Materials Literature
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Abstract A blend of two polypropylene resins, different in molecular structure, one with linear chains and the other with long chain branches, was investigated to develop microporous membranes through melt extrusion (cast film process) followed by film stretching. The branched component significantly affected the row‐…
Electric polarization induced by a nonhomogeneous deformation field — flexoelectricity — has been investigated in elastomers. A simple model of dipole orientation mechanism controlled by anisotropic free volume is given. The order of magnitude of the polarization to the deformation gradient ratio β predicted by the mo…
We identify hydrogen-related point defects as a dominant defect species involved in (de)hydrogenation of sodium alanate, a viable hydrogen storage material. These defects are positively or negatively charged, and hence their formation energies are Fermi-level dependent---an important feature that has not been recogniz…
Density profiles of a perdeuterated poly(methyl methacrylate) (dPMMA) film spin-coated on a substrate in water, hexane, and methanol, which are "nonsolvents" for dPMMA, were examined along the direction normal to the interface by specular neutron reflectivity (NR). The interfaces of dPMMA with the liquids were diffuse…
In this paper, the ageing behaviour of suspensions of laponite with varying salt concentration is investigated using rheological tools. It is observed that ageing is accompanied by an increase in the complex viscosity. The creep experiments performed at various ages show damped oscillations in the strain. The characte…
Der Einfluss der Porenkrümmung: Ein elektrischer Doppelschichtkondensator (EDLC) auf der Basis eines elektrischen Doppelzylinderkondensators dient als theoretisches Modell für Mesoporen (EDCC). An diese Stelle tritt für die Mikroporen in nanoporösen Kohlenstoffsuperkondensatoren das Modell eines elektrischen Drahts in…
Protection of public and military personnel from chemical and biological warfareagents is an urgent and growing national security need. Along with this idea, we havedeveloped a novel class of fiber optic chemical sensors, for detection of toxic and biologicalmaterials. The design of these fiber optic sensors is based…
The solid-vapour surface tension has been determined by contact angle measurements with polar and non-polar liquids on flat solid surfaces using Axisymmetric Drop Shape Analysis (ADSA) and by capillary penetration experiments on rough and porous solids. For smooth and inert, well prepared solid surfaces (PTFE, FC 721…
We have investigated in detail the self-assembly of a chiral porphyrin trimer in different solvents and correlated this behavior to the aggregation of the molecule at a solid-liquid interface. In n-hexane and cyclohexane, CD spectroscopy and dynamic and static light scattering studies showed that the porphyrin trimer…
Abstract Raman spectroscopy has been used to characterise synthetic mixed carbonate and molybdate hydrotalcites of formula Mg 6 Al 2 (OH) 16 ((CO 3 ) 2− ,(MoO 4 ) 2− )·4H 2 O. The spectra have been used to assess the molecular assembly of the cations and anions in the hydrotalcite structure. The spectra may be conveni…
Molecular replacement is fundamentally a simple trial-and-error method of solving crystal structures when a suitable related model is available. The underlying simplicity of the method is often obscured by the mathematical trickery required to make the searches computationally tractable. This introduction sketches the…
It is not uncommon for protein crystals to crystallize with more than a single molecule per asymmetric unit. When more than a single molecule is present in the asymmetric unit, various pathological situations such as twinning, modulated crystals and pseudo translational or rotational symmetry can arise. The presence o…
For two important metal oxides (MO, M=Mg, Zn) we predict, via accurate electronic structure calculations, that new low-density nanoporous crystalline phases may be accessible via the coalescence of nanocluster building blocks. Specifically, we consider the assembly of cagelike (MO)_{12} clusters exhibiting particularl…
The success of molecular replacement is critically dependent on the quality of the search model. Several model-preparation procedures are integrated in the molecular-replacement program MOLREP. These include model modification on the basis of amino-acid sequence alignment and model correction based on analysis of the…
A dynamic model of protein adsorption on solid surfaces is presented. It is based on the assumption that a protein molecule may change conformation after adsorption. The computed adsorption isotherms are similar in form to experimentally observed isotherms. A model for the experimentally observed reversible potential…
Using molecular simulations, we study the properties of a polymer brush in contact with an explicit solvent under Couette and Poiseuille flow. The solvent is comprised of chemically identical chains. We present evidence that individual, unentangled chains in the dense brush exhibit cyclic, tumbling motion and non-Gaus…
Dithienylhexafluorocyclopentene with (R)- or (S)-N-phenylethylamide substituents formed rod-like and 0.2-1.0 microm-thick platelike crystals by sublimation; upon UV irradiation, the crystals bent concavely to the incident light and finally rolled crystals were obtained; the bent crystals were reconverted to flat cryst…
This paper has been withdrawn by the author due to a crucial citing error in equation 4.
We have performed local STM studies on potassium-doped C60 (KxC60) monolayers over a wide regime of the phase diagram. As K content increases from x = 3 to 5, KxC60 monolayers undergo metal-insulator-metal reentrant phase transitions and exhibit a variety of novel orientational orderings. The most striking new structu…
C60 fullerides are uniquely flexible molecular materials that exhibit a rich variety of behavior, including superconductivity and magnetism in bulk compounds, novel electronic and orientational phases in thin films, and quantum transport in a single-C60 transistor. The complexity of fulleride properties stems from the…