Biomedical subjects

Paul Tangney

Publications and source records attributed to Paul Tangney.

6 recordsLinked to original sources

PubMed2006

Giant wave-drag enhancement of friction in sliding carbon nanotubes.

Molecular dynamics simulations of coaxial carbon nanotubes in relative sliding motion reveal a striking enhancement of friction when phonons whose group velocity is close to the sliding velocity of the nanotubes are strongly excited. The effect is analogous to the dramatic increase in air drag experienced by aircraft flying close to the speed of sound but differs in that it can occur in multiple velocity ranges with varying magnitude, depending on the atomic level structures of the nanotubes. The phenomenon is a general one that may occur in other nanoscale mechanical systems.

Journal Article↗

PubMed2006

On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter.

The theory underlying the Car-Parrinello extended-Lagrangian approach to ab initio molecular dynamics (CPMD) is reviewed and reexamined using "heavy" ice as a test system. It is emphasized that the adiabatic decoupling in CPMD is not a decoupling of electronic orbitals from the ions but only a decoupling of a subset of the orbital vibrational modes from the rest of the necessarily coupled system of orbitals and ions. Recent work [J. Chem. Phys. 116, 14 (2002)] has pointed out that, due to the orbital-ion coupling that remains once adiabatic decoupling has been achieved, a large value of the fictitious mass mu can lead to systematic errors in the computed forces in CPMD. These errors are further investigated in the present work with a focus on those parts of these errors that are not corrected simply by rescaling the masses of the ions. It is suggested that any comparison of the efficiencies of Born-Oppenheimer molecular dynamics (BOMD) and CPMD should be performed at a similar level of accuracy. If accuracy is judged according to the average magnitude of the systematic errors in the computed forces, the efficiency of BOMD compares more favorably to that of CPMD than previous comparisons have suggested.

Journal Article↗

PubMed2005

Temperature dependence of the band gap of semiconducting carbon nanotubes.

The temperature dependence of the band gap of semiconducting single-wall carbon nanotubes (SWNTs) is calculated by direct evaluation of electron-phonon couplings within a "frozen-phonon" scheme. An interesting diameter and chirality dependence of E(g)(T) is obtained, including nonmonotonic behavior for certain tubes and distinct "family" behavior. These results are traced to a strong and complex coupling between band-edge states and the lowest-energy optical phonon modes in SWNTs. The E(g)(T) curves are modeled by an analytic function with diameter- and chirality-dependent parameters; these provide a valuable guide for systematic estimates of E(g)(T) for any given SWNT. The magnitudes of the temperature shifts at 300 K are smaller than 12 meV and should not affect (n,m) assignments based on optical measurements.

Journal Article↗

PubMed2005

Structural transformations of carbon nanotubes under hydrostatic pressure.

We used simulations with a classical force field to study the transformation under hydrostatic pressure of isolated single-walled nanotubes (SWNT) from a circular to a collapsed cross section. Small-diameter SWNTs deform continuously under pressure, whereas larger-diameter SWNTs display hysteresis and undergo a first-order-like transformation. The different behavior is due to the changing proportions in the total energy of the wall-curvature energy and the van der Waals attraction between opposite walls of the tube.

Journal Article↗

PubMed2004

Dynamic sliding friction between concentric carbon nanotubes.

Molecular dynamics simulations are used to study mechanical energy dissipation in carbon nanotube oscillators of lengths of tens of nanometers. The principal source of friction is found to be the ends of the tubes and hence dynamical friction is virtually independent of the overlap area between tubes. As a result of this, tube commensuration does not lead to significantly increased frictional forces. The friction force is found to depend strongly and nonlinearly on the relative velocity of the tubes. It is suggested that a strong velocity dependence and strong contributions from surface edges may be quite general features of friction at the nanoscale.

Journal Article↗

PubMed2002

Pressure-induced structural changes in liquid SiO2 from Ab initio simulations.

First-principles molecular dynamics simulations at constant pressure have been used to investigate the mechanisms of compression of liquid SiO2. Liquid SiO2 is found to become denser than quartz at a pressure of about 6 GPa, in agreement with extrapolations of lower pressure experimental data. The high compressibility of the liquid is traced to medium-range changes in the topology of the atomic network. These changes consist in an increase of network connectivity caused by the pressure-induced appearance of coordination defects.

Journal Article↗