Dynamic percolation transition induced by phase separation: A Monte Carlo analysis

The percolation transition of geometric clusters in the three-dimensional, simple cubic, nearest neighbor Ising lattice gas model is investigated in the temperature and concentration region inside the coexistence curve. We consider quenching experiments, where the system starts from an initially completely random configuration (corresponding to equilibrium at infinite temperature), letting the system evolve at the considered temperature according to the Kawasaki spinexchange dynamics. Analyzing the distributionn _l(t) of clusters of sizel at timet, we find that after a time of the order of about 100 Monte Carlo steps per site a percolation transition occurs at a concentration distinctly lower than the percolation concentration of the initial random state. This dynamic percolation transition is analyzed with finite-size scaling methods. While at zero temperature, where the system settles down at a frozen-in cluster distribution and further phase separation stops, the critical exponents associated with this percolation transition are consistent with the universality class of random percolation, the critical behavior of the transient time-dependent percolation occurring at nonzero temperature possibly belongs to a different, new universality class.     

Monte carlo studies of phase transitions in polymer blends and block copolymer melts

Summary The unmixing transition of both symmetrical polymer blends AB (i.e. chain lengthsN _A=N _B=N) and asymmetrical ones (N _B/N _A=2,3) is studied by large-scale Monte Carlo simulations of the bond fluctuation model. Combination of semi-grand-canonical simulation techniques, ?histogram reweighting? and finitesize scaling allows an accurate location of the coexistence curve in the critical region. The variation of the critical temperature with chain length (N) is studied and compared to theoretical predictions. For the symmetrical case, use of chain lengths up toN=512 allows a rough estimation of crossover scaling functions for the crossover from Ising to mean-field exponents. The order-disorder transitions in melts of both symmetric (compositionf=N _A/(N _A+N _B)=1/2) and asymmetric (f=3/4) block copolymers is studied for very short chains (16≤N≤60). The interplay between structure and chain configuration is emphasized. Qualitative evidence for ?dumbell formation? of chains and vacancy enrichment in A-B-interfaces and near hard walls is presented. Paper presented at the I International Conference on Scaling Concepts and Complex Fluids, Copanello, Italy, July 4–8, 1994.     

Monte Carlo simulation of phase separation and clustering in the ABV model

As a model for a binary alloy undergoing an unmixing phase transition, we consider a square lattice where each site can be either taken by an A atom, a B atom, or a vacancy (V), and there exists a repulsive interaction between AB nearest neighbor pairs. Starting from a random initial configuration, unmixing proceeds via random jumps of A atoms or B atoms to nearest neighbor vacant sites. In the absence of any interaction, these jumps occur at jump rates _A and _B, respectively. For a small concentration of vacancies (c _v=0.04) the dynamics of the structure factorS(k,t) and its first two momentsk ₁(t),k ₂ ² (t) is studied during the early stages of phase separation, for several choices of concentrationc _B of B atoms. Forc _B=0.18 also the time evolution of the cluster size distribution is studied. Apart from very early times, the mean cluster sizel(t) as well as the moments of the structure function depend on timet and the ratio of the jump rates (= _B/ _A) only via a scaled timet/(). Qualitatively, the behavior is very similar to the direct exchange model containing no vacancies. Consequences for phase separation of real alloys are briefly discussed.     

Active nonlinear microrheology in a glass-forming Yukawa fluid

A molecular dynamics computer simulation of a glass-forming Yukawa mixture is used to study the anisotropic dynamics of a single particle pulled by a constant force. Beyond linear response, a scaling regime is found where a force-temperature superposition principle of a Peclet number holds. In the latter regime, the diffusion dynamics perpendicular to the force can be mapped on the equilibrium dynamics in terms of an effective temperature, whereas parallel to the force a superdiffusive behavior is seen in the long-time limit. This behavior is associated with a hopping motion from cage to cage and can be qualitatively understood by a simple trap model.     

Monte Carlo computer experiments on critical phenomena and metastable states

Ising and Heisenberg models are studied by the Monte Carlo method. Several hundred up to 60 000 spins located at two- and three-dimensional lattices are treated and various boundary conditions used to elucidate various aspects of phase transitions. Using free boundaries the finite size scaling theory is tested and surface properties are derived, while the periodic boundary condition or the effective field-like ‘self-consistent’ boundary condition are used to derive bulk critical properties. Since Monte Carlo averages can be interpreted as time averages of a stochastic model, ‘critical slowing down of convergence’ occurs. The critical dynamics is investigated in the case of the single spin-flip kinetic Ising model. Also non-equilibrium relaxation processes are treated, e.g. switching on small negative fields the magnetization reversal and nucleation processes are studied. The metastable states found can be understood in terms of a scaling theory and the droplet model. Using a spin exchange model the phase separation kinetics of a binary alloy is simulated.     

Comparing nanoparticle risk perceptions to other known EHS risks

Over the last decade social scientific researchers have examined how the public perceives risks associated with nanotechnology. The body of literature that has emerged has been methodologically diverse. The findings have confirmed that some publics perceive nanotechnology as riskier than others, experts feel nanotechnology is less risky than the public does, and despite risks the public is optimistic about nanotechnology development. However, the extant literature on nanotechnology and risk suffers from sometimes widely divergent findings and has failed to provide a detailed picture of how the public actually feels about nanotechnology risks when compared to other risks. This study addresses the deficiencies in the literature by providing a comparative approach to gauging nanotechnology risks. The findings show that the public does not fear nanotechnology compared to other risks. Out of 24 risks presented to the participants, nanotechnology ranked 19th in terms of overall risk and 20th in terms of “high risk.”     

Ghost rods adopting the role of withdrawn baffles in batch mixer designs

In batch mixers the stirring of a fluid is known to be particularly effective when the motion of the stirring rods form nontrivial braids. This motion is desirable as it generates (predictable) exponential stretching of material lines. Additionally, it has also been recognized that flow structures themselves (such as periodic islands) may adopt the role of proxy or “ghost” stirring rods. For a number of designs (which form nontrivial braids), we investigate the prevalence of ghost rods that effectively replace stationary stirring rods (baffles) as the latter are removed from the batch mixer. We show (for the case of Stokes flow) that designs with fewer baffles have comparable material stretch factors to corresponding designs with all baffles present.     

Über die Synthese von 5-(o-Trifluormethylphenyl)-1H-thieno[3,4—e]-1,4-diazepin-2(3H)-onen

The synthesis of 5-(o-trifluoromethylphenyl)-1H-thieno-[3,4-e]1,4-diazepin-2(3H)-one (7) and its nitration and chlorination in pos. 8 are described.