0000000000614818
AUTHOR
F. Torrens
Effect of type, size and deformation on the polarizability of carbon nanotubes from atomic increments
The interacting induced dipole polarization model is used for the calculation of the dipole–dipole polarizability α. The method is tested with single-wall carbon nanotubes (SWNTs) as a function of nanotube radius and elliptical deformation. The results are similar to ab initio reference calculations. For the zigzag tubes, the polarizability follows a remarkably simple law. The calculations effectively differentiate among SWNTs with increasing radial deformations. The polarizability and related properties can be modified continuously and reversibly by the external radial deformation. These results suggest a technology in which mechanical deformation can control chemical properties of the car…
Free energy of solvation of solutes and their partition coefficients in methanol-water binary mixtures
A method is presented that permits semiquantitative estimation of the partitioning of any solute between any two media. The method is adapted to the simulation of multicomponent solvents. As an example, the free energies of solvation ΔG solv,aq o in methanol-water binary mixtures and the partition coefficientsP for organic solvent—aqueous solvent were calculated. The organic solvents studied were 1-octanol, cyclohexane and chloroform. Linear relationships were observed between the relative dielectric constant and the volume fraction of methanol in mixtures with water. The four hydrocarbon models studied were hexane, cyclohexane, hexatriene and benzene. The results are in agreement with calc…
Effect of Packing on Cluster Solvation of Nanotubes
It is discussed the possibility of the existence of single-wall carbon nanotubes (SWNTs) in organic solvents in the form of clusters, containing a number of SWNTs. A theory is developed based on a bundlet model for clusters, which enables describing the distribution function of clusters by size. Comparison of the calculated values of solubility with experimental data would permit obtaining energetic parameters characterizing the interaction of an SWNT with its surrounding, in a solid phase or solution. Fullerenes—SWNTs are unique objects, whose behaviour in many physical situations is characterized by remarkable peculiarities. Peculiarities in solutions show up first in that fullerenes—SWNT…
New structural parameters of fullerenes for principal component analysis
The Kekule structure count and the permanent of the adjacency matrix of fullerenes are related to structural parameters involving the presence of contiguous pentagons p, q, r, q/p and r/p, where p is the number of edges common to two pentagons, q is the number of vertices common to three pentagons and r is the number of pairs of nonadjacent pentagons adjacent to another common pentagon. The cluster analysis of the structural parameters allows classification these parameters. Principal component analysis (PCA) of the structural parameters and the cluster analyses of the fullerenes permit their classification. PCA clearly distinguishes five classes of fullerenes. The cluster analysis of fulle…
Stationary–mobile phase distribution coefficient for polystyrene standards
The measured shifts of the retention volume V R of polystyrene (PS) towards lower values in benzene–methanol (Bz–MeOH), and towards higher values in butanone–heptane (But–Hep) are in agreement with our theoretical model, in which both MeOH and But are adsorbed on Lichrospher. This paved way for us to model the chromatographic stationary (s)-phase as MeOH and the mobile (m)-phase as Bz–MeOH, and to calculate the distribution coefficients for PS. For But–Hep, the s-phase has been modeled as But, and the m-phase as But–Hep. A linear relation for the experimental equilibrium distribution P sm of PS is shown between the s- and m- phases in Bz–MeOH and But–Hep vs. the logarithm of the molecular m…
Computational identification of chemical compounds with potential anti-Chagas activity using a classification tree
Chagas disease is endemic to 21 Latin American countries and is a great public health problem in that region. Current chemotherapy remains unsatisfactory; consequently the need to search for new drugs persists. Here we present a new approach to identify novel compounds with potential anti-chagasic action. A large dataset of 584 compounds, obtained from the Drugs for Neglected Diseases initiative, was selected to develop the computational model. Dragon software was used to calculate the molecular descriptors and WEKA software to obtain the classification tree. The best model shows accuracy greater than 93.4% for the training set; the tree was also validated using a 10-fold cross-validation p…