取向玻璃体系中分子之间取向关联的模型化及其模拟与分析

提出了一个描述取向玻璃系统中分子间取向关联的有效键模型.基于该模型对该系统中分子之间取向关联的拓扑结构进行了计算机模拟.结果表明当成键概率较小时,成键分子大部分以分子串的形式出现,并基于概率分析对此现象进行了解释.深入地,用分子串模型对模拟结果进行了分析,并且基于分析结果讨论了分子串模型的合理性和可行性. 关键词： 玻璃化转变 取向玻璃 拓扑结构 分子串模型     

On the orientational dependence of giant magnetoresistance

The functional dependence of the giant magnetoresistance (GMR) with respect to the relative angle between the orientations of the magnetization in the magnetic slabs of a trilayer system is calculated by using the Kubo-Greenwood formula for electrical transport together with the fully-relativistic spin-polarized screened Korringa-Kohn-Rostoker method for semi-infinite systems and the coherent potential approximation. It is found that the functional dependence of the GMR is essentially of the form . Received 30 November 1998     

On the calculation of equilibrium time correlation functions in hard-sphere fluids

We discuss in detail techniques that have been used to determine single-particle equilibrium time correlation functions in a hard-sphere fluid on the basis of kinetic theory. The accuracy of various procedures is assessed.On leave from Interuniversitair Reactor Instituut, Delft, The Netherlands.     

Enhancement of the orientational order parameter of nematic liquid crystals in thin cells

We report measurements of birefringence of several nematic liquid crystals having transverse as well as longitudinal dipole moments in thin (1.4 to ) and thick (7 to cells. Rubbed polyimide-coated glass plates are used to get planar alignment of the nematic director in these cells. We find significant enhancement (6 to ) of ( , where S is the orientational order parameter) in thin cells in all compounds with aromatic cores even at temperatures far ( C) below the nematic-isotropic transition point. The enhancement is larger in compounds having several phenyl rings and lower if the number of phenyl rings is reduced. In a compound that does not have an aromatic core no significant enhancement is observed, implying that the strength of the surface potential depends on the aromaticity of the cores. Assuming a perfect orientational order at the surface, calculations based on the Landau-de Gennes theory show that the thickness averaged enhancement of S is sharply reduced as the temperature is lowered in the nematic phase. The measured order parameter S is further enhanced in thin cells because of the stiffening of the elastic constant which reduces the thermal fluctuations of the nematic director. The combined effect is however too small at low temperatures to account for the experimental data.Received: 22 February 2004, Published online: 24 May 2004PACS: 61.30.-v Liquid crystals - 61.30.Pq Microconfined liquid crystals: droplets, cylinders, randomly confined liquid crystals, polymer dispersed liquid crystals, and porous systems - 61.30.Hn Surface phenomena: alignment, anchoring, anchoring transitions, surface-induced layering, surface-induced ordering, wetting, prewetting transitions, and wetting transitionsSurajit Dhara: Present address: Department of Physics, Birla Institute of Technology and Science, Pilani 333 031, India.     

Investigation of the orientational correlation of the molecules in liquid H2S with reverse Monte Carlo simulation

Reverse Monte Carlo simulation of liquid H₂S has been performed on the basis of an X-ray and a neutron diffraction experiment, and the resulting structure is analysed in detail. Partial pair correlation functions, spatial distribution of the molecules around each other and the preferred relative orientation of the nearest neighbours are investigated. The orientational correlation of the molecules is discussed in terms of the coefficients of the spherical harmonic expansion of the orientational pair correlation function. It is found that H₂S is not a closely packed liquid: the average first-shell coordination number of the molecules is about 8. This is found to be a direct consequence of the molecular shape, i.e., the excluded volume of the H atoms prevents the central molecule from being surrounded by more first-shell neighbours. The relative orientation of the molecules is found to be almost completely uncorrelated. Moreover, even the existing small correlation is confined to a rather small distance range and vanishes beyond about the third nearest neighbour.     

First principles calculation of the intra-atomic correlation energy in VO2

A first principles computation of the Hubbard intra-atomic electronic Coulomb interaction parameter U is performed for the VO₂ molecular cluster. The results confirm earlier suggestions that the metal-semiconductor transition in VO₂ is driven by intra-atomic electron correlations of the Heitler-London type.     

On the 1g2 corrections to hadron masses

The strong coupling limit of lattice QCD is reviewed and the important corrections of order $\text{1}\text{g}{}^2$ to the pion, rho, nucleon and delta masses are computed with Wilson's fermion method. The nucleon-delta mass difference is obtained by decomposing the baryon field into independent fields transforming in irreducible representations of the rotation-flavor group.     

