Investigation of Interfacial Tensions for Carbon Dioxide Aqueous Solutions by Perturbed-Chain Statistical Associating Fluid Theory Combined with Density-Gradient Theory

The perturbed-chain statistical associating fluid theory and density-gradient theory are used to construct an equation of state (EOS) applicable for the phase behaviors of carbon dioxide aqueous solutions. With the molecular parameters and influence parameters respectively regressed from bulk properties and surface tensions of pure fluids as input, both the bulk and interfacial properties of carbon dioxide aqueous solutions are satisfactorily correlated by adjusting the binary interaction parameter (k(ij)). Our results show that the constructed EOS is able to describe the interfacial properties of carbon dioxide aqueous solutions in a wide temperature range, and illustrate the influences of temperature, pressure, and densities in each phase on the interfacial properties.

A New Criterion Number for the Boundary Conditions at the Solid/Liquid Interface in Nanoscale

A simple, but important three-atom model was proposed at the solid/liquid interface, leading to a new criterion number, lambda, governing the boundary conditions (BCs) in nanoscale. The solid wall is considered as the face-centered-cubic (fcc) structure. The fluid is the liquid argon with the well-known LJ potential. Based on the concept, the two micro-systems have the same BCs if they have The same criterion number. The degree of the locking BCs is enhanced when lambda equals to 0.757. Such critical criterion number results in the substantial epitaxial ordering and one, two, or even three liquid layers are locked by the solid wall, depending on the coupling energy scale ratio of the solid and liquid atoms. With deviation from the critical criterion number, the flow approaches the slip BCs and there are little ordering structures within the liquid. Always at the same criterion number, the degree of the slip is decreased or the locking is enhanced with increasing the coupling energy scale ratio of the solid and liquid atoms. The above analysis is well confirmed by the molecular dynamics (MD) simulation. The slip length is well correlated in terms of the new criterion number. The future work is suggested to extend the present theory for other microstructures of the solid wall atoms and quasi-LJ potentials.

Z-scan theory based on a diffraction model

Based on Fresnel-Mrchhoff diffraction theory, a diffraction model of nonlinear optical media interacting with a Gaussian beam has been set up that can interpret the Z-scan phenomenon in a new way. This theory not only is consistent with the conventional Z-scan theory for a small nonlinear phase shift but also can be used for larger nonlinear phase shifts. Numerical computations indicate that the shape of the Z-scan curve is greatly affected by the value of the nonlinear phase shift. The symmetric dispersionlike Z-scan curve is valid only for small nonlinear p base shifts (\Deltaphi(0)\ < pi), but, with increasingly larger nonlinear phase shifts, the valley of the transmittance is severely suppressed and the peak is greatly enhanced. The power output through the aperture will oscillate with increasing nonlinear phase shift caused by the input laser power. The aperture transmittance will attenuate and saturate with increasing Kerr constant. (C) 2003 Optical Society of America.

A new method for spectrum reproduction and interferogram processing

On the basis of researchon the theory and mathe matics of interference data collection of the spatially modulated polarization interference imaging spectrometer designed by us, this paper mainly analyses and compares three different methods of spectrum reconstruction and interferogram processing. Specially, the authors introduce the nonparametric model of Music algorithm which is maturely used in power spectrum estimation into the spectrum reconstruction processing for the first time. This method prodigiously improves the resolution of reproduced spectrum, and provides a better math matic model for the improvement of resolving power in spectrum reproduction.

Energy level analyses of even-parity J=1 and 2 Rydberg states of Sn I by multichannel quantum defect theory

This paper analyzes the energy levels along the even-parity J=1 and 2 Rydberg series of Sn I by multichannel quantum defect theory. A good agreement between theoretical and experimental energy levels was achieved. Below 59198 cm~(-1), a total of 85 and 23 new energy levels, respectively, in the J=1 and J=2 series, which cannot be measured previously by experiments, are predicted in this work. Based on the calculated admixture coefficients of each channel, interchannel interactions were discussed in detail. The results are helpful to understand the characteristics of configuration interaction among even-parity levels in Sn I.

