Monte Carlo Simulations of the Magnetic Behavior, Ordering Temperature and Magnetocaloric Effects in 1D, 2D and 3D Ferrimagnetic Systems.

As for the systematic investigations of magnetic behaviors and its related properties, computer simulations in extended quantum spin networks have been performed in good conditions via the generalized Ising model using the Monte Carlo-Metropolis algorithm with proven efficiencies. The present work, starting from a real magnetic system, provides detailed insights into the finite size effects and the ferrimagnetic properties in various 1 D, 2D and 3D geometries such as the magnetic moment, ordering temperature, and magnetocaloric effects with the different values of spins localized on the different coordinated sites.

The Effect of Scattering Layer on the Performance of Dye-Sensitized Solar Cells Using TiO2 Hollow Spheres/TiO2 Nanoparticles Films as Photoanodes.

TiO2 hollow spheres were successfully synthesized using poly styrene as the template. Dye-sensitized solar cells are fabricated based on double-layered composite films of TiO2 nanoparticles and TiO2 hollow spheres. The photoelectric conversion performances of Dye-sensitized solar cells based on TiO2 nanoparticles/TiO2 nanoparticles, TiO2 nanoparticles/TiO2 hollow spheres and TiO2 hollow spheres/TiO2 hollow spheres double-layered films are investigated, and their photoelectric conversion efficiencies were determined to 4.52, 7.10 and 5.48%, respectively. Dye-sensitized solar cells based on double layered composite films of TiO2 nanoparticles and TiO2 hollow spheres exhibit the highest photo-electric conversion efficiency mainly due to the combined effect of two factors, the high light scattering of over-layer hollow spheres that enhance harvesting light of the Dye-sensitized solar cells and the under-layer TiO2 nanoparticle layer that ensures good electronic contact between TiO2 film and FTO conducting glass. The double layered composite TiO2 film electrodes are a promising development in enhancing the performance of dye-sensitized solar cells.

Structure and phase behavior of two-Yukawa fluids with competing interactions in planar slit pores.

A density functional perturbation theory, which is based both on the modified fundamental-measure theory and on the first-order mean-spherical approximation for long-range attractive and repulsive interactions, has been developed for studying the structure and phase behaviors of a competing system restricted to slit pores. The hysteresis loop for the adsorption and desorption curves indicates that the system exhibits vapor-cluster and cluster-liquid transitions which depend on the pair potential parameters and the slit width (H). The periodic spacing (D) of the cluster is commensurate with the periodicity of modulation in the particle density distribution and more closely related to the vapor-cluster and cluster-liquid phase transitions of the system. For the cluster phase, we find the transition from a single liquidlike slab to a multi-liquidlike slab with increasing the slit width. The multi-liquidlike slab is formed depending on the periodicity of modulation by finite-size artifacts. The cluster-related phase transitions, such as the vapor-cluster or cluster-liquid transitions occur for H>D, while for HD), the system exhibits two tricritical points, joined to one another by the line of second-order transition. The results support the conclusion that the confinement effect plays an important role in determining the equilibrium phase transition.

Microphase separations of the fluids with spherically symmetric competing interactions.

A density functional perturbation theory has been developed for studying the phase behaviors of a competing system in the spherical pores. The pore size as well as the intensity of competing interactions exerts a strong influence on the vapor-liquid, vapor-cluster, and cluster-liquid transitions of a competing system. The microdomain spacing (D) of the cluster is commensurate with the periodicity of modulation in the particle density distributions of a competing system in a spherical pore with the pore radius (R). For the cluster phase, we find that the multi-vaporlike void is formed depending on the periodicity of modulation by finite-size artifacts. For R < D, the competing system only shows the vapor-liquid transition at a high amplitude. For R > D, the vapor-cluster and cluster-liquid transitions are found at a high amplitude, whereas at a low amplitude, the cluster-liquid transition only occurs. The competing system exhibits two tricritical points, which are joined to one another by the line of second-order transitions at the low and high densities. A comparison with the result of a slit pore shows that (i) the tricritical points in a spherical pore, which has the highest symmetry, occur at a low amplitude compared with that of a slit pore because of the geometrical properties of the pores, and that (ii) the slit pore relatively shows the wide vapor-cluster and cluster-liquid coexistence regions compared with that of a spherical pore: the geometrical symmetry of a pore results in a weaker tendency for phase separation.

