Materials Literature
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We study the phase diagram of the double exchange model, with antiferromagnetic interactions, in a cubic lattice both at zero and at finite temperature. There is a rich variety of magnetic phases, combined with regions where phase separation takes place. We identify phases, intrinsic to the cubic lattice, which are st…
A method for the simulation of electron scattering and diffraction in solids and molecules within the cluster approach is presented with explicit applications to photoelectron diffraction, electron scattering in molecules, and low-energy electron diffraction. No approximations are made beyond the muffin-tin model, and…
We present a derivation of the stress field for an interacting quantum system within the framework of local density functional theory. The formulation is geometric in nature and exploits the relationship between the strain tensor field and Riemannian metric tensor field. The resultant expression obtained for the stres…
A thiol-functionalized layered magnesium phyllosilicate material (called Mg-MTMS), prepared by a direct and cost-effective co-condensation synthesis, has been investigated as a high-capacity adsorbent for heavy metal ions. Structural characterization by powder X-ray diffraction, infrared spectroscopy, solid-state 13C…
The rate of electron transfer at carbon electrodes depends on various factors such as the structure and morphology of the carbon material used in the electrodes. With the advent of new carbon structures, such as fullerenes and carbon nanotubes, well-defined carbon surfaces have become available to probe electron-trans…
Nonequilibrium molecular dynamics simulations were used to study the structural properties and viscous response of interfaces in binary blends of symmetric polymers. The polymers were made immiscible by increasing the repulsion between unlike species. As the repulsion increased, the interface narrowed, and the fractio…
Nucleation and crystallization of isotactic polypropylene (iPP) has been simulated using molecular dynamics (MD) with and without nucleating agents. MD simulations were carried out with four iPP chains of 90, 180, 270, and 360 backbone carbons each in the presence of a number of derivatives of dibenzylidene sorbitol (…
We study the anisotropic magnetic structures exhibited by electron-doped manganites using a model which incorporates the double exchange between orbitally degenerate ${e}_{g}$ electrons and the superexchange between ${t}_{2g}$ electrons with realistic values of the Hund's coupling ${(J}_{H}),$ the superexchange coupli…
The atomic surfaces modelling technique has been used to solve the structure of the basic Ni-rich Al-Co-Ni decagonal phase. Formula Al70.6Co6.7Ni22.7, space group P10, five-dimensional unit-cell parameters: d1 = d4 = 4.752 (3) A, d2 = d3 = 3.360 (2) A, d5 = 8.1710 (2) A; alpha12 = alpha34 = 69.295 degrees, alpha13 = a…
A general kind of model with hierarchically constrained dynamics is shown to exhibit logarithmic anomalous relaxation similar to a variety of complex strongly interacting materials. The logarithmic behavior describes most of the decay of the response function.
This paper confirms and amplifies our previous demonstration (Sanopoulou, M.; Roussis, P. P.; Petropoulos, J. H. J. Polym. Sci.: Part B: Polym. Phys. 1995, 33, 993) that suitable systematic analysis and model interpretation of various features of weight gain (and loss) kinetic data, can lead to significant unambiguous…
The reaction of CuCl 2 ·2H 2 O and Na 2 C 4 H 2 O 4 (disodium fumarate) in dilute ammonia solution produces 1-D polymeric chain [Cu(μ-C 4 H 2 O 4 )(NH 3 ) 2 ] n (H 2 O) n . The crystal structure of the compound has been solved. The compound crystallizes in the monoclinic system, space group C 2/ m (No. 12), with chemi…
Anomeric equilibrium isotope effects for dissolved sugars are required preludes to understanding isotope effects for these molecules bound to enzymes. This paper presents a full molecule study of the alpha- and beta-anomeric forms of D-glucopyranose in water using deuterium conformational equilibrium isotope effects (…
The graft copolymerization of acrylonitrile and ethyl methacrylate from their binary mixtures onto cellulose has been carried out in the presence of Ce(IV) ions in acidic media at 30 +/- 0.1 degrees C. The graft copolymerization has shown an increasing trend on increasing the feed molarity of the comonomers and on inc…
Two porphyrin-based optoelectronic gates and several prototypical redox-switching components of gates have been synthesized for studies in molecular photonics. Linear and T-shaped molecular optoelectronic gates contain a boron-dipyrrin (BDPY) dye as the input unit, a zinc (Zn) porphyrin as the transmission unit, a fre…
Three-dimensionally ordered macroporous (3DOM) silica materials functionalized with highly dispersed polyoxometalate clusters have been prepared via direct synthesis. Lacunary γ - decatungstosilicate clusters were incorporated into the wall structures of macroporous silica by reaction of the clusters in acidic solutio…
It is shown that the experimental results reported in cond-mat/0010412 do not invalidate the well-known expression for the Kelvin force density in ferrofluids.
We have applied the Ewald-Kornfeld formulation to a tetragonal lattice of point dipoles, in an attempt to examine the effects of geometric anisotropy on the local field distribution. The various problems encountered in the computation of the conditionally convergent summation of the near field are addressed and the me…
We review microstructural fracture growth models suitable for the study of hydraulic fracture processes in disordered porous materials and present some basic results. It is shown that microstructural models exhibit certain similarities to corresponding theories of continua. These similarities are most easily demonstra…
We consider a two-particle system in which a particle is held fixed, and the other one rotates around the axis perpendicular to the line joining the particles centers. The rotating particle leads to a displacement of its polarization charge on the surface. Our results show that the rotational motion of the particles g…