SupraMOFs: Supramolecular porous materials assembled from metal-nucleobase discrete entities

289 p.

Computer simulation of intrinsic defects in YAlO3 single crystal

National Nature Science Foundation of China (Grant No. 60607015)

The computer simulation of primate (Macaca mulatta) spatial visual delayed response and cerebral prefrontal control function

Cerebral prefrontal function is one of the important aspects in neurobiology. Based on the experimental results of neuroanatomy, neurophysiology, behavioral sciences, and the principles of cybernetics and information theory after constructed a simple model simulating prefrontal control function, this paper simulated the behavior of Macaca mulatta completing delayed tasks both before and after its cerebral prefrontal cortex being damaged. The results indicated that there is an obvious difference in the capacity of completing delayed response tasks for the normal monkeys and those of prefrontal cortex cut away. The results are agreement with experiments. The authors suggest that the factors of affecting complete delayed response tasks might be in information keeping and extracting of memory including information storing, keeping and extracting procedures rather than in information storing process.

Computer simulation of a-Si : H/mu c-Si : H diphasic silicon solar cells

Based on our experimental research on diphasic silicon films, the parameters such as absorption coefficient, mobility lifetime product and bandgap were estimated by means of effective-medium theory. And then computer simulation of a-Si: H/mu c-Si: H diphasic thin film solar cells was performed. It was shown that the more crystalline fraction in the diphasic silicon films, the higher short circuit density, the lower open-circuit voltage and the lower efficiency. From the spectral response, we can see that the response in long wave region was improved significantly with increasing crystalline fraction in the silicon films. Taking Lambertian back refraction into account, the diphasic silicon films with 40%-50% crystalline fraction was considered to be the best intrinsic layer for the bottom solar cell in micromorph tandem.

THE STUDY OF MICROSTRUCTURE IN IRON-DOPED AND SULFUR-DOPED INP CRYSTALS BY MEANS OF HREM AND COMPUTER-SIMULATION

The microstructures in iron- and sulphur-doped InP crystals were studied using both electron microscopy and electron diffraction. A modulated structure has been found in S-doped InP crystal, where the commensurate modulations corresponded to periodicities of 0.68 nm and 0.7 nm in real space and were related to the reflections of the cubic lattice in [111] and [113BAR] directions; they were indexed as q111* = 1/2(a* + b* + c*) and q113BAR* = 1/4(-a* - b* + 3c*), respectively. Single atomic layers of iron precipitate were observed, with preferred orientations along which precipitates are formed. Simulated calculations by means of the dynamical theory of electron diffraction using models for the precipitate structure were in good agreement with our experimental results. The relation between the modulated structure and the precipitates is also discussed.

Bump-Surface Multicompartment Micelles from a Linear ABC Triblock Copolymer: A Combination Study by Experiment and Computer Simulation

Novel bump-surface multicompartment micelles formed by a linear amphiphilic ABC triblock copolymer via self-assembly in selective solvent were successfully observed both in simulation and experiment. The results revealed that the block A forms the most inner core, and the blocks B and C form the inner and outer layers, respectively, and the bumps were formed by block A and more likely to be born on curving surfaces. Moreover, the micelle shape could be controlled by changing the solvent selectivity of the blocks A and B. Spherical, cylindrical, and discoidal micelles with bumpy surfaces were obtained both in experiment and simulation.

Computer simulation of reactive extrusion processes for free radical polymerization

The reactive extrusion for polymerization is an integrated polymer processing technology. A new semi-implicit iterative algorithm was proposed to deal with the complicated relationships among the chemical reaction, the macromolecular structure and the chemorheological property. Then the numerical computation expressions of the average molecular weight, the monomer conversion, and the initiator concentration were deduced, and the computer simulation of the reactive extrusion process for free radical polymerization was carried out, on basis of which reactive processing conditions can be optimized.

Computer simulation of the damage evolution of fiber-reinforced polypropylene-matrix composites with matrix defects

The damage evolution of fiber-reinforced polypropylene-matrix composites with matrix defects was studied via a Monte Carlo technique combined with a finite element method. A finite element model was constructed to predict the effects of various matrix defect shapes on the stress distributions. The results indicated that a small matrix defect had almost no effect on fiber stress distributions other than interfacial shear stress distributions. Then, a finite element model with a statistical distribution of the fiber strength was constructed to investigate the influences of the spatial distribution and the volume fraction of matrix defects on composite failure. The results showed that it was accurate to use the shear-lag models and Green's function methods to predict the tensile strength of composites even though the axial stresses in the matrix were neglected.

