Multiparameter solubility model of fullerene C60

Huang, Jan‐Chan

doi:10.1016/j.fluid.2005.09.005

Cited by 16 publications

(12 citation statements)

References 29 publications

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“…120 We obtain that the solvation energy of C 60 is −55.27 kJ/mol −1 at 298 K. The differences found here can be attributed to the different potentials for water and fullerene used in the simulations. These negative estimates are in line with experimental findings that for the hydration of the aromatic hydrocarbons-toluene and benzene (the latter is considered as one-dimensional analogue of fullerene 100,121 )-the free energy of solvation is −3.7 and −3.6 kJ/mol −1 at 298 K, respectively. 122 The high negative free energy of hydration (−90.5 mJ/m 2 in terms of surface energy), which is an indicator of the high affinity of fullerenes for water, is found experimentally by Ma et al 123 Recently published results of quantum mechanical density functional theory revealed a negative energy of "C 60 -H 2 O"cluster formation, i.e., fullerene has attractive interaction with water molecules even though this molecule is hydrophobic.…”

Section: B Free Energy Of Solvationsupporting

confidence: 89%

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: B Free Energy Of Solvationsupporting

confidence: 89%

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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“…Huang19 has noted the importance of using probes with a wide range of properties to lower the confidence interval in the estimation of the solubility parameters of polymers. In another study, Huang26 also noted that parameters of many organic molecules were not varied independently, which might affect the conclusion about the dependency of solution properties on probe parameters. The covariances of the four parameters of solutes are shown in Table III.…”

Section: Parameters Of Pcl and Pechmentioning

confidence: 99%

“…In previous studies, a method to examine the confidence interval for parameters of a nonlinear multiparameter model was discussed 18, 26, 27. The method used a linearized expression for SS around the optimum values of the parameters.…”

Section: Confidence Interval Of Parametersmentioning

confidence: 99%

Multiparameter solution model and evaluation of polymer–polymer miscibility using inverse gas chromatography data

Huang¹

2009

J of Applied Polymer Sci

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Inverse gas chromatography (IGC) has been widely used to determine the Flory-Huggins parameters, v, between solutes (probes) and polymers. This study correlated the Flory-Huggins parameter data using a multiparameter model, which included dispersion, polarity, acidity, and basicity components. The parameters of poly(e-caprolactone) (PCL) and polyepichlorohydrin (PECH) were calculated from IGC data using a series of probes. The parameters of the polymers were used to evaluate mutual miscibility between PCL and PECH. The results predicted miscibility in agreement with the conclusion of an IGC study using blends of PCL and PECH. A method to estimate the confidence interval of polymer parameters was proposed. The anomalous solubility parameter of polymer mixtures previously reported was also explained using this model. V

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“…Fullerene, C 60 , and its derivatives have been the subject of study for a vast array of biological and electronic applications ranging from anticancer treatments , and liver-protective antioxidants to liquid-crystal materials and organic photovoltaic (OPV) devices. − The most ubiquitous fullerene derivative as an OPV material is phenyl-C 61 -butyric acid methyl ester (PCBM), which is considered the benchmark for electron-acceptor materials in bulk-heterojunction (BHJ) OPVs. − The primary applications of fullerenes necessitate solution-based processing; however, fullerene exhibits unusual solubility behavior because of its unique chemical structure. − In OPVs, for example, the solubility of the fullerene acceptor material has a direct impact on OPV device performance as a result of fullerene aggregation behavior during deposition of the BHJ active layer. − Thus, a large number of experimental, ,− theoretical, , and computational − studies into fullerene solvation behavior have been performed. Moreover, a variety of theoretical models have been employed to predict fullerene solubility based on solvent properties. ,− Although these studies have provided valuable insights into the properties of solvents that tend to produce high C 60 solubility limits, it is difficult to directly relate these properties to the interactions occurring during solvation. Generally, the most accurate models for predicting C 60 solubility employ advanced multivariate regression methods that provide little insight into the mechanism of solvation. − Furthermore, very few studies have been directed at the effect of substituted units, ,, such as those present in PCBM, on solubility mechanisms.…”

Section: Introductionmentioning

confidence: 99%

“…Moreover, a variety of theoretical models have been employed to predict fullerene solubility based on solvent properties. ,− Although these studies have provided valuable insights into the properties of solvents that tend to produce high C 60 solubility limits, it is difficult to directly relate these properties to the interactions occurring during solvation. Generally, the most accurate models for predicting C 60 solubility employ advanced multivariate regression methods that provide little insight into the mechanism of solvation. − Furthermore, very few studies have been directed at the effect of substituted units, ,, such as those present in PCBM, on solubility mechanisms.…”

Section: Introductionmentioning

confidence: 99%

Fullerenes in Aromatic Solvents: Correlation between Solvation-Shell Structure, Solvate Formation, and Solubility

et al. 2015

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In this work, an all-atom molecular dynamics simulation technique was employed to gain insight into the dynamic structure of the solvation shell formed around C60 and phenyl-C61-butyric acid methyl ester (PCBM) in nine aromatic solvents. A new method was developed to visualize and quantify the distribution of solvent molecule orientations in the solvation shell. A strong positive correlation was found between the regularity of solvent molecule orientations in the solvation shell and the experimentally obtained solubility limits for both C60 and PCBM. This correlation was extended to predict a solubility of 36 g/L for PCBM in 1,2,4-trimethylbenze. The relationship between solvation-shell structure and solubility provided detailed insight into solvate formation of C60 and solvation in relation to solvent molecular structure and properties. The determined dependence of the solvation-shell structure on the geometric shape of the solvent might allow for enhanced control of fullerene solution-phase behavior during processing by chemically tailoring the solvent molecular structure, potentially diminishing the need for costly and environmentally harmful halogenated solvents and/or additives.

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Multiparameter solubility model of fullerene C60

Cited by 16 publications

References 29 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

Multiparameter solution model and evaluation of polymer–polymer miscibility using inverse gas chromatography data

Fullerenes in Aromatic Solvents: Correlation between Solvation-Shell Structure, Solvate Formation, and Solubility

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