Symmetric Diblock Copolymers in Thin Films (I): Phase stability in Self-Consistent Field Calculations and Monte Carlo Simulations

We investigate the phase behavior of symmetric AB diblock copolymers confined into a thin film. The film boundaries are parallel, impenetrable and attract the A component of the diblock copolymer. Using a self-consistent field technique [M.W. Matsen, J.Chem.Phys. {\bf 106}, 7781 (1997)], we study the ordered phases as a function of incompatibility $\chi$ and film thickness in the framework of the Gaussian chain model. For large film thickness and small incompatibility, we find first order transitions between phases with different number of lamellae which are parallel oriented to the film boundaries. At high incompatibility or small film thickness, transitions between parallel oriented and perpendicular oriented lamellae occur. We compare the self-consistent field calculations to Monte Carlo simulations of the bond fluctuation model for chain length N=32. In the simulations we quench several systems from $\chi N=0$ to $\chi N=30$ and monitor the morphology into which the diblock copolymers assemble. Three film thicknesses are investigated, corresponding to parallel oriented lamellae with 2 and 4 interfaces and a perpendicular oriented morphology. Good agreement between self-consistent field calculations and Monte Carlo simulations is found.Comment: to appear in J.Chem.Phy

Open shells in reduced-density-matrix-functional theory

Reduced-density-matrix-functional theory is applied to open-shell systems. We introduce a spin-restricted formulation by appropriately expressing approximate correlation-energy functionals in terms of spin-dependent occupation numbers and spin-independent natural orbitals. We demonstrate that the additional constraint of total-spin conservation is indispensable for the proper treatment of open-shell systems. The formalism is applied to the first-row open-shell atoms. The obtained ground-state energies are in very good agreement with the exact values as well as other state of the art quantum chemistry calculationsComment: 4 pages, 2 figures, corrected typo

A note on couette flow of nematic crystals according to the Ericksen–Leslie theory

In order to model the flow of nematic crystals, the theoretical framework according to Ericksen and Leslie is applied. The essentials of the theory are compiled and then specialized to Couette flow. The profiles for linear velocity and orientation angle will be computed and, in particular, we shall also study the rise in temperature due to viscous dissipation, which is frequently ignored by mechanicians. Analytical and numerical solutions for the fields are derived for different boundary conditions and will subsequently be discussed.TU Berlin, Open-Access-Mittel - 201

Bicomplexes, Integrable Models, and Noncommutative Geometry

We discuss a relation between bicomplexes and integrable models, and consider corresponding noncommutative (Moyal) deformations. As an example, a noncommutative version of a Toda field theory is presented.Comment: 6 pages, 1 figure, LaTeX using amssymb.sty and diagrams.sty, to appear in Proceedings of the 1999 Euroconference "Noncommutative geometry and Hopf algebras in Field Theory and Particle Physics

Spin correlation functions in random-exchange s=1/2 XXZ chains

The decay of (disorder-averaged) static spin correlation functions at T=0 for the one-dimensional spin-1/2 XXZ antiferromagnet with uniform longitudinal coupling $J\Delta$ and random transverse coupling $J\lambda_i$ is investigated by numerical calculations for ensembles of finite chains. At $\Delta=0$ (XX model) the calculation is based on the Jordan-Wigner mapping to free lattice fermions for chains with up to N=100 sites. At $\Delta \neq 0$ Lanczos diagonalizations are carried out for chains with up to N=22 sites. The longitudinal correlation function is found to exhibit a power-law decay with an exponent that varies with $\Delta$ and, for nonzero $\Delta$, also with the width of the $\lambda_i$-distribution. The results for the transverse correlation function show a crossover from power-law decay to exponential decay as the exchange disorder is turned on.Comment: RevTex manuscript (7 pages), 4 postscript figure

Collision of Viscoelastic Spheres: Compact Expressions for the Coefficient of Normal Restitution

The coefficient of restitution of colliding viscoelastic spheres is analytically known as a complete series expansion in terms of the impact velocity where all (infinitely many) coefficients are known. While beeing analytically exact, this result is not suitable for applications in efficient event-driven Molecular Dynamics (eMD) or Monte Carlo (MC) simulations. Based on the analytic result, here we derive expressions for the coefficient of restitution which allow for an application in efficient eMD and MC simulations of granular Systems.Comment: 4 pages, 4 figure