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Molecular Dynamics

Physics Faculty Research & Creative Works

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Full-Text Articles in Physics

Kapitza Resistance Of Si/Sio₂ Interface, Bowen Deng, Aleksandr V. Chernatynskiy, Marat Khafizov, David H. Hurley, Simon R. Phillpot Jan 2014

Kapitza Resistance Of Si/Sio₂ Interface, Bowen Deng, Aleksandr V. Chernatynskiy, Marat Khafizov, David H. Hurley, Simon R. Phillpot

Physics Faculty Research & Creative Works

A phonon wave packet dynamics method is used to characterize the Kapitza resistance of a Si/SiO2 interface in a Si/SiO2/Si heterostructure. By varying the thickness of SiO2 layer sandwiched between two Si layers, we determine the Kapitza resistance for the Si/SiO 2 interface from both wave packet dynamics and a direct, non-equilibrium molecular dynamics approach. The good agreement between the two methods indicates that they have each captured the anharmonic phonon scatterings at the interface. Moreover, detailed analysis provides insights as to how individual phonon mode scatters at the interface and their contribution to the Kapitza …


Phonon Thermal Transport Through Tilt Grain Boundaries In Strontium Titanate, Zexi Zheng, Xiang Chen, Bowen Deng, Aleksandr V. Chernatynskiy, Shengfeng Yang, Jinjun Xiong, Youping Chen Jan 2014

Phonon Thermal Transport Through Tilt Grain Boundaries In Strontium Titanate, Zexi Zheng, Xiang Chen, Bowen Deng, Aleksandr V. Chernatynskiy, Shengfeng Yang, Jinjun Xiong, Youping Chen

Physics Faculty Research & Creative Works

In this work, we perform nonequilibrium molecular dynamics simulations to study phonon scattering at two tilt grain boundaries (GBs) in SrTiO3. Mode-wise energy transmission coefficients are obtained based on phonon wave-packet dynamics simulations. The Kapitza conductance is then quantified using a lattice dynamics approach. The obtained results of the Kapitza conductance of both GBs compare well with those obtained by the direct method, except for the temperature dependence. Contrary to common belief, the results of this work show that the optical modes in SrTiO3 contribute significantly to phonon thermal transport, accounting for over 50% of the Kapitza …


Retrieving Photorecombination Cross Sections Of Atoms From High-Order Harmonic Spectra, Shinichiro Minemoto, Toshihito Umegaki, Yuichiro Oguchi, Toru Morishita, Anh-Thu Le, Shinichi Watanabe, Hirofumi Sakai Dec 2008

Retrieving Photorecombination Cross Sections Of Atoms From High-Order Harmonic Spectra, Shinichiro Minemoto, Toshihito Umegaki, Yuichiro Oguchi, Toru Morishita, Anh-Thu Le, Shinichi Watanabe, Hirofumi Sakai

Physics Faculty Research & Creative Works

We observe high-order harmonic spectra generated from a thin atomic medium, Ar, Kr, and Xe, by intense 800-nm and 1300-nm femtosecond pulses. A clear signature of a single-atom response is observed in the harmonic spectra. Especially in the case of Ar, a Cooper minimum, reflecting the electronic structure of the atom, is observed in the harmonic spectra. We successfully extract the photorecombination cross sections of the atoms in the field-free condition with the help of an accurate recolliding electron wave packet. The present protocol paves the way for exploring ultrafast imaging of molecular dynamics with attosecond resolution.


Retrieval Of Electron-Atom Scattering Cross Sections From Laser-Induced Electron Rescattering Of Atomic Negative Ions In Intense Laser Fields, Xiaoxin Zhou, Zhangjin Chen, Toru Morishita, Anh-Thu Le, C. D. Lin May 2008

Retrieval Of Electron-Atom Scattering Cross Sections From Laser-Induced Electron Rescattering Of Atomic Negative Ions In Intense Laser Fields, Xiaoxin Zhou, Zhangjin Chen, Toru Morishita, Anh-Thu Le, C. D. Lin

