Computer simulation of amino acid sorption on carbon nanotubes

A computer simulation of complexes of (6,6) open carbon nanotubes (CNTs) with neutral molecules, zwitterions and glycine, alanine, and phenylalanine amino acid anions is performed. In starting structures amino acids are arranged in three types: on the external side face, the open end, and inside CNT. The structure is optimized within the density functional theory with regard to the GD3 dispersion correction with and without taking into account solvation effects. It is found that the greatest CNT–amino acid interaction occurs in the neutral aqueous medium at dissociative chemisorption of the zwitterion (adsorption energy 80-90 kcal/mol) and in the basic medium at anion chemisorption (energy ~48-50 kcal/mol) on the open CNT end.     

The influence of clay surface modification with berberine on the sorption of anthocyanins

The influence of preliminary sorption of berberine on the sorption of anthocyanins by bentonite clay was studied. The cation exchange sorption mechanism was found to be replaced by hydrophobic sorption of these compounds after clay modification with berberine. The enthalpy of sorption along the initial isotherm part changed from endothermic to exothermic.     

The influence of polarization of the sorbent on sorption of albumin by carbon fibers

The sorption of bovine serum albumin (BSA) on non-charged and polarized surfaces of carbon fibers (ACF) and carbon fibers modified with titanium hydroxide (ACF-Ti) was studied. It was shown that cathodic polarization considerably influences the reversibility of the BSA sorption and decreases the BSA sorption by ACF and ACF-Ti to a larger extent than anodic polarization. A change in the surface charge mainly influences sorption of albumin by ACF-Ti, which is due to different surface properties of the initial and titaniumcontaining adsorbents. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1496–1498, August, 1998.     

The nature of surface chemical heterogeneities of graphitized carbon black

Experimental evidence is presented for the existence of quinone, aromatic ether, carboxylic acid and phenol groups on the surface of a graphitized carbon black (GCB), that is P-33 (2700°C). This evidence has been achieved by using polarographic analysis of a slurry of GCB particles.Polarographic analysis has been also performed for ungraphitized P-33.By comparison, it appears that the heating at 2700°C does not remarkably change the nature and the amount of chemical groups chemically bound to the surface of the carbon black.     

Control of pertechnetate sorption on activated carbon by surface functional groups

The isotope 99Tc is highly soluble and poorly adsorbed by natural materials under oxidizing conditions, thus being of particular concern for radioactive waste disposal. Activated carbon can potentially be used as an adsorbent for removing Tc from aqueous solutions. We have tested six commercial activated carbon materials for their capabilities for sorption of pertechnetate (TcO4-). The tested materials can be grouped into two distinct types: Type I materials have high sorption capabilities with the distribution coefficients (Kd) varying from 9.5 x 10(5) to 3.2 x 10(3) ml/g as the pH changes from 4.5 to 9.5, whereas type II materials have relatively low sorption capabilities with Kd remaining more or less constant (1.1 x 10(3)-1.8 x 10(3) ml/g) over a similar pH range. The difference in sorption behavior between the two types of materials is attributed to the distribution of surface functional groups. The predominant surface groups are identified as carboxylic and phenolic groups. The carboxylic group can be further divided into three subgroups, A, B, and C, in the order of increasing acidity. The high sorption capabilities of type I materials are found to be caused by the presence of a large fraction of carboxylic subgroups A and B, while the low sorption capabilities of type II materials are due to the exclusive presence of phenolic and carboxylic subgroup C. Therefore, the performance of activated carbon for removing TcO4- can be improved by enhancing the formation of carboxylic subgroups A and B during materials processing.     

The electrochemical oxidation of pentachlorophenol and its sensitive determination at chitosan modified carbon paste electrode

We report on a novel electrochemical method to detect trace pentachlorophenol (PCP) by using a chitosan (CS) modified carbon paste electrode (CS/CPE). Compared with that at a bare carbon paste electrode (CPE), the current response was greatly improved at the CS/CPE due to the enhancement effect of CS. Under optimal working conditions, the oxidation peak current of PCP was proportional to its concentration in the range of 1.0 × 10^?7 to 5.0 × 10^?6 and 5.0 × 10^?6 to 1.0 × 10^?4 mol/L, with an extremely low detection limit of 4.0 × 10^?8 mol/L. Our method was successfully used to detect the PCP concentration in vegetable samples.     

