. These results are, to a certain extent, unexpected and provide a motivation for considering novel C60-RTILs systems. HDFT BOMD is a powerful tool for investigating electronic effects in RTIL and fullerene containing nuclear-electronic systems.

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Theoretical analysis of the hydration of C60 in normal and supercritical conditions

Cited by 30 publications

References 43 publications

Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

Theoretical investigations on C₆₀–ionic liquid interactions and their impacts on C₆₀ dispersion behavior

Strong electronic polarization of the C₆₀ fullerene by imidazolium-based ionic liquids: accurate insights from Born–Oppenheimer molecular dynamic simulations

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Theoretical analysis of the hydration of C60 in normal and supercritical conditions

Cited by 30 publications

References 43 publications

Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

Theoretical investigations on C60–ionic liquid interactions and their impacts on C60 dispersion behavior

Strong electronic polarization of the C60 fullerene by imidazolium-based ionic liquids: accurate insights from Born–Oppenheimer molecular dynamic simulations

Contact Info

Product

Resources

About

Theoretical investigations on C₆₀–ionic liquid interactions and their impacts on C₆₀ dispersion behavior

Strong electronic polarization of the C₆₀ fullerene by imidazolium-based ionic liquids: accurate insights from Born–Oppenheimer molecular dynamic simulations