Physics Faculty Research & Creative Works

We investigated the two-dimensional electron momentum distributions of atomic negative ions in an intense laser field by solving the time-dependent Schrödinger equation (TDSE) and using the first- and second-order strong-field approximations (SFAs). We showed that photoelectron energy spectra and low-energy photoelectron momentum distributions predicted from SFAs are in reasonable agreement with the solutions from the TDSE. More importantly, we showed that accurate electron-atom elastic scattering cross sections can be retrieved directly from high-energy electron momentum spectra of atomic negative ions in the laser field. This opens up the possibility of measuring electron-atom and electron-molecule scattering cross sections from the photodetachment …


Two-Loop Bethe Logarithms For Non- S Levels, Ulrich D. Jentschura Dec 2006

Two-Loop Bethe Logarithms For Non- S Levels, Ulrich D. Jentschura

Physics Faculty Research & Creative Works

Two-loop Bethe logarithms are calculated for excited P and D states in hydrogenlike systems, and estimates are presented for all states with higher angular momenta. These results complete our knowledge of the P and D energy levels in hydrogen at the order of α8 mec2, where me is the electron mass and c is the speed of light, and scale as Z6, where Z is the nuclear charge number. Our analytic and numerical calculations are consistent with the complete absence of logarithmic terms of order (απ)2 (Zα)6 ln [(Zα)-2] …


Laser-Dressed Vacuum Polarization In A Coulomb Field, A. I. Milstein, Ivan S. Terekhov, Ulrich D. Jentschura, Christoph H. Keitel Nov 2005

Laser-Dressed Vacuum Polarization In A Coulomb Field, A. I. Milstein, Ivan S. Terekhov, Ulrich D. Jentschura, Christoph H. Keitel

Physics Faculty Research & Creative Works

We investigate quantum electrodynamic effects under the influence of an external, time-dependent electromagnetic field, which mediates dynamic modifications of the radiative corrections. Specifically, we consider the quantum electrodynamic vacuum-polarization tensor under the influence of two external background fields: a strong laser field and a nuclear Coulomb field. We calculate the charge and current densities induced by a nuclear Coulomb field in the presence of a laser field. We find the corresponding induced scalar and vector potentials. The induced potential, in first-order perturbation theory, leads to a correction to atomic energy levels. The external laser field breaks the rotational symmetry of …


Positronium Formation In Positron-Li And Positron-Na Collisions At Low Energies, Anh-Thu Le, M. W. J. Bromley, C. D. Lin Mar 2005

Positronium Formation In Positron-Li And Positron-Na Collisions At Low Energies, Anh-Thu Le, M. W. J. Bromley, C. D. Lin

Physics Faculty Research & Creative Works

We present the positronium formation cross sections for a positron colliding with lithium and sodium for the collision energies from 0.01 eV up to 20 eV by the hyperspherical close-coupling method. For Li, our results agree with the experimental data and with other calculations. Our results for Na remain in agreement with previous close-coupling calculations, but do not support the latest experimental data for Na below 1 eV. To validate our model potentials and method in the low-energy regime, the binding energies of positronic lithium and positronic sodium as well as the s-wave scattering lengths for positronium scattering from Li⁺ …


Breakup Of H₂ In Singly Ionizing Collisions With Fast Protons: Channel-Selective Low-Energy Electron Spectra, Christina Dimopoulou, Robert Moshammer, Daniel Fischer, C. Hohr, Alexander Dorn, Pablo Daniel Fainstein, Jose R. Crespo Lopez-Urrutia, Claus Dieter Schroter, Holger Kollmus, Rido Mann, Siegbert Hagmann, Joachim Hermann Ullrich Sep 2004

Breakup Of H₂ In Singly Ionizing Collisions With Fast Protons: Channel-Selective Low-Energy Electron Spectra, Christina Dimopoulou, Robert Moshammer, Daniel Fischer, C. Hohr, Alexander Dorn, Pablo Daniel Fainstein, Jose R. Crespo Lopez-Urrutia, Claus Dieter Schroter, Holger Kollmus, Rido Mann, Siegbert Hagmann, Joachim Hermann Ullrich

Physics Faculty Research & Creative Works

The dissociation of H2 in singly ionizing collisions with fast protons was analyzed using channel-selective low-energy electron spectra. Dissociative and nondissociative single ionization of H2 by 6MeV proton impact was described in a kinematically by determining momentum vectors of electron and H+ fragment of H2+ target ion, respectively. The electron spectra exhibited role of autoionization of doubly and singly excited states of H2. The doubly and singly excited states of H2 involve coupling between electronic and nuclear motion of molecule.


