A Lennard-Jones Embedded-Atom Potential and Its Application to the Study of Melting

The nearest-neighbour Lennard-Jones potential from the embedded-atom method is extended to a form that includes more than nearest neighbours. The model has been applied to study melting with molecular dynamics. The calculated melting point, fractional volume change on melting, heat of fusion and linear coefficients of thermal expansion are in good agreement with experimental data. We have found that the second and third neighbours influence the melting point distinctly.

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.

Isotope effect in proton-transfer and association-dissociation reactions for butylamine by ultrasonic relaxation methods

Ultrasonic absorption coefficients were measured for butylamine in heavy water (D2O) in the frequency range from 0.8 to 220 MHz and at concentrations from 0.0278 to 2.5170 mol dm(-3) at 25 degrees C; two kinds of relaxation processes were observed. One was found in relatively dilute solutions (up to 0.5 mol dm(-3)), which was attributed to the hydrolysis of butylamine. In order to compare the results, absorption measurements were also carried out in light water (H2O). The rate and thermodynamic parameters were determined from the concentration dependence of the relaxation frequency and the maximum absorption per wavelength. The isotope effects on the diffusion-controlled reaction were estimated and the stability of the intermediate of the hydrolysis was considered while comparing it with the results for propylamine in H2O and D2O. Another relaxation process was observed at concentrations greater than 1 mol dm(-3) in D2O. In order to examine the solution characteristics, proton NMR measurements for butylamine were also carried out in D2O. The chemical shifts for the gamma- and delta-proton in butylamine molecule indicate the existence of an aggregate. From profiles of the concentration dependence of the relaxation frequency and the maximum absorption per wavelength of sound absorption, the source of the relaxation was attributed to an association-dissociation reaction, perhaps, associated with a hydrophobic interaction. The aggregation number, the forward and reverse rate constants and the standard volume change of the reaction were determined. It was concluded from a comparison with the results in H2O that the hydrophobic interaction of butylamine in D2O is stronger than that in H2O. Also, the isotope effect on this reaction was interpreted in terms of the solvent structure.

Ultrasonic relaxation kinetics on fast deuteron transfer reaction

Propylamine has been selected to investigate the isotope effect of a fast deuteron transfer reaction by ultrasonic relaxation method. Ultrasonic absorption coefficients of propylamine in heavy water (D2O) at 25 degrees C in the concentration range from 0.0107 to 0.6300 mol dm(-3) have been measured by pulse and resonance methods over the frequency range from 0.8 to 220 MHz. A Debye-type single relaxation absorption has been observed in the solution. From the dependence of the ultrasonic relaxation parameters on the concentration and solution pH, the source of the observed relaxation has been attributed to a perturbation of the chemical equilibrium associated with the deuteron transfer reaction. The rate and equilibrium constants have been determined by the measurement of the deuteroxyl ion concentration dependence of the relaxation frequency. Also the standard volume change of the reaction has been determined from the concentration dependence of the maximum absorption per wavelength and the adiabatic compressibility has been calculated from the density and the sound velocity in the solution. These results have then been compared with those obtained for propylamine in light water (H2O). The forward rate constant is greater and the reverse rate constant is smaller in DO than in H2O. The standard volume change for deuteron transfer is greater than that for proton transfer reaction, and the adiabatic compressibility shows a similar trend. These data support an argument that there exists a stronger hydrogen bond in D2O than in H2O. The difference of the stability in the intermediate states, R-ND3+... OD- and R-NH3+... OH-, has also been considered from the results of the isotope effects.

Sea surface temperature reconstruction for the middle Okinawa Trough during the last glacial-interglacial cycle using C-37 unsaturated alkenones

C-37 unsaturated alkenones were analyzed on a core retrieved from the middle Okinawa Trough. The calculated U-37(K') displays a trend generally parallel with those of the oxygen isotopic compositions of two planktonic foraminiferal species, Neogloboquadrina dutertrei and Globigerinoides sacculifer, suggesting that in this region, SST has varied in phase with global ice volume change since the last glacial -interglacial cycle. The U-37(K')-derived SST ranged from ca. 24.0 to 27.5 degrees C, with the highest value 27.5 degrees C occurring in marine isotope stage 5 and the lowest similar to 24.0 degrees C in marine isotope stage 2. This trend is consistent with the continental records from the East Asian monsoon domain and the marine records from the Equatorial Pacific. The deglacial increase of the U-37(K')-derived SST is similar to 2.4 degrees C from the Last Glacial Maximum to the Holocene. (c) 2007 Elsevier B.V. All rights reserved.

