Biomedical subjects

J M Gomez Llorente

Publications and source records attributed to J M Gomez Llorente.

6 recordsLinked to original sources

PubMed2006

Global potential energy minima of C60(H2O)n clusters.

Likely candidates for the global potential energy minima of C60(H2O)n clusters with n < or = 21 are found using basin-hopping global optimization. The potential energy surfaces are constructed using the TIP4P intermolecular potential for the water molecules, a Lennard-Jones water-fullerene potential, and a water-fullerene polarization potential, which depends on the first few nonvanishing C60 multipole polarizabilities. This combination produces a rather hydrophobic water-fullerene interaction. As a consequence, the water component of the lowest C60(H2O)n minima is quite closely related to low-lying minima of the corresponding TIP4P (H2O)n clusters. In most cases, the geometrical substructure of the water molecules in the C60(H2O)n global minimum coincides with that of the corresponding free water cluster. Exceptions occur when the interaction with C60 induces a change in geometry. This qualitative picture does not change significantly if we use the TIP3P model for the water-water interaction. Structures such as C60@(H2O)60, in which the water molecules surround the C60 fullerene, correspond to local minima with much higher potential energies. For such a structure to become the global minimum, the magnitude of the water-fullerene interaction must be increased to an unphysical value.

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PubMed2005

Theoretical support for buckyonions as carriers of the UV interstellar extinction feature.

Theoretically simulated UV-visible photoabsorption spectra of the buckyonions are compared with the most recent and complete experimental data. The very good agreement found provides support for our theoretical model of the buckyonions and allows for a detailed analysis of the correspondence between these spectra and the UV interstellar extinction feature. The excellent agreement found between the theoretical and observational features and the consistency of the former with the observational data constraints gives very strong support for the buckyonion origin of the UV interstellar spectrum.

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PubMed2004

Lowest-energy structures of (C60)nX (X=Li+,Na+,K+,Cl-) and (C60)nYCl (Y=Li,Na,K) clusters for n</=13.

Basin-hopping global optimization is used to find likely candidates for the lowest minima on the potential energy surface of (C(60))(n)X (X=Li(+),Na(+),K(+),Cl(-)) and (C(60))(n)YCl (Y=Li,Na,K) clusters with n</=13. The energy is evaluated using the Girifalco form for the C(60) intermolecular potential along with a polarization potential, which depends on the first few nonvanishing C(60) multipole polarizabilities. We find that the ions occupy interstitial sites of a (C(60))(n) cluster, the coordination shell being triangular for Li(+), tetrahedral for Na(+) and K(+), and octahedral for Cl(-). When the required coordination site does not exist in the corresponding (C(60))(n) global minimum, the lowest minimum of the doped system may be based on an alternative geometry. This situation is particularly common in the Cl(-) complexes, where the (C(60))(n) global minima with icosahedral packing change into decahedral or closed-packed forms for the ions. In all the ions we find a significant binding energy for the doped cluster. In the alkali chloride complexes the preferred coordination for the diatomic moiety is octahedral and is basically determined by the Cl(-) ion. However, the smaller polarization energies in this case mean that a change in structure from the (C(60))(n) global minimum does not necessarily occur if there is no octahedral site.

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PubMed2004

A theoretical model of the photoabsorption spectra of carbon buckyonions.

A theoretical model has been developed to predict the photoabsorption spectra of spherical carbon buckyonions in the region dominated by the pi-plasmon feature. This model makes use of the microscopic electronic structure of the system, which is provided by an effective Huckel one-electron model. The important screening effects are treated within the random phase approximation, whose form is an extension to the dynamic case of the one derived in a previous work for the static polarizabilities of these species. A systematic analysis as a function of the buckyonion size is performed. We compare the spectra obtained in this way with those derived from a different representation of the electron motion, namely a two-dimensional spherical electron gas, and from a classical dielectric model.

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PubMed2002

Locating Pollicott-Ruelle resonances in chaotic dynamical systems: a class of numerical schemes.

A class of numerical methods to determine Pollicott-Ruelle resonances in chaotic dynamical systems is proposed. This is achieved by relating some existing procedures that make use of the Padé approximants, and interpolating exponentials to both the memory function techniques used in the theory of relaxation and the filter diagonalization method used in the harmonic inversion of time correlation functions. This relationship leads to a theoretical framework in which all these methods become equivalent and which allows for new and improved numerical schemes.

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PubMed2002

Nonperturbative coherent population trapping: an analytic model.

Coherent population trapping is shown to occur in a driven symmetric double-well potential in the strong-field regime. The system parameters have been chosen to reproduce the 0(-) <--> 3(+) transition of the inversion mode of the ammonia molecule. For a molecule initially prepared in its lower doublet we find that, under certain circumstances, the 3(+) level remains unpopulated, and this occurs in spite of the fact that the laser field is resonant with the 0(-) <--> 3(+) transition and intense enough so as to strongly mix the 0(+) and 0(-) ground states. This counterintuitive result constitutes a coherent population trapping phenomenon of nonperturbative origin which cannot be accounted for with the usual models.

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