Biomedical subjects

J W Halley

Publications and source records attributed to J W Halley.

3 recordsLinked to original sources

PubMed2005

Mechanisms of lithium transport in amorphous polyethylene oxide.

We report calculations using a previously reported model of lithium perchlorate in polyethylene oxide in order to understand the mechanism of lithium transport in these systems. Using an algorithm suggested by Voter, we find results for the diffusion rate which are quite close to experimental values. By analysis of the individual events in which large lithium motions occur during short times, we find that no single type of rearrangement of the lithium environment characterizes these events. We estimate the free energies of the lithium ion as a function of position during these events by calculation of potentials of mean force and thus derive an approximate map of the free energy as a function of lithium position during these events. The results are consistent with a Marcus-like picture in which the system slowly climbs a free energy barrier dominated by rearrangement of the polymer around the lithium ions, after which the lithium moves very quickly to a new position. Reducing the torsion forces in the model causes the diffusion rates to increase.

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PubMed2003

Dynamics of low-energy helium vapor pulses.

We report results of experiments in which pulses of helium vapor are produced by a current pulse in a chromium film covered with superfluid helium at around 0.3 K. The pulses were detected by a titanium bolometer operating at 0.47 K. The shape of the detected signal is a strong function of the power of the initiating current pulse. For low powers the signal from a single current pulse also contains a single peak, but for higher powers, a single current pulse produces two and then at the highest powers, three peak signals. To analyze the origin of these phenomena we report results of hybrid gas-dynamics and hydrodynamics simulations, which demonstrate that the signals arise from shock waves formed in the vapor. The shock waves form due to the presence of a gradient in the small ambient background of helium vapor in the chamber and are extremely sensitive to the pulse power.

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PubMed2002

Self consistent direct dynamics studies of interfaces.

To reach the goal of prediction of electrochemical behavior from first principles, it appears increasingly evident that an intermediate stage, between ab initio calculation and Monte Carlo or classical molecular dynamics, will be required. Here we report progress on the development of such an intermediate computational method, using a self consistent tight binding approach, and report some preliminary results on the structure and dynamics of water on the 110 face of rutile titanium dioxide.

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