Interweaving PFASST and Parallel Multigrid

The parallel full approximation scheme in space and time (PFASST) introduced by Emmett and Minion in 2012 is an iterative strategy for the temporal parallelization of ODEs and discretized PDEs. As the name suggests, PFASST is similar in spirit to a space-time full approximation scheme multigrid method performed over multiple time steps in parallel. However, since the original focus of PFASST was on the performance of the method in terms of time parallelism, the solution of any spatial system arising from the use of implicit or semi-implicit temporal methods within PFASST have simply been assumed to be solved to some desired accuracy completely at each substep and each iteration by some unspecified procedure. It hence is natural to investigate how iterative solvers in the spatial dimensions can be interwoven with the PFASST iterations and whether this strategy leads to a more efficient overall approach. This paper presents an initial investigation on the relative performance of different strategies for coupling PFASST iterations with multigrid methods for the implicit treatment of diffusion terms in PDEs. In particular, we compare full accuracy multigrid solves at each substep with a small fixed number of multigrid V-cycles. This reduces the cost of each PFASST iteration at the possible expense of a corresponding increase in the number of PFASST iterations needed for convergence. Parallel efficiency of the resulting methods is explored through numerical examples

Molecular Motions in Supercooled and Glassy Ibuprofen: Deuteron Magnetic Resonance and High-Resolution Rheology Study

Using deuteron nuclear magnetic resonance, the molecular motions of specifically isotope-labeled ibuprofen were probed at the carboxylic group and at the methin group next to it. Spin relaxometry revealed slight differences between the molecular motions of the two isotopomers that are rationalized with reference to the hydrogen bonding of the COOH moiety. In the glassy state, a small-angle jump process among about four sites, related to the so-called γ-process, was identified using stimulated-echo spectroscopy. Indications for a Debye-like process, previously found to leave a weak signature in the dielectric loss, could not unambiguously be detected in magnetic resonance or shear mechanical experiments carried out for supercooled liquid ibuprofen

Monofunctionalized pillar[5]arene as a host for alkanediamines

Alkanediamines serve as neutral guests for the recently discovered host pillar[5]arene. The proposed [2]pseudorotaxane nature of the superstructure of the 1:1 host-guest complexes is supported by the template-directed synthesis of a related [2]rotaxane. A synthetic route to monofunctional pillar[5]arenes has also been developed, allowing for the creation of a fluorescent sensor for alkylamine binding. The precursors to this host could act as starting points for a large library of monofunctional pillar[5]arene macrocycles