A molecular dynamics simulation of DNA damage induction by ionizing radiation

We present a multi-scale simulation of early stage of DNA damages by the indirect action of hydroxyl ($^\bullet$OH) free radicals generated by electrons and protons. The computational method comprises of interfacing the Geant4-DNA Monte Carlo with the ReaxFF molecular dynamics software. A clustering method was employed to map the coordinates of $^\bullet$OH-radicals extracted from the ionization track-structures onto nano-meter simulation voxels filled with DNA and water molecules. The molecular dynamics simulation provides the time evolution and chemical reactions in individual simulation voxels as well as the energy-landscape accounted for the DNA-$^\bullet$OH chemical reaction that is essential for the first principle enumeration of hydrogen abstractions, chemical bond breaks, and DNA-lesions induced by collection of ions in clusters less than the critical dimension which is approximately 2-3 \AA. We show that the formation of broken bonds leads to DNA base and backbone damages that collectively propagate to DNA single and double strand breaks. For illustration of the methodology, we focused on particles with initial energy of 1 MeV. Our studies reveal a qualitative difference in DNA damage induced by low energy electrons and protons. Electrons mainly generate small pockets of $^\bullet$OH-radicals, randomly dispersed in the cell volume. In contrast, protons generate larger clusters along a straight-line parallel to the direction of the particle. The ratio of the total DNA double strand breaks induced by a single proton and electron track is determined to be $\approx$ 4 in the linear scaling limit. The tool developed in this work can be used in the future to investigate the relative biological effectiveness of light and heavy ions that are used in radiotherapy.Comment: 7 pages, 7 figures, accepted for publication in Physics in Medicine and Biolog

Quantum Hall Ferrimagnetism in lateral quantum dot molecules

We demonstrate the existance of ferrimagnetic and ferromagnetic phases in a spin phase diagram of coupled lateral quantum dot molecules in the quantum Hall regime. The spin phase diagram is determined from Hartree-Fock Configuration Interaction method as a function of electron numbers N, magnetic field B, Zeeman energy, and tunneling barrier height. The quantum Hall ferrimagnetic phase corresponds to spatially imbalanced spin droplets resulting from strong inter-dot coupling of identical dots. The quantum Hall ferromagnetic phases correspond to ferromagnetic coupling of spin polarization at filling factors between $\nu=2$ and $\nu=1$.Comment: 4 pages, 4 figure

Theory of a two-level artificial molecule in laterally coupled quantum Hall droplets

We present a theory of laterally coupled quantum Hall droplets with electron numbers (N1,N2) at filling factor $\nu=2$. We show that the edge states of each droplet are tunnel coupled and form a two-level artificial molecule. By populating the edge states with one electron each a two electron molecule is formed. We predict the singlet-triplet transitions of the effective two-electron molecule as a function of the magnetic field, the number of electrons, and confining potential using the configuration interaction method (CI) coupled with the unrestricted Hartree-Fock (URHF) basis. In addition to the singlet-triplet transitions of a 2 electron molecule involving edge states, triplet transitions involving transfer of electrons to the center of individual dots exist for $(N1 \geq 5, N2 \geq 5)$.Comment: 5 pages, 10 figure

Piezomagnetic Quantum Dots

We study the influence of deformations on magnetic ordering in quantum dots doped with magnetic impurities. The reduction of symmetry and the associated deformation from circular to elliptical quantum confinement lead to the formation of piezomagnetic quantum dots. The strength of elliptical deformation can be controlled by the gate voltage to change the magnitude of magnetization, at a fixed number of carriers and in the absence of applied magnetic field. We reveal a reentrant magnetic ordering with the increase of elliptical deformation and suggest that the piezomagnetic quantum dots can be used as nanoscale magnetic switches.Comment: 4 pages, 3 figure