Autogenic synthesis of green- and red-emitting single-phase Pr(2)O(2)CO(3) and PrO(1.833) luminescent nanopowders.

This Article reveals a rare synthesis of pure Pr(2)O(2)CO(3) (POC) nanopowder by thermolysis (700 °C) of a single chemical precursor in an autogenic reaction. The autogenic thermolysis of praseodymium acetate is a solvent-free, efficient, and straightforward approach yielding luminescent POC nanoparticles. The as-prepared POC nanopowder converted to PrO(1.833) (PO) powder via combustion. Methodical morphological, structural, and compositional characterizations of POC and PO powders are carried out, supported by mechanistic elucidation and the photoluminescent properties.

Hydrogen bonded network properties in liquid formamide.

Molecular dynamics simulations have been performed for liquid formamide using two different types of potential model (OPLS, Cordeiro). The structural results obtained from simulation were compared to experimental (x-ray and neutron diffraction measurements) outcomes. A generally good agreement for both models examined has been found, but in the hydrogen bonded region (2.9 A) the Cordeiro model shows a slightly better fit. Besides the evaluation of partial radial distribution functions, orientational correlation functions and energy distribution functions, describing the hydrogen bonded structure, have been calculated based on the statistical analysis of configurations, resulting into a new insight in the clustering properties and topology of hydrogen bonded network. It has been shown that in liquid formamide exists a continuous hydrogen bonded network and from the analysis of the distribution of small rings revealed the ring size distribution in liquid formamide. Our study resulted that the ring size distribution of the hydrogen bonded liquid formamide shows a broad distribution with a maximum around 11. It has been found that the topology in formamide is significantly different than in water.

Molecular dynamics simulation study of self-diffusion for penetrable-sphere model fluids.

Molecular dynamics simulations are carried out to investigate the diffusion behavior of penetrable-sphere model fluids characterized by a finite energy barrier ϵ. The self-diffusion coefficient is evaluated from the time-dependent velocity autocorrelation function and mean-square displacement. Detailed insights into the cluster formation for penetrable spheres are gained from the Enskog factor, the effective particle volume fraction, the mean free path, and the collision frequency for both the soft-type penetrable and the hard-type reflective collisions. The simulation data are compared to theoretical predictions from the Boltzmann kinetic equation and from a simple extension to finite ϵ of the Enskog prediction for impenetrable hard spheres (ϵ→∞). A reasonable agreement between theoretical and simulation results is found in the cases of ϵ∗ ≡ ϵ/k(B)T=0.2, 0.5, and 1.0. However, for dense systems (packing fraction ϕ>0.6) with a highly repulsive energy barrier (ϵ∗ = 3.0), a poorer agreement was observed due to metastable static effects of clustering formation and dynamic effects of correlated collision processes among these cluster-forming particles.

Structure of penetrable sphere fluids and mixtures near a slit hard wall: a modified bridge density functional approximation.

The modified density functional theory, which is based both on the bridge density functional and the contact value theorem, has been proposed for the structural properties of penetrable sphere fluids and their mixtures near a slit hard wall. The Verlet-modified bridge function proposed by Choudhury and Ghosh [J. Chem. Phys. 119, 4827 (2003)] for one-component system has been extended for fluid mixtures. The radial distribution functions obtained from the Verlet-modified bridge function are in excellent agreement with computer simulations over a wide range of density and temperature and better than those obtained from the standard integral theories including the Percus-Yevick and hypernetted-chain closures. The calculated particle density distributions confined in a slit pore are also found to be reasonably good compared to the simulation data. Even for high density systems the accuracy of the hypernetted-chain and the mean-field approximation functionals increase with increasing temperature. However, the agreement between theory and simulation slightly deteriorates in the systems of low temperature.

The biological effects of topical alginate treatment in an animal model of skin wound healing.

