Materials Literature
按标题、摘要、年份、主题和来源检索公开元数据。结果保留作者、摘要、分类与原始来源链接。
We have optimized the ground-state geometry of nine series of increasingly long oligomers, using six hybrid density functionals (O3LYP, B3LYP, B97-1, B98, PBE0, and BHHLYP) combined with three different atomic basis sets. In each case, the obtained bond length alternation (BLA) is compared to the corresponding MP2 val…
Abstract In this study a blue‐light‐emitting conjugated polymer, poly(9,9‐dioctylfluorene), is confined to the interlayer space of inorganic, layered metal dichalcogenide materials, metallic MoS 2 , and semiconducting SnS 2 . The nanocomposites are prepared through Li intercalation into the inorganic compound, exfolia…
At six temperatures T between 10 and 50 degrees C and at mole fractions x(g) of glycerol (0<x(g)<or=0.9) the complex (electric) permittivity epsilon(nu) of glycerol/water mixtures has been measured as a function of frequency nu between 1 MHz and 40 GHz. The spectra of the glycerol/water mixtures can be well represente…
The new europium(III) chelate [2,2',2'',2'''-[[4'-(aminobiphenyl-4-yl)-2,2':6',2''-terpyridine- 6,6''-diyl]bis(methylenenitrilo)]tetrakis(acetato)] europium(III) (ATBTA-Eu3+) and its 4,6-dichloro-1,3,5-triazinyl and succinimidyl derivatives (DTBTA and NHS-ATBTA, respectively) were synthesized and characterized. Both l…
Two functionalized dilactones with protected hydroxyl groups, benzyloxymethyl methyl glycolide ( 4a ) and benzyloxymethyl glycolide ( 4b ), were synthesized and converted to the corresponding polyesters by ring-opening polymerization in the melt (at 110 °C using benzyl alcohol and SnOct 2 as initiator and catalyst, re…
Molecular mechanics has been widely used to analytically study mechanical behaviour of carbon nanotubes. However, explicit expressions for elastic properties of carbon nanotubes are so far confined to some special cases due to the lack of fully constructed governing equations for the molecular mechanics model. In this…
In a previous study, dissipative particle dynamics simulation was used to qualitatively clarify the phase diagram of the amphiphilic molecule hexaethylene glycol dodecyl ether (C12E6). In the present study, the hydrophilicity dependence of the phase structure was clarified qualitatively by varying the interaction pote…
The need to easily and quickly count larger numbers of nanoparticles, in order to obtain statistically useful size and size-distribution data, is addressed via the use of a readily available, free, public-domain program for particle counting, NIH-Image (and 2 others derived from it, Scion Image and Image J), collectiv…
We report on lattice specific heat of bulk hexagonal GaN measured by the heat flow method in the temperature range 20-300 K and by the adiabatic method in the range 5-70 K. We fit the experimental data using two temperatures model. The best fit with the accuracy of 3 % was obtained for the temperature independent Deby…
In a previous study (Comp. Phys. Com.(2005) Vol.169, 139-143), we clarified the dependence of the phase structure on the hydrophilicity of an amphiphilic molecule by varying the interaction potential between the hydrophilic molecule and water(aAA) in a dissipative particle dynamics (DPD) simulation using the Jury mode…
We report the magnetic behavior of spinel chromite $\mathrm{Mn}{\mathrm{Cr}}_{2}{\mathrm{O}}_{4}$. Bulk $\mathrm{Mn}{\mathrm{Cr}}_{2}{\mathrm{O}}_{4}$ shows a sequence of magnetic states, i.e., paramagnetic (PM) to collinear ferrimagnetic (FM) state below ${T}_{C}\ensuremath{\sim}45\phantom{\rule{0.3em}{0ex}}\mathrm{K…
We report on a comprehensive study of the ferromagnetic moment per Mn atom in (Ga,Mn)As ferromagnetic semiconductors. Theoretical discussion is based on microscopic calculations and on an effective model of Mn local moments antiferromagnetically coupled to valence band hole spins. The validity of the effective model o…
Density functional calculations for K(0.5)Li(0.5)NbO(3) show strong A-site driven ferroelectricity, even though the average tolerance factor is significantly smaller than unity and there is no stereochemically active A-site ion. This is due to the frustration of tilt instabilities by A-site disorder. There are very la…
We obtain the conductance of a system of electrons connected to leads, within time-dependent density-functional theory, using a direct relation between the conductance and the density response function. Corrections to the non-interacting conductance appear as a consequence of the functional form of the exchange-correl…
Motion of protein drops on crystallization media during routine handling is a major factor affecting the reproducibility of crystallization conditions. Drop stability can be enhanced by chemical patterning to more effectively pin the drop's contact line. As an example, a hydrophilic area is patterned on an initially f…
We present a comparison of the band alignment of the Ga1-xInxNyAs1-y active layers on GaAs and InP substrates in the case of conventionally strained and strained-compensated quantum wells. Our calculated results present that the band alignment of the tensiley strained Ga1-xInxNyAs1-y quantum wells on InP substrates is…
The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a band gap of 0.08 eV must be enforced. A gap in reasonable agreement with experim…
Meso-scale simulation of structure formation for AB-dimers in solution W monomers was performed by dissipative particle dynamics (DPD) algorithm. As a simulation model, modified Jury Model was adopted Jury, S. et al. "Simulation of amphiphilic mesophases using dissipative particle dynamics," Phys. Chem. Chem. Phys. vo…
Nanocrystalline titanium dioxide (nano-TiO(2)) is an important material used in commerce today. When designed appropriately it can generate reactive species (RS) quite efficiently, particularly under ultraviolet (UV) illumination; this feature is exploited in applications ranging from self-cleaning glass to low-cost s…
We critically evaluate the uncertainties in the stress autocorrelation function obtained from equilibrium molecular dynamics simulation of model polymer melts. This quantity is central to evaluating transport properties, e.g., the complex modulus and the viscosity. In contrast to the intuitive expectation that simulat…