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Erratum: “Quantum dynamical simulation of the scattering of Ar from a frozen LiF(100) surface based on a first principles interaction potential” [J. Chem. Phys. 143, 014705 (2015)]
No abstract prepared.
Beam dynamic simulation and optimization of the CLIC positron source and the capture linac
The CLIC Positron Source is based on the hybrid target composed of a crystal and an amorphous target. Simulations have been performed from the exit of the amorphous target to the end of pre-injector linac which captures and accelerates the positrons to an energy of 200 MeV. Simulations are performed by the particle tracking code PARMELA. The magnetic field of the AMD is represented in PARMELA by simple coils. Two modes are applied in this study. The first one is accelerating mode based on acceleration after the AMD. The second one is decelerating mode based on deceleration in the first accelerating structure. It is shown that the decelerating mode gives a higher yield for the e{sup +} beam in the end of the Pre-Injector Linac.
Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional
Not Available
Molecular dynamics simulations of the dielectric constants of salt-free and salt-doped polar solvents
Here, we develop a Stockmayer fluid model that accounts for the dielectric responses of polar solvents (water, MeOH, EtOH, acetone, 1-propanol, DMSO, and DMF) and NaCl solutions. These solvent molecules are represented by Lennard-Jones (LJ) spheres with permanent dipole moments and the ions by charged LJ spheres. The simulated dielectric constants of these liquids are comparable to experimental values, including the substantial decrease in the dielectric constant of water upon the addition of NaCl. Moreover, the simulations predict an increase in the dielectric constant when considering the influence of ion translations in addition to the orientation of permanent dipoles.
Molecular dynamics simulation of diffusion in supercooled Cu-Zr alloys
Abstract not provided
Effects of electron–phonon coupling on damage accumulation in molecular dynamics simulations of irradiated nickel
The role of the electronic system in high energy displacement cascades is explored. The energy exchange between the electronic and the atomic subsystem is described by the electron–phonon coupling. The electronic effects on the damage accumulation due to 100 keV Ni ion cascades in nickel, a prototype system to a large group of nickel-based high entropy alloys, are investigated for overlapping cascades. It is shown that the energy exchange between the two subsystems affects microstructure evolution, resulting in the formation of smaller clusters and more isolated defects. This effect is more significant for the vacancy cluster formation and size distribution.
A spectral approach for discrete dislocation dynamics simulations of nanoindentation
Not provided.
Validating simple dynamical simulations of the unitary Fermi gas
Not Available
Beam dynamics simulation of a double pass proton linear accelerator
Not Available
Symplectic particle-in-cell model for space-charge beam dynamics simulation
Not Available
High-pressure phases of liquid silane studied using first-principles molecular dynamics simulations
Not Available
Pasta nucleosynthesis: Molecular dynamics simulations of nuclear statistical equilibrium
Not Available