8,270 research outputs found
Current dependence of grain boundary magnetoresistance in La_0.67Ca_0.33MnO_3 films
We prepared epitaxial ferromagnetic manganite films on bicrystal substrates
by pulsed laser ablation. Their low- and high-field magnetoresistance (MR) was
measured as a function of magnetic field, temperature and current. At low
temperatures hysteretic changes in resistivity up to 70% due to switching of
magnetic domains at the coercitive field are observed. The strongly non-ohmic
behavior of the current-voltage leads to a complete suppression of the MR
effect at high bias currents with the identical current dependence at low and
high magnetic fields. We discuss the data in view of tunneling and mesoscale
magnetic transport models and propose an explicit dependence of the spin
polarization on the applied current in the grain boundary region.Comment: 5 pages, to appear in J. Appl. Phy
Inferring Chemical Reaction Patterns Using Rule Composition in Graph Grammars
Modeling molecules as undirected graphs and chemical reactions as graph
rewriting operations is a natural and convenient approach tom odeling
chemistry. Graph grammar rules are most naturally employed to model elementary
reactions like merging, splitting, and isomerisation of molecules. It is often
convenient, in particular in the analysis of larger systems, to summarize
several subsequent reactions into a single composite chemical reaction. We use
a generic approach for composing graph grammar rules to define a chemically
useful rule compositions. We iteratively apply these rule compositions to
elementary transformations in order to automatically infer complex
transformation patterns. This is useful for instance to understand the net
effect of complex catalytic cycles such as the Formose reaction. The
automatically inferred graph grammar rule is a generic representative that also
covers the overall reaction pattern of the Formose cycle, namely two carbonyl
groups that can react with a bound glycolaldehyde to a second glycolaldehyde.
Rule composition also can be used to study polymerization reactions as well as
more complicated iterative reaction schemes. Terpenes and the polyketides, for
instance, form two naturally occurring classes of compounds of utmost
pharmaceutical interest that can be understood as "generalized polymers"
consisting of five-carbon (isoprene) and two-carbon units, respectively
Generic Strategies for Chemical Space Exploration
Computational approaches to exploring "chemical universes", i.e., very large
sets, potentially infinite sets of compounds that can be constructed by a
prescribed collection of reaction mechanisms, in practice suffer from a
combinatorial explosion. It quickly becomes impossible to test, for all pairs
of compounds in a rapidly growing network, whether they can react with each
other. More sophisticated and efficient strategies are therefore required to
construct very large chemical reaction networks.
Undirected labeled graphs and graph rewriting are natural models of chemical
compounds and chemical reactions. Borrowing the idea of partial evaluation from
functional programming, we introduce partial applications of rewrite rules.
Binding substrate to rules increases the number of rules but drastically prunes
the substrate sets to which it might match, resulting in dramatically reduced
resource requirements. At the same time, exploration strategies can be guided,
e.g. based on restrictions on the product molecules to avoid the explicit
enumeration of very unlikely compounds. To this end we introduce here a generic
framework for the specification of exploration strategies in graph-rewriting
systems. Using key examples of complex chemical networks from sugar chemistry
and the realm of metabolic networks we demonstrate the feasibility of a
high-level strategy framework.
The ideas presented here can not only be used for a strategy-based chemical
space exploration that has close correspondence of experimental results, but
are much more general. In particular, the framework can be used to emulate
higher-level transformation models such as illustrated in a small puzzle game
Ferroelectricity and structure of BaTiO3 grown on YBa2Cu3O7-d thin films
We have investigated the crystal structure and the ferroelectric properties
of BaTiO3 thin films with YBa2Cu3O7-d as the bottom and Au as the top
electrode. Epitaxial heterostructures of YBa2Cu3O7-d and BaTiO3 were prepared
by dc and rf sputtering, respectively. The crystal structure of the films was
characterised by x-ray diffraction. The ferroelectric behaviour of the BaTiO3
films was confirmed by hysteresis loop measurements using a Sawyer Tower
circuit. We obtain a coercive field of 30 kV/cm and a remanent polarisation of
1.25 \muC/cm. At sub-switching fields the capacitance of the films obeys a
relation analogous to the Rayleigh law. This behaviour indicates an interaction
of domain walls with randomly distributed pinning centres. At a field of 5 MV/m
we calculate 3% contribution of irreversible domain wall motion to the total
dielectric constant.Comment: 12 pages and 9 figure
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