Biomedical subjects

A Heuer

Publications and source records attributed to A Heuer.

At least 19 recordsLinked to original sources

PubMed2006

Microscopic description of the low-temperature anomalies in silica and lithium silicate via computer simulations.

Information about the nature of the low-temperature anomalies and in particular the properties of the tunneling systems in silica and lithium silica glasses are revealed via computer simulations. The potential energy landscape of these systems is systematically explored for adjacent pairs of local minima which may act as double-well potentials (DWPs) at low temperatures. Three different types of DWPs are distinguished, related to perfectly coordinated silica, intrinsic silica defects, and extrinsic defects. Their properties such as the spatial extension and the dipole moment are characterized in detail. Furthermore, the absolute number of tunneling systems, that is, symmetric DWPs, is estimated. The results are compared with dielectric echo, specific heat, and acoustic experiments on Suprasil I and Suprasil W. A semiquantitative agreement for all relevant features is obtained.

Journal Article↗

PubMed2006

Dynamics of liquid silica as explained by properties of the potential energy landscape.

The dynamics of silica displays an Arrhenius temperature dependence, classifying silica as a strong glass-former. Using recently developed concepts to analyze the potential energy landscape, one can get a far-reaching understanding of the long-range transport of silica. It can be expressed in terms of properties of the thermodynamics as well as local relaxation processes, thereby extending the phenomenological standard picture of a strong glass-former. The local relaxation processes are characterized by complex correlated sequences of bond breaking and reformation processes.

Journal Article↗

PubMed2005

What is moving in silica at 1 K? A computer study of the low-temperature anomalies.

Though the existence of two-level systems (TLS) is widely accepted to explain low-temperature anomalies in many physical observables, knowledge about their properties is very rare. For silica, which is one of the prototype glass-forming systems, we elucidate the properties of the TLS via computer simulations by applying a systematic search algorithm. We get specific information in the configuration space, i.e., about relevant energy scales, the absolute number of TLS, and electric dipole moments. Furthermore, important insight about the real-space realization of the TLS can be obtained. Comparison with experimental observations is included.

Journal Article↗

PubMed2005

Potential-energy landscape of a supercooled liquid and its resemblance to a collection of traps.

It is analyzed whether the potential energy landscape of a glass-forming system can be effectively mapped on a random model which is described in statistical terms. For this purpose we generalize the simple trap model of Monthus and Bouchaud [J. Phys. A 29, 3847 (1996)] by dividing the total system into M weakly interacting identical subsystems, each being described in terms of a trap model. The distribution of traps in this extended trap model (ETM) is fully determined by the thermodynamics of the glass former. The dynamics is described by two adjustable parameters, one characterizing the common energy level of the barriers, the other the strength of the interaction. The comparison is performed for the standard binary mixture Lennard-Jones system with 65 particles. The metabasins, identified in our previous work, are chosen as traps. Comparing molecular dynamics simulations of the Lennard-Jones system with Monte Carlo calculations of the ETM allows one to determine the adjustable parameters. Analysis of the first moment of the waiting distribution yields an optimum agreement when choosing M approximately 3 subsystems. Comparison with the second moment of the waiting time distribution, reflecting dynamic heterogeneities, indicates that the sizes of the subsystems may fluctuate.

Journal Article↗

PubMed2004

Origin of the fragile-to-strong crossover in liquid silica as expressed by its potential-energy landscape.

The origin of the fragile-to-strong crossover in liquid silica is characterized in terms of properties of the potential-energy landscape (PEL). Using the standard BKS model [B. W. H. van Beest, G. J. Kramer, and R. A. van Santen, Phys. Rev. Lett. 64, 1955 (1990)] of silica we observe a low-energy cutoff of the PEL. It is shown that this feature of the PEL is responsible for the occurrence of the fragile-to-strong crossover and may also explain the avoidance of the Kauzmann paradox. The number of defects, i.e., deviations from the ideal tetrahedral structure, vanishes for configurations with energies close to this cutoff. This suggests a structural reason for this cutoff.

Journal Article↗

PubMed2003

What does the potential energy landscape tell us about the dynamics of supercooled liquids and glasses?