Porogen effect on characteristics of banana pith carbon and the sorption of dichlorophenols

Banana pith was used as precursor material to prepare carbon with and without porogens. Characterization of the carbons showed higher BET surface area (1285 m2/g) for ZnCl2-treated carbon, comparatively. Adsorption experiments were conducted to study the removal of 2,4-dichlorophenol (DCP) from aqueous solutions using the carbons under varying experimental conditions. Decrease in pH increased the percentage removal. All the carbons studied showed greater percentage of DCP removal with decrease in the initial concentration of DCP. Kinetic studies showed that the adsorption of DCP on the carbons was a rapid process. Nonlinear forms of pseudo-first-order and pseudo-second-order models were used to fit the experimental data. Among these the pseudo-first-order model described the data with high correlation coefficients and low percentage error values. Four nonlinear isotherm models including the Langmuir, Freundlich, Toth, and Sips were used to analyze the experimental DCP isotherms under different pH (2-4) conditions. Adsorption capacities (Qmax) from the Langmuir model were found to be 129.4, 67.7, and 49.9 mg/g for ZnCl2-treated, KOH-treated, and porogen-free carbon, respectively, at pH 2. From desorption studies it seemed that chemisorption played a major role in the adsorption process. The results indicated that ZnCl2-treated carbon could effectively remove phenols from wastewater.     

Adsorption of cyanuric acid on activated carbon from aqueous solution: effect of carbon surface modification and thermodynamic characteristics

The performance of a conventional and two surface-modified activated carbon samples was investigated for the sorption of cyanuric acid from aqueous solution by varying the process parameters such as initial concentration, pH, temperature, dose of adsorbents, and agitation time. The modified carbon samples obtained by acid and ammonia treatment of the conventional sample had a higher BET surface area (989 and 1010 m2 g-1, respectively) and higher specific mesopore surface area (27.36 and 33.21 m2 g-1, respectively) compared to the untreated material (820 and 18.25 m2 g-1). The solute removal was found to be favored at lower solute concentration, increased agitation time, increased adsorbent dose, and lower temperature. The modified adsorbents outperformed the conventional activated carbon for sorption of cyanuric acid especially at higher pH (>7.5) and with increasing temperature. The Freundlich model appears to fit the isotherm data better than the Langmuir model. The thermodynamic parameters (DeltaG degrees ads, DeltaH degrees, and DeltaS degrees) were evaluated showing that the sorption process was thermodynamically favorable, spontaneous, and exothermic. The findings can be used for predictive modeling for analysis and design adsorption systems for removal of cyanuric acid and other polar atrazine degradation products from environmental aqueous samples.     

Peroxidic perfluoropolyether for the covalent binding of perfluoropolyether chains on carbon black surface

Peroxidic perfluoropolyethers (PFPEs) are suitable tools for the covalent linkage of fluorinated groups on substrates containing aromatic moieties. Thus the thermal decomposition process of such fluorinated peroxides allowed the covalent linkage of PFPE radicals to the polycyclic aromatic structure of a graphitic carbon black. Contact angle measurements on molded pellets made with modified carbon black powders revealed a gradual enhancement of the hydrophobicity, which follows the increase of the fluorine content on the surface according to XPS experiments. BET analyses also revealed variations of the surface area of carbonaceous samples. Products and by-products were also evaluated by mass balances of decomposed portions of PFPE residues, respectively, PFPE chains bonded on carbon black and PFPE fluids obtained by homocoupling side-reactions. Modified carbonaceous materials were analyzed by solid state ¹⁹F-MAS NMR and the results are in agreement with the proposed radical mechanism.     

Determination of acid sites on carbon surface

Pyridine chemisorbed on acid sites of active carbon was displaced by n-butylamine and the displaced amount was measured spectrophotometrically. This amount, supposed to be proportional to the surface concentration of carboxy groups, depends on the chemical pretreatment of active carbon.

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Grafting of polyesters onto carbon black. VI. Copolymerization of alkylene carbonate with cyclic acid anhydride initiated by alkali metal carboxylate groups on carbon black surface

The ring-opening copolymerization of alkylene carbonate with cyclic acid anhydride was found to be initiated by carbon black containing potassium carboxylate (COOK) groups to give an alternating polymer, i.e., polyester. The polyester was propagated from COOK groups and effectively grafted from carbon black surface: e.g., the grafting ratio of polyester from ethylene carbonate (EC) and phthalic anhydride (PAn) went up to over 100%. On the other hand, the initiating activity of alkali metal carboxylate groups increased, depending on the alkali metal countercation, in the following order: COOLi < COONa < COOK < COORb < COOCs. This order was in agreement with that of increasing electropositivity of the counteraction. The activation energy of the copolymerization of EC with PAn was determined to be 26.3 kcal/mol. The rate of the copolymerization was accelerated in an aprotic solvent such as N-methyl-2-pyrrolidone. Furthermore, the effect of solvent and polymerization temperature on the grafting ratio of polyester was investigated.     

Effect of surface modification of an engineered activated carbon on the sorption of 2,4-dichlorophenoxy acetic acid and benazolin from water

The performance of a conventional (F400) and a surface modified activated carbon (F400AN) has been investigated for the sorption of benazolin and 2,4-dichlorophenoxy acetic acid (2,4-D) from water. It was observed that the modified carbon, F400AN, which was obtained by annealing the conventional sample had a higher BET surface area (960 m2 g(-1) compared to 790 m2 g(-1)) and it had a higher proportion of micropores. This was attributed to the loss of oxygen containing functional groups during the thermal treatment. Zeta potential and pH titration measurements also showed that acidic functionality had been lost on the F400AN sample. The adsorption data were analysed and were fitted well using the Langmuir isotherm. The modified carbon marginally out-performed the conventional activated carbon for sorption of these two herbicides. Thermodynamic parameters (DeltaG0, DeltaH0, and DeltaS0) were determined and their values indicated that the sorption process was spontaneous and endothermic for both herbicides. A pseudo-second-order kinetic model was employed for analysing the kinetic data. It was concluded that the herbicide sorption process was controlled by a film diffusion mechanism.     