Strong orientational effect of stretched aerogel on the (3)He order parameter

Deformation of aerogel strongly modifies the orientation of the order parameter of superfluid (3)He confined in aerogel. We used a radial squeezing of aerogel to keep the orbital angular momentum of the (3)He Cooper pairs in the plane perpendicular to the magnetic field. We did not find strong evidence for a polar phase, with a nodal line along the equator of the Fermi surface, predicted to occur at large radial squeezing. Instead we observed (3)He-A with a clear experimental evidence of the destruction of the long-range order by random anisotropy-the Larkin-Imry-Ma effect. In (3)He-B we observed and identified new modes of NMR, which are impossible to obtain in bulk (3)He-B. One of these modes is characterized by a repulsive interaction between magnons, which is suitable for the magnon Bose-Einstein condensation.     

On the orientational properties of some one-dimensional model systems

We use the transfer matrix formalism to examine the behavior of some anisotropic hard-core fluids, the centers of whose particles are constrained to a line. At large elongation and pressure, the compressibility factorp/p is higher than that for a system with complete aligment by a factor 1+ that depends upon the molecular geometry. For molecules with a finite radius of curvature, e.g., ellipses,=d/2, while for objects with flat sides=d; hered is the number of orientational degrees of freedom. A connection is made to some recent studies of hard ellipsoid fluids. We also model the effect of an external field on physical adsorption and show the existence of a phase transition in certain limiting situations.     

Effects of fluctuations in the orientational order parameter in the cyanobiphenyl (nCB) homologous series

Photopyroelectric measurements of the anisotropy in the thermal conductivity Deltak vs temperature in the nCB (n=5,ellipsis,9) series are reported. The data have been used to deduce the behavior of the orientational order parameter Q close to the nematic-isotropic (N-I) and smectic A-nematic (A-N) phase transitions, respectively. It has been shown that near the N-I transition the data for 5CB and 6CB are consistent with the so-called "tricritical hypothesis," which predicts beta=0.25. This is not true for 7CB and 8CB in which the order parameter exhibits a behavior that could be caused by the presence of fluctuations that become increasingly important when the transition temperature is approached. A very simple model, which takes into account the contribution of fluctuations to the orientational order, has been developed close to the A-N transition and it has been shown that it is in good agreement with the experimental results. A semiquantitative explanation for the observed behavior in compounds with different nematic range has been also given.     

Temperature dependence of the photonic bandgap and the orientational order parameter for a cholesteric photonic crystal

The reflection spectra of a cholesteric photonic crystal have been measured. The experimental spectra are described by a theoretical expression that follows from the analytical solution of the Maxwell equations. The photonic bandgap width Δν has been determined. The photonic bandgap width changes abruptly as the position of the diffraction band changes. The temperature dependence of the relative bandgap width Δν/ν₀ and the order parameter for a photonic crystal are described by Landau’s theory of phase transitions.     

Model calculation of the electron phonon coupling parameter λ

A simple model is described, in which the influence of two parallel Brillouin zone faces on the electron phonon coupling parameter λ can be studied. In this model it is observed that λ, considered as a function of the Fermi energyE _itF, has a peculiar structure when the Fermi body just passes through the two Bragg planes. Both an enhancement as well as a reduction of the more familiar density of states effect on λ and therefore on the critical temperatureT _itc of superconductors appears to be possible. In this respect approaching a Brillouin zone face turns out to be very favourable. The structure in λ is due to a combination of Umklapp, wave function mixing, and density of states effects. The calculations indicate that it is worthwhile to study these effects in detail in actual systems.     

On the use of tryptophan to detect slow orientational motions

For our investigations on orientational motions of membrane proteins with the method of time-resolved fluorescence anisotropy decay (TRFA), we first wanted to test the use of tryptophan fluorescence in detecting slow motions on the time scale of tens of nanoseconds and to get more insight into the possible motions of membrane proteins by investigating a simple system. We performed TRFA measurements on a short α-helical 21-amino acid peptide in different environments (Vogel, H.,et al. Proc. Natl. Acad. Sci. USA 85, 5067–5071, 1988). In each case, we got three relexation time constants. The longest of these depends strongly on changes in the environment, whereas the two shorter times show only weak dependencies. So we conclude that the longest time belongs to the rotational diffusion of the entire peptide and the other to internal motions.     

Raman spectra of fluid nitrogen: intermolecular torques and orientational correlation times

A comparison is made between the rotovibrational Raman bands of fluid nitrogen at room temperature in the 180–355 amagat density range and the corresponding pure rotational bands reported previously. Accurate moment values are derived from the Raman spectra, accounting for the response of the entire experimental apparatus, after subtraction of the unwanted isotope band and of the leaking polarized Q branch. Correlation times are also calculated for both rotovibrational and pure rotational spectra accounting for the finite instrumental slitwidth.

Intermolecular torques and orientational correlation times derived from the two spectra are in good agreement for almost the entire available density range. Small discrepancies, particularly evident in the low density correlation times, are discussed and related to the rotation-vibration interaction. Intermolecular correlations are found to be negligible.