Implications of deformation and shape coexistence for the nuclear shell model

The successes of the nuclear shell model in explaining the stability properties of magic nuclei are challenged by the observation of rotational bands for which the sequential filling of single-particle energy levels of the spherical shell model are not respected. This Letter proposes criteria for identifying the shell-model configurations appropriate for describing such bands of states.     

Potential polymorphs of aspirin

Aspirin is only found experimentally in one crystal structure. In this article, the method of Karfunkel and Gdanitz is used to predict potential polymorphs of aspirin. The known structure, containing a nonplanar conformer is found, along with a number of other low energy structures, many of which are based on a planar conformer. Semiempirical and ab initio calculations show that the planar conformer is less stable than the experimentally known one. Force field calculations suggest that the planar conformer is more stable. The lattice energy of the experimentally known crystal structure is 1.4 kcal/mol lower than any of the potential crystal structures, even though there are a number of structures with lower total (lattice+intramolecular) energies. Conformational maps indicate that another stable conformation occurs within a few kilocalories per mole of the known structure. Polymorphs are predicted for this conformer, but it is found to pack poorly. It is proposed that routes to producing polymorphs of aspirin might be found if consideration is given to promoting the stability of the planar conformer with appropriate solvents or additives. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 262–273, 1999     

Dynamics of interacting edge defects in copolymer lamellae

It is known that terraces at the air-polymer interface of lamella-forming diblock copolymers do not make discontinuous jumps in height. Despite the underlying discretized structure, the height profiles are smoothly varying. The width of a transition region of a terrace edge in isolation is typically several hundreds of nanometres, resulting from a balance between surface tension, chain stretching penalties, and the enthalpy of mixing. What is less well known in these systems is what happens when two transition regions interact with one another. In this study, we investigate the dynamics of the interactions between copolymer lamellar edges. We find that the data can be well described by a model that assumes a repulsion between adjacent edges. While the model is simplistic, and does not include molecular level details, its agreement with the data suggests that some of the the underlying assumptions provide insight into the complex interplay between defects.     

Uniform Supersonic Expansion for FTIR Absorption Spectroscopy: The nu(5) Band of (NO)(2) at 26 K

A high-resolution Fourier transform interferometer (Bruker IFS 120 HR) was combined with a uniform supersonic expansion produced by means of axisymmetric Laval nozzles. The geometry profile of the nozzle enabled us to work under precise thermodynamic and kinetic conditions. The effect of the cooling rate of different nozzles on cluster nucleation is illustrated. The experimental sensitivity was tested by recording the nu(5) band of (NO)(2) at 26 K. Copyright 2000 Academic Press.