New vortex solutions of Jackiw-Pi model

Based on current phi-mapping topological theory, a kind of self-dual equations in Jackiw-Pi model are studied. We first obtain explicit, self-dual solutions that satisfy Liouville equation which contains delta-function. Then we get perfect vortex solutions which reflect the system's internal topological structure, and consequently the quantization of flux.

A ionization theory based on united and separated atom model

The direct Coulomb ionization process can be generally well described by the ECPSSR theory, which bases on the perturbed-stationary- state(PSS) and accounts for the energy-loss, Coulomb-deflection, and relativistic effects. But the ECPSSR calculation has significant deviations for heavy projectile at low impinging energies. In this paper we propose a new modified ECPSSR theory, i.e. MECUSAR, in which PSS is replaced by an united and separated atom model, and molecule-orbit effect is considered. The MECUSAR calculations give better agreement with the experimental data at lower impinging energies, and agree with the ECPSSR calculations at high energies. By using OBKN (Oppenheimer-Brinkman-Kramers formulas of Nikolaev) theory to describe the contribution of the electron capture, we further modified the proposed MECUSAR theory, and calculated the target ionization cross sections for different charge states of the projectile.

Properties and structure of N = Z nuclei within relativistic mean field theory

The axially deformed relativistic mean field theory with the force NLSH has been performed in the blocked BCS approximation to investigate the proper-ties and structure of N=Z nuclei from Z=20 to Z=48. Some ground state quantities such as binding energies, quadrupole deformations, one/two-nucleon separation energies, root-mean-squaxe (rms) radii of charge and neutron, and shell gaps have been calculated. The results suggest that large deformations can be found in medium-heavy nuclei with N=Z=38-42. The charge and neutron rms radii increase rapidly beyond the magic number N=Z=28 until Z=42 with increasing nucleon number, which is similar to isotope shift, yet beyond Z=42, they decrease dramatically as the structure changes greatly from Z=42 to Z=43. The evolution of shell gaps with proton number Z can be clearly observed. Besides the appearance of possible new shell closures, some conventional shell closures have been found to disappear in some region. In addition, we found that the Coulomb interaction is not strong enough to breakdown the shell structure of protons in the current region.

X(3915) and X(4350) as New Members in the P-Wave Charmonium Family

The analysis of the mass spectrum and the calculation of the strong decay of P-wave charmonium states strongly purport to explain the newly observed X(3915) and X(4350) as new members in the P-wave charmonium family, i.e., chi'(c0) for X(3915) and chi ''(c2) for X(4350). Under the P-wave charmonium assignment to X(3915) and X(4350), the J(PC) quantum numbers of X(3915) and X(4350) must be 0(++) and 2(++) respectively, which provide important criteria to test the P-wave charmonium explanation for X(3915) and X(4350) proposed by this Letter. The decay behavior of the remaining two P-wave charmonium states with the second radial excitation is predicted, and an experimental search for them is suggested.

1.54 mu m near-infrared photoluminescent and electroluminescent properties of a new Erbium (111) organic complex

The crystal structure of Er(PM)(3)(TP)(2) [PM = 1-Phenyl-3-methyl-4-isobutyryl-5-pyrazoloiie, TP = triphenyl phosphine oxide] was reported and its photoluminescence properties were studied by UV-vis absorption, excited, and emission spectra. The Judd-ofelt theory was introduced to calculate the radiative transition rate and the radiative decay time of 3.65 ms for the I-4(13/2) -> I-4(15/2) transition of Er3+ ion in this complex.

Active site structure of NO decomposition on perovskite(-like) oxides: An investigation from experiment and density functional theory

Active site structure for NO decomposition carried out on perovskite-like oxides were discussed based on the N-2 yield measured from LaSrNi1-x,AlxO4 with different B-site cations and from La2-ySryCuO4 with different crystal phases. Results show that the active site contains two oxygen vacancies, two transition metals, and one lattice-oxygen, with the oxygen vacancy locating on the apex of MO6 octahedron, and the lattice oxygen locating between the two transition metals (i.e., M-O-M plane). Density functional theory (DFT) analysis to the structure shows that this new active site is the most active structure for NO adsorbing, and hence, for NO decomposition. The similar trend of the relative energies that are required for the formation of oxygen vacancies with f form (calculated from DFT), the amount of oxygen vacancies, and the activities (N-2 yield) certifies this result further.

