Microstructure measurement and microgeometric packing characterization of rigid polyurethane foam defects

Streak and blister cell defects pose extensive surface problems for rigid polyurethane foams. In this study, these morphological anomalies were visually inspected using 2D optical techniques, and the cell microstructural coefficients including degree of anisotropy, cell circumdiameter, and the volumetric isoperimetric quotient were calculated from the observations. A geometric regular polyhedron approximation method was developed based on relative density equations, in order to characterize the packing structures of both normal and anomalous cells. The reversely calculated cell volume constant, Cc, from polyhedron geometric voxels was compared with the empirical polyhedron cell volume value, Ch. The geometric relationship between actual cells and approximated polyhedrons was characterized by the defined volumetric isoperimetric quotient. Binary packing structures were derived from deviation comparisons between the two cell volume constants, and the assumed partial relative density ratios of the two individual packing polyhedrons. The modelling results show that normal cells have a similar packing to the Weaire-Phelan model, while anomalous cells have a dodecahedron/icosidodecahedron binary packing

Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: A multiscale computational study

We report a computational study of conformations and charge transport characteristics of biphenyldithiol (BPDT) monolayers in the (sqrt(3)×sqrt(3))R30° packing ratio sandwiched between Au(111) electrodes. From force-field molecular-dynamics and annealing simulations of BPDT self-assembled monolayers (SAMs) with up to 100 molecules on a Au(111) substrate, we identify an energetically favorable herringbone-type SAM packing configuration and a less-stable parallel packing configuration. Both SAMs are described by the (2sqrt(3)×sqrt(3))R30° unit cell including two molecules. With subsequent density-functional theory calculations of one unit cell of the (i) herringbone SAM with the molecular tilt angle theta[approximate]15°, (ii) herringbone SAM with theta[approximate]30°, and (iii) parallel SAM with theta[approximate]30°, we confirm that the herringbone packing configuration is more stable than the parallel one but find that the energy variation with respect to the molecule tilting within the herringbone packing is very small. Next, by capping these SAMs with the top Au(111) electrode, we prepare three molecular electronic device models and calculate their coherent charge transport properties within the matrix Green's function approach. Current–voltage (I–V) curves are then obtained via the Landauer–Büttiker formula. We find that at low-bias voltages (|V|~0.5 V), the I–V characteristics of the three models show noticeable differences due to different phenyl band structures. We thus conclude that the BPDT SAM I–V characteristics in the low-bias voltage region are mainly determined by the Si–Au interaction within the individual molecule-electrode contact, while both intramolecular conformation and intermolecular interaction can affect the BPDT SAM I–V characteristics in the high-bias voltage region

Exact Constructions of a Family of Dense Periodic Packings of Tetrahedra

The determination of the densest packings of regular tetrahedra (one of the five Platonic solids) is attracting great attention as evidenced by the rapid pace at which packing records are being broken and the fascinating packing structures that have emerged. Here we provide the most general analytical formulation to date to construct dense periodic packings of tetrahedra with four particles per fundamental cell. This analysis results in six-parameter family of dense tetrahedron packings that includes as special cases recently discovered "dimer" packings of tetrahedra, including the densest known packings with density $\phi= 4000/4671 = 0.856347...$. This study strongly suggests that the latter set of packings are the densest among all packings with a four-particle basis. Whether they are the densest packings of tetrahedra among all packings is an open question, but we offer remarks about this issue. Moreover, we describe a procedure that provides estimates of upper bounds on the maximal density of tetrahedron packings, which could aid in assessing the packing efficiency of candidate dense packings.Comment: It contains 25 pages, 5 figures

Structure of d(TGCGCA)(2) and a comparison with other DNA Hexamers

The X-ray crystal structure of d(TGCGCA)(2) has been determined at 120 K to a resolution of 1.3 Angstrom. Hexamer duplexes, in the Z-DNA conformation, pack in an arrangement similar to the 'pure spermine form' [Egli et al. (1991). Biochemistry, 30, 11388-11402] but with significantly different cell dimensions. The phosphate backbone exists in two equally populated discrete conformations at one nucleotide step, around phosphate 11. The structure contains two ordered cobalt hexammine molecules which have roles in stabilization of both the Z-DNA conformation of the duplex and in crystal packing. A comparison of d(TGCGCA)(2) with other Z-DNA hexamer structures available in the Nucleic Acid Database illustrates the elusive nature of crystal packing. A review of the interactions with the metal cations Na+, Mg2+ and Co3+ reveals a relatively small proportion of phosphate binding and that close contacts between metal ions are common. A prediction of the water structure is compared with the observed pattern in the reported structure

Simulation of Thermal Transport in Open-Cell Metal Foams: Effect of Periodic Unit Cell Structure

Direct simulation of thermal transport in open-cell metal foams is conducted using different periodic unit-cell geometries. The periodic unit-cell structures are constructed by assuming the pore space to be spherical and subtracting the pore space from a unit cube of the metal. Different types of packing arrangement for spheres are considered—body centered cubic, face centered cubic, and the A15 lattice (similar to a Weaire-Phelan unit cell)—which give rise to different foam structures. Effective thermal conductivity, pressure drop, and Nusselt number are computed by imposing periodic boundary conditions for aluminum foams saturated with air or water. The computed values compare well with existing experimental measurements and semiempirical models for porosities greater than 80%. The effect of different foam packing arrangements on the computed thermal and fluid flow characteristics is discussed. The capabilities and limitations of the present approach are identified