4,389 research outputs found
Enriching Existing Test Collections with OXPath
Extending TREC-style test collections by incorporating external resources is
a time consuming and challenging task. Making use of freely available web data
requires technical skills to work with APIs or to create a web scraping program
specifically tailored to the task at hand. We present a light-weight
alternative that employs the web data extraction language OXPath to harvest
data to be added to an existing test collection from web resources. We
demonstrate this by creating an extended version of GIRT4 called GIRT4-XT with
additional metadata fields harvested via OXPath from the social sciences portal
Sowiport. This allows the re-use of this collection for other evaluation
purposes like bibliometrics-enhanced retrieval. The demonstrated method can be
applied to a variety of similar scenarios and is not limited to extending
existing collections but can also be used to create completely new ones with
little effort.Comment: Experimental IR Meets Multilinguality, Multimodality, and Interaction
- 8th International Conference of the CLEF Association, CLEF 2017, Dublin,
Ireland, September 11-14, 201
Magnetic friction due to vortex fluctuation
We use Monte Carlo and molecular dynamics simulation to study a magnetic
tip-sample interaction. Our interest is to understand the mechanism of heat
dissipation when the forces involved in the system are magnetic in essence. We
consider a magnetic crystalline substrate composed of several layers
interacting magnetically with a tip. The set is put thermally in equilibrium at
temperature T by using a numerical Monte Carlo technique. By using that
configuration we study its dynamical evolution by integrating numerically the
equations of motion. Our results suggests that the heat dissipation in this
system is closed related to the appearing of vortices in the sample.Comment: 6 pages, 41 figure
Polarization forces in water deduced from single molecule data
Intermolecular polarization interactions in water are determined using a
minimal atomic multipole model constructed with distributed polarizabilities.
Hydrogen bonding and other properties of water-water interactions are
reproduced to fine detail by only three multipoles , , and
and two polarizabilities and , which
characterize a single water molecule and are deduced from single molecule data.Comment: 4 revtex pages, 3 embedded color PS figure
Molecular dynamics simulation of the transport of small molecules across a polymer membrane
The transport of small molecules through a polymer membrane is modeled using the computer simulation technique of molecular dynamics (MD). The transport coefficient is derived from a combination of the excess free energy and the diffusion constant. Both properties are derived from MD simulations, applied to helium and methane in polydimethylsiloxane (PDMS). The diffusional process appears to have the character of a jump diffusion for methane and less so for helium. Jumps are allowed by fluctuations of the size and shape of holes. Experimental diffusion constants are well reproduced. The excess free energies, determined by a particle insertion method, are lower by 5-7 kJ/mol than experimental values. It is shown that, as a result of a higher solubility, methane has a higher permeability constant than helium, despite its lower diffusion constant
Physics of the liquid-liquid critical point
Within the inherent structure (IS) thermodynamic formalism introduced by
Stillinger and Weber [F. H. Stillinger and T. A. Weber, Phys. Rev. A {\bf 25},
978 (1982)] we address the basic question of the physics of the liquid-liquid
transition and of density maxima observed in some complex liquids such as water
by identifying, for the first time, the statistical properties of the potential
energy landscape (PEL) responsible for these anomalies.
We also provide evidence of the connection between density anomalies and the
liquid-liquid critical point. Within the simple (and physically transparent)
model discussed, density anomalies do imply the existence of a liquid-liquid
transition.Comment: Physical Review Letters, in publicatio
On "the complete basis set limit" and plane-wave methods in first-principles simulations of water
Water structure, measured by the height of the first peak in oxygen-oxygen
radial distributions, is converged with respect to plane-wave basis energy
cutoffs for ab initio molecular dynamics simulations, confirming the
reliability of plane-wave methods.Comment: 9 pages, 3 figure
Two-Player Reachability-Price Games on Single-Clock Timed Automata
We study two player reachability-price games on single-clock timed automata.
The problem is as follows: given a state of the automaton, determine whether
the first player can guarantee reaching one of the designated goal locations.
If a goal location can be reached then we also want to compute the optimum
price of doing so. Our contribution is twofold. First, we develop a theory of
cost functions, which provide a comprehensive methodology for the analysis of
this problem. This theory allows us to establish our second contribution, an
EXPTIME algorithm for computing the optimum reachability price, which improves
the existing 3EXPTIME upper bound.Comment: In Proceedings QAPL 2011, arXiv:1107.074
Cooperative Origin of Low-Density Domains in Liquid Water
We study the size of clusters formed by water molecules possessing large
enough tetrahedrality with respect to their nearest neighbors. Using Monte
Carlo simulation of the SPC/E model of water, together with a geometric
analysis based on Voronoi tessellation, we find that regions of lower density
than the bulk are formed by accretion of molecules into clusters exceeding a
minimum size. Clusters are predominantly linear objects and become less compact
as they grow until they reach a size beyond which further accretion is not
accompanied by a density decrease. The results suggest that the formation of
"ice-like" regions in liquid water is cooperative.Comment: 16 pages, 6 figure
Origin of entropy convergence in hydrophobic hydration and protein folding
An information theory model is used to construct a molecular explanation why
hydrophobic solvation entropies measured in calorimetry of protein unfolding
converge at a common temperature. The entropy convergence follows from the weak
temperature dependence of occupancy fluctuations for molecular-scale volumes in
water. The macroscopic expression of the contrasting entropic behavior between
water and common organic solvents is the relative temperature insensitivity of
the water isothermal compressibility. The information theory model provides a
quantitative description of small molecule hydration and predicts a negative
entropy at convergence. Interpretations of entropic contributions to protein
folding should account for this result.Comment: Phys. Rev. Letts. (in press 1996), 3 pages, 3 figure
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