Properties and structure of N = Z nuclei within relativistic mean field theory

The axially deformed relativistic mean field theory with the force NLSH has been performed in the blocked BCS approximation to investigate the proper-ties and structure of N=Z nuclei from Z=20 to Z=48. Some ground state quantities such as binding energies, quadrupole deformations, one/two-nucleon separation energies, root-mean-squaxe (rms) radii of charge and neutron, and shell gaps have been calculated. The results suggest that large deformations can be found in medium-heavy nuclei with N=Z=38-42. The charge and neutron rms radii increase rapidly beyond the magic number N=Z=28 until Z=42 with increasing nucleon number, which is similar to isotope shift, yet beyond Z=42, they decrease dramatically as the structure changes greatly from Z=42 to Z=43. The evolution of shell gaps with proton number Z can be clearly observed. Besides the appearance of possible new shell closures, some conventional shell closures have been found to disappear in some region. In addition, we found that the Coulomb interaction is not strong enough to breakdown the shell structure of protons in the current region.

Self-assembly of rod-coil-rod ABA-type triblock copolymers

Self-assembled behavior of symmetric ABA rod-coil-rod triblock copolymer melts is studied by applying self-consistent-field lattice techniques in three-dimensional space. The phase diagram is constructed to understand the effects of the chain architecture on the self-assembled behavior. Four stable structures are observed for the ABA rod-coil-rod triblock, i.e., spherelike, lamellar, gyroidlike, and cylindrical structures. Different from AB rod-coil diblock and BAB coil-rod-coil triblock copolymers, the lamellar structure observed in ABA rod-coil-rod triblock copolymer melts is not stable for high volume fraction of the rod component (f(rod)=0.8), which is attributed to the intramolecular interactions between the two rod blocks of the polymer chain.

Self-assembly of T-shaped rod-coil block copolymer melts

Self-assembled behavior of T-shaped rod-coil block copolymer melts is studied by applying self-consistent-field lattice techniques in three-dimensional space. Compared with rod-coil diblock copolymers with the anchor point positioned at one end, the copolymers with the anchor point at the middle of the rod exhibit significantly different phase behaviors. When the rod volume fraction is low, the steric hindrance of the lateral coils prevents the rods stacking into strip or micelle as that in rod-coil diblock copolymers. The competition between interfacial energy and entropy results in the formation of lamellar structures and the increasing thickness of the lamellar layer with increasing rod volume fraction.

Bump-Surface Multicompartment Micelles from a Linear ABC Triblock Copolymer: A Combination Study by Experiment and Computer Simulation

Novel bump-surface multicompartment micelles formed by a linear amphiphilic ABC triblock copolymer via self-assembly in selective solvent were successfully observed both in simulation and experiment. The results revealed that the block A forms the most inner core, and the blocks B and C form the inner and outer layers, respectively, and the bumps were formed by block A and more likely to be born on curving surfaces. Moreover, the micelle shape could be controlled by changing the solvent selectivity of the blocks A and B. Spherical, cylindrical, and discoidal micelles with bumpy surfaces were obtained both in experiment and simulation.

Addition reactions of nitrones on the reconstructed C(100)-2 x 1 surfaces

In this paper, the reactions of nitrone, N-methyl nitrone, N-phenyl nitrone and their hydroxylamine tautomers (vinyl-hydroxylamine, N-methyl-vinyl-hydroxylamine and N-phenyl-vinyl-hydroxylamine) on the reconstructed C(100)-2 x 1 surface have been investigated using hybrid density functional theory (B3LYP), Moller-Plesset second-order perturbation (MP2) and multi-configuration complete-active-space self-consistent-field (CASSCF) methods. The calculations showed that all the nitrones can react with the surface "dimer" via facile 1.3-dipolar cycloaddition with small activation barriers (less than 12.0 kJ/mol at B3LYP/6-31g(d) level). The [2+2] cycloaddition of hydroxylamine tautomers on the C(100) surface follows a diradical mechanism. Hydroxylamine tautomers first form diradical intermediates with the reconstructed C(I 00)-2 x I surface by overcoming a large activation barrier of 50-60 kJ/mol (B3LYP), then generate [2+2] cycloaddition products via diradical transition states with negligible activation barriers. The surface reactions result in hydroxyl or amino-terminated diamond surfaces, which offers new opportunity for further modifications. (C) 2007 Elsevier B.V. All rights reserved.

Mean Field Theory for Sigmoid Belief Networks

We develop a mean field theory for sigmoid belief networks based on ideas from statistical mechanics. Our mean field theory provides a tractable approximation to the true probability distribution in these networks; it also yields a lower bound on the likelihood of evidence. We demonstrate the utility of this framework on a benchmark problem in statistical pattern recognition -- the classification of handwritten digits.

Brackets in the jet-bundle approach to field theory

info:eu-repo/semantics/published

Self-consistent geometry in the computation of the vibrational spectra of molecules

An exact and general approach to study molecular vibrations is provided by the Watson Hamiltonian. Within this framework, it is customary to omit the contribution of the terms with the vibrational angular momentum and the Watson term, especially for the study of large systems. We discover that this omission leads to results which depend on the choice of the reference structure. The self-consistent solution proposed here yields a geometry that coincides with the quantum averaged geometry of the Watson Hamiltonian and appears to be a promising way for the computation of the vibrational spectra of strongly anharmonic systems.

Inelastic quantum transport in nanostructures: The self-consistent Born approximation and correlated electron-ion dynamics

A dynamical method for inelastic transport simulations in nanostructures is compared to a steady-state method based on nonequilibrium Green's functions. A simplified form of the dynamical method produces, in the steady state in the weak-coupling limit, effective self-energies analogous to those in the Born approximation due to electron-phonon coupling. The two methods are then compared numerically on a resonant system consisting of a linear trimer weakly embedded between metal electrodes. This system exhibits an enhanced heating at high biases and long phonon equilibration times. Despite the differences in their formulation, the static and dynamical methods capture local current-induced heating and inelastic corrections to the current with good agreement over a wide range of conditions, except in the limit of very high vibrational excitations where differences begin to emerge.

Lowest energy potentials of Li2 + F accessible at ultracold temperatures

Ab initio calculations for the strongly exoergic Li2+F harpoon reaction are presented using density-functional theory, complete active space self-consistent field, and multireference configuration interaction methods to argue that this reaction would be an ideal candidate for investigation with ultracold molecules. The lowest six states are calculated with the aug-correlation-consistent polarized valence triple-zeta basis set and at least two can be accessed by a ground rovibronic Li2 molecule with zero collision energy at all reaction geometries. The large reactive cross section (characteristic of harpoon reactions) and chemiluminescent products are additional attractive features of these reactions.

Ab initio potentials of F + Li-2 accessible at ultracold temperatures

Ab initio calculations for the strongly exoergic Li-2 + F harpoon reaction are presented using density-functional theory, complete active space self-consistent field, and multireference configuration interaction methods to argue that this reaction would be an ideal candidate for investigation with ultracold molecules. The lowest six states are calculated with the aug-correlation-consistent polarized valence triple-zeta basis set and at least two can be accessed by a ground rovibronic Li-2 molecule with zero collision energy at all reaction geometries. The large reactive cross section (characteristic of harpoon reactions) and chemiluminescent products are additional attractive features of these reactions.