Neodymium-cerium oxide as new thermal barrier coating material

Neodymium-cerium oxide (Nd2Ce2O7) was proposed as a new thermal barrier coating material in this work. Monolithic Nd2Ce2O7 powder was prepared by the solid-state reaction at 1400 degrees C. The phase composition, thermal stability and thermophysical properties of Nd2Ce2O7 were investigated. Nd2Ce2O7 with fluorite structure was thermally stable in the temperature range of interest for TBC applications. The results indicated that the thermal expansion coefficient (TEC) of Nd2Ce2O7 was higher than that of YSZ (6-8 Wt-% Y2O3 + ZrO2) and even more interesting was the TEC change as a function of temperature paralleling that of the superalloy bond coat. Moreover, the thermal conductivity of Nd2Ce2O7 is 30% lower than that of YSZ, which was discussed based on the theory of heat conduction. Thermal barrier coating of Nd2Ce2O7 was produced by atmospheric plasma spraying (APS) using the spray-dried powder. The thermal cycling was performed with a gas burner test facility to examine the thermal stability of the as-prepared coating.

New double-ceramic-layer thermal barrier coatings based on zirconia-rare earth composite oxides

A series of La2O3-ZrO2-CeO2 composite oxides were synthesized by solid-state reaction. The final product keeps fluorite structure when the molar ratio Ce/Zr >= 0.7/0.3, and below this ratio only mixtures of La2Zr2O7 (pyrochlore) and La2O3-CeO2 (fluorite) exist. Averagely speaking, the increase of CeO2 content gives rise to the increase of thermal expansion coefficient and the reduction of thermal conductivity, but La-2(Zr0.7Ce0.3)(2)O-7 has the lowest sintering ability and the lowest thermal conductivity which could be explained by the theory of phonon scattering. Based on the large thermal expansion coefficient of La2Ce3.25O9.5, the low thermal conductivities and low sintering abilities of La2Zr2O7 and La-2(Zr0.7Ce0.3)(2)O-7, double-ceramic-layer thermal barrier coatings were prepared. The thermal cycling tests indicate that such a design can largely improve the thermal cycling lives of the coatings. Since no single material that has been studied so far satisfies all the requirements for high temperature thermal barrier coatings, double-ceramic-layer coating may be an important development direction of thermal barrier coatings.

Thermodynamics of PMMA/SAN blends: Application of the Sanchez-Lacombe lattice fluid theory

Polymer blends of poly(methyl methacrylate) (PMMA) and poly(styrene-co-acrylonitrile) (SAN) with an acrylonitrile content of about 30 wt % were prepared by means of solution-casting and characterized by virtue of pressure-volume-temperature (PVT) dilatometry. The Sanchez-Lacombe (SL) lattice fluid theory was used to calculate the spinodals, the binodals, the Flory-Huggins (FH) interaction parameter, the enthalpy of the mixing, the volume change of the mixing, and the combinatorial and vacancy entropies of the mixing for the PMMA/SAN system. A new volume-combining rule was used to evaluate the close-packed volume per mer, upsilon*, of the PMMA/SAN blends. The calculated results showed that the new and the original volume-combining rules had a slight influence on the FH interaction parameter, the enthalpy of the mixing, and the combinatorial entropy of the mixing. Moreover, the spinodals and the binodals calculated with the SL theory by means of the new volume-combining rule could coincide with the measured data for the PMMA/SAN system with a lower critical solution temperature, whereas those obtained by means of the original one could not.

The application of the MPB4 theory to the interface between between two immiscible electrolyte solutions .4. The differential capacitance of the water/nitrobenzene interface in the presence of 2:2 electrolyte

We have developed a new theoretical model based on the MPB4 theory to calculate the differential capacitance of the interface of 0.05mol/L MgSO4 in water and 0.1mol/L TBATPB in nitrobenzene. Our results coincide with the experimental values very well. It indicates that our model may describe well the structure of ITIES not only in the presence of 1:1 electrolyte but also in the presence of 2:2 electrolyte.