For a model glass former we demonstrate via computer simulations how macroscopic dynamic quantities can be inferred from a potential energy landscape (PEL) analysis. The essential step is to consider whole superstructures of many PEL minima, called metabasins, rather than single minima. We show that two types of metabasins exist: some allowing for quasifree motion on the PEL (liquidlike), and the others acting as traps (solidlike). The activated, multistep escapes from the latter metabasins are found to dictate the slowing down of dynamics upon cooling over a much broader temperature range than is currently assumed.

Journal Article↗

PubMed2003

Energy barriers and activated dynamics in a supercooled Lennard-Jones liquid.

We study the relation of the potential energy landscape (PEL) topography to relaxation dynamics of a small model glass former of Lennard-Jones type. The mechanism under investigation is the hopping between superstructures of PEL minima, called metabasins (MBs). Guided by the idea that the mean durations of visits to MBs should reflect the local PEL structure, we first derive the effective depths of MBs from dynamics, by the relation E(app)=d ln /dbeta, where beta=1/k(B)T. Second, we establish a connection of E(app) to the barriers that surround MBs. As the consequence of a rugged PEL, it turns out that escapes from MBs do not happen by single hops between PEL minima, but correspond to complicated multiminima sequences. We introduce the concept of return probabilities to the bottom of the MBs in order to judge when the attraction range of a MB has been left. The energy barriers overcome can then be identified. These turn out to be in good agreement with the effective depths E(app), calculated from dynamics. We are thus able to relate MB lifetimes to their local structure. Moreover, we can trace back the overall diffusive dynamics to the population of MBs and to their local topology, i.e., to purely thermodynamic and structural quantities. Single energy barriers are identified with the help of a new method, which accurately performs a descent along the ridge between two minima. We analyze the population of transition regions between minima, called basin borders. No indication for the mechanism of diffusion to change around the mode-coupling temperature can be found. We discuss the question whether the one-dimensional reaction paths connecting two minima are relevant for the calculation of reaction rates at the temperatures under study.

Journal Article↗

PubMed2003

Hopping in a supercooled Lennard-Jones liquid: metabasins, waiting time distribution, and diffusion.

We investigate the jump motion among potential energy minima of a Lennard-Jones model glass former by extensive computer simulation. From the time series of minima energies, it becomes clear that the energy landscape is organized in superstructures called metabasins. We show that diffusion can be pictured as a random walk among metabasins, and that the whole temperature dependence resides in the distribution of waiting times. The waiting time distribution exhibits algebraic decays: tau(-1/2) for very short times and tau(-alpha) for longer times, where alpha approximately 2 near T(c). We demonstrate that solely the waiting times in the very stable basins account for the temperature dependence of the diffusion constant.

Journal Article↗

PubMed2000

Metastable states as a key to the dynamics of supercooled liquids

Computer simulations of a model glass-forming system are presented, which study the correlation between the dynamics in real space and the topography of the potential energy landscape. This analysis clearly reveals that in the supercooled regime the dynamics is strongly influenced by the presence of deep valleys in the energy landscape, corresponding to long-lived metastable amorphous states. We explicitly relate nonexponential relaxation effects and dynamic heterogeneities to these metastable states and thus to the specific topography of the energy landscape.

Journal Article↗

PubMed2000

Cooperativity and spatial correlations near the glass transition: computer simulation results for hard spheres and disks.

We examine the dynamics of hard spheres and disks at high packing fractions in two and three dimensions, modeling the simplest systems exhibiting a glass transition. As it is well known, cooperativity and dynamic heterogeneity arise as central features when approaching the glass transition from the liquid phase, so an understanding of their underlying physics is of great interest. Cooperativity implies a reduction of the effective degrees of freedom, and we demonstrate a simple way of quantification in terms of the strength and the length scale of dynamic correlations among different particles. These correlations are obtained for different dynamical quantities X(i)(t) that are constructed from single-particle displacements during some observation time t. Of particular interest is the dependence on t. Interestingly, for appropriately chosen X(i)(t) we obtain finite cooperativity in the limit t-->infinity.

Journal Article↗

PubMed1999

Colloidal Fouling of Ultrafiltration Membranes: Impact of Aggregate Structure and Size.