Extrapolation Of The Zα-Expansion And Two-Loop Bound-State Energy Shifts, Ulrich D. Jentschura Jul 2003

Extrapolation Of The Zα-Expansion And Two-Loop Bound-State Energy Shifts, Ulrich D. Jentschura

Physics Faculty Research & Creative Works

Quantum electrodynamic (QED) effects that shift the binding energies of hydrogenic energy levels have been expressed in terms of a semi-analytic expansion in powers of Zα and ln[(Zα)-2], where Z is the nuclear charge number and α is the fine-structure constant. For many QED effects, numerical data are available in the domain of high Z where the Zα expansion fails. In this Letter, we demonstrate that it is possible, within certain limits of accuracy, to extrapolate the Zα-expansion from the low-Z to the high-Z domain. We also review two-loop self-energy effects and provide an estimate for the problematic …


Projectile-Charge Sign Dependence Of Four-Particle Dynamics In Helium Double Ionization, Daniel Fischer, Robert Moshammer, Alexander Dorn, Jose R. Crespo Lopez-Urrutia, Bernold Feuerstein, C. Hohr, Claus Dieter Schroter, Siegbert Hagmann, Holger Kollmus, Rido Mann, Bhas Bapat, Joachim Hermann Ullrich, Holger Kollmus Jun 2003

Projectile-Charge Sign Dependence Of Four-Particle Dynamics In Helium Double Ionization, Daniel Fischer, Robert Moshammer, Alexander Dorn, Jose R. Crespo Lopez-Urrutia, Bernold Feuerstein, C. Hohr, Claus Dieter Schroter, Siegbert Hagmann, Holger Kollmus, Rido Mann, Bhas Bapat, Joachim Hermann Ullrich, Holger Kollmus

Physics Faculty Research & Creative Works

Double ionization of helium by 6 MeV proton impact has been explored in a kinematically complete experiment using a “reaction microscope.” For the first time, fully differential cross sections for positively charged projectiles have been obtained and compared with data from 2 keV electron impact. The significant differences observed in the angular distribution of the ejected electrons are attributed to the charge sign of the projectile, resulting in different dynamics of the four-particle Coulomb system, which is not considered in the first Born approximation.


Non-Sequential Double Ionization Of Ne In Intense Laser Pulses: A Coincidence Experiment, Robert Moshammer, Bernold Feuerstein, Daniel Fischer, Alexander Dorn, Claus Dieter Schroter, J. Deipenwisch, Jose R. Crespo Lopez-Urrutia, C. Hohr, Paul B. Neumayer, Joachim Hermann Ullrich, Horst Rottke, Christoph Trump, M. Wittmann, Georg Korn, Wolfgang Sandner Mar 2001

Non-Sequential Double Ionization Of Ne In Intense Laser Pulses: A Coincidence Experiment, Robert Moshammer, Bernold Feuerstein, Daniel Fischer, Alexander Dorn, Claus Dieter Schroter, J. Deipenwisch, Jose R. Crespo Lopez-Urrutia, C. Hohr, Paul B. Neumayer, Joachim Hermann Ullrich, Horst Rottke, Christoph Trump, M. Wittmann, Georg Korn, Wolfgang Sandner

Physics Faculty Research & Creative Works

The dynamics of Neon double ionization by 25 fs, 1.0 PW/cm2 laser pulses at 795 nm has been studied in a many particle coincidence experiment. The momentum vectors of all ejected atomic fragments (electrons and ions) have been measured using combined electron and recoil-ion momentum spectroscopy. Electron emission spectra for double and single ionization will be discussed. In both processes the mean electron energies differ considerably and high energetic electrons with energies of more than 120 eV have been observed for double ionization. The experimental results are in qualitative agreement with the rescattering model.