3D Finite Volume Scheme for Czochralski Single Crystal Growth

Czochralski (Cz) technique, which is used for growing single crystals, has dominated the production of single crystals for electronic applications. The Cz growth process involves multiple phases, moving interface and three-dimensional behavior. Much has been done to study these phenomena by means of numerical methods as well as experimental observations. A three-dimensional curvilinear finite volume based algorithm has been developed to model the Cz process. A body-fitted transformation based approach is adopted in conjunction with a multizone adaptive grid generation (MAGG) technique to accurately handle the three-dimensional problems of phase-change in irregular geometries with free and moving surfaces. The multizone adaptive model is used to perform a three-dimensional simulation of the Cz growth of silicon single crystals.Since the phase change interface are irregular in shape and they move in response to the solution, accurate treatment of these interfaces is important from numerical accuracy point of view. The multizone adaptive grid generation (MAGG) is the appropriate scheme for this purpose. Another challenge encountered is the moving and periodic boundary conditions, which is essential to the numerical solution of the governing equations. Special treatments are implemented to impose the periodic boundary condition in a particular direction and to determine the internal boundary position and shape varying with the combination of ambient physicochemical transport process and interfacial dynamics. As indicated above that the applications and processes characterized by multi-phase, moving interfaces and irregular shape render the associated physical phenomena three-dimensional and unsteady. Therefore a generalized 3D model rather than a 2D simulation, in which the governing equations are solved in a general non-orthogonal coordinate system, is constructed to describe and capture the features of the growth process. All this has been implemented and validated by using it to model the low pressure Cz growth of silicon. Accuracy of this scheme is demonstrated by agreement of simulation data with available experimental data. Using the quasi-steady state approximation, it is shown that the flow and temperature fields in the melt under certain operating conditions become asymmetric and unsteady even in the absence of extrinsic sources of asymmetry. Asymmetry in the flow and temperature fields, caused by high shear initiated phenomena, affects the interface shape in the azimuthal direction thus results in the thermal stress distribution in the vicinity, which has serious implications from crystal quality point of view.

Optimizations for the uniformity of the non-volatile volume grating in doubly doped LiNbO3 crystals

The formation of the non-uniformity of the non-volatile volume grating in doubly doped LiNbO3 crystals is studied in detail. We find that the non-uniformity of the grating is mainly caused by strong ultraviolet light absorption, and the average saturation space-charge field is small and the diffraction efficiency is low as a result of the non-uniformity of the grating. In order to optimize the uniformity of the grating, we propose the recording scheme by using two sensitizing beams simultaneously from the two opposite sides of the crystals. Theoretical simulations and experimental verifications are performed. Results show that the well uniformed grating with high diffraction efficiency can be obtained by using this optimization scheme. (c) 2004 Elsevier B.V. All rights reserved.

Refractive-index change and sensitivity improvement in holographic recording in LiNbO3:Ce:Cu crystals with green light

Nonvolatile holographic recording is performed with green light in LiNbO3:Ce:Cu crystals. The refractive-index change and the recording sensitivity are times better than those obtained by recording with red light, and higher optical fixing efficiency is obtained. Correspondingly, theoretical investigations are given.

Effect of recording conditions on the anisotropic diffraction of volume holographic gratings

The anisotropic Bragg diffraction of the volume holographic gratings in photorefractive crystals are investigated based on the model of anisotropic coupled-wave theory. The effect of the initial intensity ratio and the recording angles of the two recording waves on the anisotropic Bragg diffraction properties is discussed. It is shown that both the ratio of the initial intensity and the incident angles of the recording waves are selective action for the anisotropic Bragg diffraction efficiency of the volume holographic gratings, while these two recording conditions are not selective action for the isotropic Bragg diffraction. Furthermore, the Bragg phase matching condition of anisotropic diffraction is analyzed when the recording angles change. (C) 2006 Elsevier GmbH. All rights reserved.

Tolerance analysis for incident angle of volume phase holographic grating used in optical channel performance monitor

Transmission Volume Phase Holographic Grating (VPHG) is adopted as spectral element in the real-time Optical Channel Performance Monitor (OCPM), which is in dire need in the Dense Wavelength -division-multiplexing(DATDM) system. And the tolerance of incident angle, which can be fully determined by two angles: 6 and (p, is finally inferred in this paper. Commonly, the default setting is that the incident plane is perpendicular to the fringes when the incident angle is mentioned. Now the situation out of the vertical is discussed. By combining the theoretic analysis of VPHG with its use in OCPM and changing 6 and (0 precisely in the computation and experiment, the two physical quantities which can fully specify the performance of VPHG the diffraction efficiency and the resolution, are analyzed. The results show that the diffraction efficiency varies greatly with the change of 6 or (p. But from the view of the whole C-band, only the peak diffraction efficiency drifts to another wavelength. As for the resolution, it deteriorates more rapidly than diffraction efficiency with the change of (p, while more slowly with the change of theta. Only if \phi\less than or equal to+/-1degrees and alpha(B) -0.5 less than or equal to theta less than or equal to alpha(B) + 0.5, the performance of the VPHG would be good enough to be used in OCPM system.