The influence of humic acid on the pH-dependent sorption of americium(III) onto kaolinite

This work investigates the sorption of americium [Am(III)] onto kaolinite and the influence of humic acid (HA) as a function of pH (3–11). It has been studied by batch experiments (V/m = 250:1 mL/g, C _Am(III) = 1 × 10⁻⁵ mol/L, C _HA = 50 mg/L). Results showed that the Am(III) sorption onto the kaolinite in the absence of HA was typical, showing increases with pH and a distinct adsorption edge at pH 3–5. However in the presence of HA, Am sorption to kaolinite was significantly affected. HA was shown to enhance Am sorption in the acidic pH range (pH 3–4) due to the formation of additional binding sites for Am coming from HA adsorbed onto kaolinite surface, but reduce Am sorption in the intermediate and high pH above 6 due to the formation of aqueous Am-humate complexes. The results on the ternary interaction of kaolinite–Am–HA are compared with those on the binary system of kaolinite–HA and kaolinite–Am and adsorption mechanism with pH are discussed. Effect of different molecular weight of HA, with three HA fractions separated by ultrafiltration techniques, on the Am sorption to kaolinite were also studied. The results showed that the enhancement of the sorption of Am onto kaolinite at the acidic pH conditions (pH 3–4) was higher with HA fractions of higher molecular weight. Also, the Am sorption over a pH range from 6 to 10 decreased with decreasing molecular weight of HA.     

The sorption properties of carbon nanotubes modified with tetraphenylmethylenediphosphine dioxide in nitric acid media

The distribution of microamounts of La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, and Y nitrates between aqueous solutions of HNO₃ and multiwalled carbon nanotubes noncovalently modified with tetraphenylmethylenediphosphine dioxide (L) was considered depending on the concentration of HNO₃ in the aqueous phase and L in the sorbent phase. Ln(III) ions were shown to pass to the sorbent phase in the form of solvated nitrates Ln(NO₃)₃L₃. The effectiveness of the extraction of such complexes decreases along the series of rare-earth metals as the atomic number of the element in the Periodic Table increases.     

The influence of bending on the performance of flexible carbon black/polymer composite gas sensors

The performance of electronics on flexible substrates suffers under substrate bending leading to reduced device performance. In this article, we highlighted the influence of bending strain on a conductive polymer composite gas sensor and developed a model to investigate the influence of strain. We evaluated the strain influence on the resistance of a gas sensor with respect to sensitivity, filler content, cyclic loading, and electrode orientation. The sensitivity of gas sensors increased with decreasing tensile bending radii. The influence of strain was dominant for gas sensors with less carbon black concentration. Cyclic bending tests showed a decrease of sensor resistance versus time and a plastic deformation. A sensor geometry orientations effect to reduce the sensitivity to bending strain was achieved by aligning the electrode fingers parallel to the strain. A model was successfully implemented to simulate strain influences inside the polymer incorporating the Poisson ratio. We suggest a concept to achieve a strain insensitive gas sensor by creating an orientation between single particles inside the composite. Implementing this results into existing gas sensors will improve the measurement quality and reliability of sensors on flexible substrates. © 2012 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2013     

The possible formation of surface ethylidyne on platinum black and its effect on some catalytic properties

Secondary Ion Mass Spectra of Pt-black exposed to ethylene at 633 K contain a PtC₂H₃ cluster identified tentatively with adsorbed ethylidyne like that reported for single crystal surfaces. The catalytic properties of Pt pretreated by ethylene are, to some respect, superior in hydrocarbon transformations to those containing other, less defined carbonaceous overlayers.

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Bulk and surface structural investigations of diesel engine soot and carbon black

The microstructure and electronic structure of environmentally relevant carbons such as Euro IV heavy duty diesel engine soot, soot from a black smoking diesel engine, spark discharge soot as model aerosol, commercial furnace soot and lamp black are investigated by transmission electron microscopy, electron energy-loss spectroscopy and X-ray photoelectron spectroscopy. The materials exhibit differences in the predominant bonding, which influences microstructure as well as surface functionalization. These chemical and physical properties depend on the formation history of the investigated carbonaceous materials. In this work, a correlation of the microstructure of the samples to the predominant bonding and incorporation of oxygen into the carbons is obtained. It is shown that a high amount of defects and the deviation of the carbons from a perfect graphitic structure results in a increased incorporation of oxygen and hydrogen. A correlation between the length and curvature of graphene layers with the bonding state of carbon atoms and incorporation of oxygen and hydrogen is established.