A close coupling between the structure and size of hematite flocs formed in suspension and the permeability of the cake that accumulates on ultrafiltration membranes is observed. Specific resistances of cakes formed from flocs generated under diffusion-limited aggregation conditions are at least an order of magnitude lower than those of cakes formed from flocs generated under reaction-limited aggregation conditions. Similar effects are observed whether the aggregation regime is controlled by salt concentration, pH, or added organic anions. This dramatic difference in cake resistance is considered to arise from the size and fractal properties of the hematite assemblages. The ease of fluid flow through these assemblages will be influenced both by the fractal dimension of the aggregates and by their size relative to primary particle size (since, for fractal aggregates, porosity increases as the size of the aggregate increases). The size and strength of aggregates are also important determinants of the relative effects of permeation drag, shear-induced diffusion, and inertial lift and result, in the studies reported here, in relatively similar rates of particle deposition for both rapidly and slowly formed aggregates. The results presented here suggest that control of cake permeability (and mass) via control of aggregate size and structure is an area with scope for further development though the nature and extent of compaction effects in modifying the fractal properties of aggregates generated in suspension requires attention. Copyright 1999 Academic Press.

Journal Article↗

PubMed1999

Combined reduced 4D 13C exchange and 1H spin diffusion experiment for determining the length scale of dynamic heterogeneities.

A multidimensional static solid-state NMR experiment is described that combines 13C exchange sequences with 1H spin diffusion. It realizes a spatial correlation of different reorientation rates. By means of this experiment the length scale of dynamic heterogeneities can be measured directly. The pulse sequence and phase cycle as well as the experimental setup procedure and data analysis are described in detail. It complements the previous letter on this subject where a brief report of the main results were presented (U. Tracht et al., 1998, Phys. Rev. Lett. 81, 2727). Application of this experiment to an amorphous polymer in the supercooled state yields a length scale of immobile regions of about 3 nm.

Magnetic Resonance Spectroscopy↗

PubMed1999

Potential energy landscape of a model glass former: thermodynamics, anharmonicities, and finite size effects.

It is possible to formulate the thermodynamics of a glass forming system in terms of the properties of inherent structures, which correspond to the minima of the potential energy and build up the potential energy landscape in the high-dimensional configuration space. In this work we quantitatively apply this general approach to a simulated model glass-forming system. We systematically vary the system size between N=20 and N=160. This analysis enables us to determine for which temperature range the properties of the glass former are governed by the regions of the configuration space, close to the inherent structures. Furthermore, we obtain detailed information about the nature of anharmonic contributions. Moreover, we can explain the presence of finite size effects in terms of specific properties of the energy landscape. Finally, determination of the total number of inherent structures for very small systems enables us to estimate the Kauzmann temperature.

Journal Article↗

PubMed1998

Cooperative mechanisms between leg joints of Carausius morosus II. Motor neuron activity and influence of conditional bursting interneuron.

The activity of the motor neuron pools of the protractor coxae muscle and of the thoracic part of the depressor trochanteris muscle during forward walking in the stick insect was investigated, and a spiking local interneuron, able to produce "endogenous bursting" and innervating both motor neuron pools, was identified. Extracellular recordings of the motor neurons innervating the protractor and the thoracic depressor of front, middle, and rear legs, respectively, were made with oil-hook electrodes from the peripheral nerves nl2c and nl4a while the animals were walking on a styrofoam treadwheel. The corresponding leg movements were registered and phase histograms were created with the software Spike2. Intracellular recordings were made in the neuropile of the metathoracic ganglion with glass electrodes filled with the dye Lucifer yellow. In all three legs measured (front, middle, and rear), both motor neuron pools increased their activity during the swing movement. The increase in the activity of the protractor motor neurons started at the end of the stance approximately 100 ms before reaching the posterior extreme position (PEP), and the activity of the large-sized depressor motor neurons increased as soon as the tarsus was lifted at the PEP. A local spiking interneuron was identified that excited both motor neuron pools. In 4 of 23 recordings the interneuron started to burst in synchrony with protractor and thoracic depressor motor neurons. During bursting a depolarizing stimulus reinforced and a hyperpolarizing stimulus inhibited the activity of both motor neuron pools. Thus we conclude that the thoracic part of the depressor trochanteris muscle might be a component of the neuromuscular system that shapes the swing movement. The two proximal joints, subcoxal and coxa-trochanter, connected mechanically via the thoracic part of the depressor trochanteris muscle, are also connected neurally by segmental and intersegmental spiking interneurons (this paper) and by nonspiking local interneurons (see companion paper).

Animals↗

PubMed1996