Computer simulation of Gd(III) speciation in human interstitial fluid

The speciation and distribution of Gd(III) in human interstitial fluid was studied by computer simulation. The results show that at the background concentration, all the Gd(III) species are soluble and no precipitates appear. However as the total concentration of Gd(III) rises above 2.610 x 10(-9) mol/l the insoluble species become predominant. GdPO4 is formed first as a precipitate and then Gd-2(CO3)(3). Among soluble species, free Gd(III), [Gd(HSA)], [Gd(Ox)] and the ternary complexes of Gd(III) with citrate as the primary ligand are main species when the total concentration of Gd(III) is below 2.074 x 10(-2) mol/l. With the total concentration of Gd(III) further rising, [Gd-3(OH)(4)] begins to appear and gradually becomes a predominant species.

Computer simulation of Zn(II) speciation and effect of Gd(III) on Zn(II) speciation in human blood plasma

The speciation and distribution of Zn(II) and the effect of Gd(III) on Zn(II) speciation in human blood plasma were studied by computer simulation. The results show that, in normal blood plasma, the most predominant species of Zn(II) are [Zn(HSA)] (58.2%), [Zn(IgG)](20.1%), [Zn(Tf)] (10.4%), ternary complexes of [Zn(Cit)(Cys)] (6.6%) and of [Zn(Cys)(His)H] (1.6%), and the binary complex of [Zn(CYS)(2)H] (1.2%). When zinc is deficient, the distribution of Zn(II) species is similar to that in normal blood plasma. Then, the distribution changes with increasing zinc(II) total concentration. Overloading Zn(II) is initially mainly bound to human serum albumin (HSA). As the available amount of HSA is exceeded, phosphate metal and carbonate metal species are established. Gd(III) entering human blood plasma predominantly competes for phosphate and carbonate to form precipitate species. However, Zn(II) complexes with phosphate and carbonate are negligible in normal blood plasma, so Gd(III) only have a little effect on zinc(II) species in human blood plasma at a concentration above 1.0x10(-4) M.

Computer simulation of miscibility and self-assembly structure for polymer-containing systems with special interactions

The miscibility and structure of A-B copolymer/C homopolymer blends with special interactions were studied by a Monte Carlo simulation in two dimensions. The interaction between segment A and segment C was repulsive, whereas it was attractive between segment B and segment C. In order to study the effect of copolymer chain structure on the morphology and structure of A-B copolymer/C homopolymer blends, the alternating, random and block A-B copolymers were introduced into the blends, respectively. The simulation results indicated that the miscibility of A-B block copolymer/C homopolymer blends depended on the chain structure of the A-B copolymer. Compared with alternating or random copolymer, the block copolymer, especially the diblock copolymer, could lead to a poor miscibility of A-B copolymer/C homopolymer blends. Moreover, for diblock A-B copolymer/C homopolymer blends, obvious self-organized core-shell structure was observed in the segment B composition region from 20% to 60%. However, if diblock copolymer composition in the blends is less than 40%, obvious self-organized core-shell structure could be formed in the B-segment component region from 10 to 90%. Furthermore, computer statistical analysis for the simulation results showed that the core sizes tended to increase continuously and their distribution became wider with decreasing B-segment component.

Computer simulation for effect of Pr(III) on Ca(II) speciation in human interstitial fluid

A multiphase model of metal ion speciation in human interstitial fluid was constructed and the effect of Pr(III) on Ca(II) speciation was studied. Results show that free Ca2+, [Ca(HCO3)], and [Ca(Lac)] are the main species of Ca(II). Because of the competition of Pr(III) for ligands with Ca(II), the percentages of free Ca2+, [Ca(Lac)], and [Ca(His)(Thr)H-3] increase gradually and the percentages of CaHPO4(aq) and [Ca(Cit)(His)H-2] decrease gradually with the increase in the total concentration of Pr(III). However, the percentages of [Ca(HCO3)] and CaCO3(aq) first increase and then begin to decrease when the total concentration of Pr(III) exceeds 6.070 x 10(-4) M.

Computer simulation of Gd(III) speciation in human interstitial fluid

The speciation and distribution of Gd(III) in human interstitial fluid was studied by computer simulation. Meantime artificial neural network was applied to the estimation of log beta values of complexes. The results show that the precipitate species, GdPO4 and Gd-2(CO3)(3), are the predominant species. Among soluble species, the free Gd(III), [Gd(HSA)], [Gd(Ox)] and then the ternary complexes of Gd(III) with citrate arc main species and [Gd-3(OH)(4)] becomes the predominant species at the Gd(III) total concentration or 2.2x10(-2)mol/L.