Wound healing is a dynamic and complex process of tissue repair that involves a number of cellular and molecular events. It proceeds from inflammatory response to reepithelialization and finally to formation of a permanent scar. Alginate is a polymer of guluronic and mannuronic acid that is used as a scaffolding material in biomedical applications. For the purpose of studying wound healing, full-thickness skin defects were produced on the dorsal area in rats. We measured the relative sizes of the wounds on days 3, 5, 7, 14, and 28. The wound sizes were decreased in the alginate-treated group compared with the control group and the vaseline-treated group. The expressions of transforming growth factor-beta1, fibronectin, and vascular endothelial growth factor were significantly decreased in the alginate-treated group compared with the control group, while the expression of collagen-I was increased in the alginate-treated group, as indicated by Western blotting and immunohistochemical staining. These data suggest that alginate has significant wound healing promoting activity. The results from the present study indicate that the effect of alginate on wound healing may involve biological mechanisms associated with the expression of transforming growth factor-beta1, fibronectin, vascular endothelial growth factor, and collagen-I.

Depletion interactions in two-dimensional colloid-polymer mixtures: molecular dynamics simulations.

The depletion interactions acting between two hard colloids immersed in a bath of polymers, in which the interaction potentials include the soft repulsion/attraction, are extensively studied by using the molecular dynamics simulations. The collision frequencies and collision angle distributions for both incidental and reflection conditions are computed to study the dynamic properties of the colloidal mixtures. The depletion effect induced by the polymer-polymer and colloid-polymer interactions are investigated as well as the size ratio of the colloid and polymer. The simulated results show that the strong depletion interaction between two hard colloids appears for the highly asymmetric hard-disc mixtures. The attractive depletion force at contact becomes deeper and the repulsive barrier becomes wider as the asymmetry in size ratio increases. The strong polymer-polymer attraction leads to the purely attractive depletion interaction between two hard colloids, whereas the purely repulsive depletion interaction is induced by the strong colloid-polymer attraction.

Effect of polymer size and chain length on depletion interactions between two colloids.

A density functional theory based on the weighted density has been developed to investigate the depletion interactions between two colloids immersed in a bath of the binary polymer mixtures, where the colloids are modeled as hard spheres and the polymers as freely jointed tangent hard-sphere chain mixtures. The theoretical calculations for the depletion forces between two colloids induced by the polymer are in good agreement with the computer simulations. The effects of polymer packing fraction, degree of polymerization, polymer/polymer size ratio, colloid/polymer size ratio on the depletion interactions, and colloid-colloid second virial coefficient B2 due to polymer-mediated interactions have been studied. With increasing the polymer packing fraction, the depletion interaction becomes more long ranged and the attractive interaction near the colloid becomes deeper. The effect of degree polymerization shows that the long chain gives a more stable dispersion for colloids rather than the short chain. The strong effective colloid-colloid attraction appears for the large colloid/polymer and polymer/polymer size ratio. The location of maximum repulsion Rmax is found to appear Rmax approximately sigmac+Rg2 for the low polymer packing fraction and this is shifted to smaller separation Rmax approximately sigmac+sigmap2 with increasing the polymer packing fraction, where sigmap2 and Rg2 are the small-particle diameter and the radius of gyration of the polymer with the small-particle diameter, respectively.

Statistical properties of two particle systems in a rectangular box: molecular dynamics simulations.

Statistical properties of two particle systems, in which the interaction potentials include the soft repulsion/attraction within a hard rectangular box, are studied using molecular dynamics simulations. The pore size and the potential dependence of van der Waals instability arising from the packing mechanism are investigated. The van der Waals instability strongly depends both on the soft repulsion and on the position of soft attraction in these model systems. An addition of the soft repulsion to the hard-core system gives rise to the van der Waals instability near the position where two particles tend to face each other on the diagonal line of the rectangular box. For the hard-sphere system with the soft repulsion/attractions, the soft attraction significantly enhances the van der Waals instability, whereas, for the square-well spheres with the soft repulsion, the soft attraction reduces the van der Waals instability.