Biomedical subjects

Stefano Curtarolo

Publications and source records attributed to Stefano Curtarolo.

3 recordsLinked to original sources

PubMed2005

Evolution of topological order in Xe films on a quasicrystal surface.

We report results of the first computer simulation studies of a physically adsorbed gas on a quasicrystalline surface Xe on decagonal Al-Ni-Co. The grand canonical Monte Carlo method is employed, using a semiempirical gas-surface interaction, based on conventional combining rules, and the usual Lennard-Jones Xe-Xe interaction. The resulting adsorption isotherms and calculated structures are consistent with the results of LEED experimental data. The evolution of the bulk film begins in the second layer, while the low coverage behavior is epitaxial. This transition from epitaxial fivefold to bulklike sixfold ordering is temperature dependent, occurring earlier (at lower coverage) for the higher temperatures.

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PubMed2003

Predicting crystal structures with data mining of quantum calculations.

Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures, or with empirical rules that have been extracted from a large amount of experimental information, but have limited predictive power. In this Letter, we transfer the concept of heuristic rule extraction to a large library of ab initio calculated information, and we demonstrate that this can be developed into a tool for crystal structure prediction.

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PubMed2002

Dynamics of an inhomogeneously coarse grained multiscale system.

To study material phenomena simultaneously at various length scales, descriptions in which matter can be coarse grained to arbitrary levels are necessary. Attempts to do this in the static regime (i.e., zero temperature) have already been developed. We present an approach that leads to a dynamics for such coarse grained models. This allows us to obtain temperature-dependent and transport properties. Renormalization group theory is used to create new local potential models between nodes, within the approximation of local thermodynamical equilibrium. Assuming that these potentials give an average description of node dynamics, we calculate thermal and mechanical properties. If this method can be sufficiently generalized it may form the basis of a multiscale molecular dynamics method with time and spatial coarse graining.

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