Light-field-induced spatially periodic freedericksz transition in a planar nematic cell

It is shown that a threshold spatially periodic reorientation of the director by a light field is possible in a planar nematic liquid crystal cell if the ratio of the Frank elastic constants, K ₂/K ₁, exceeds a critical value. The periodic director structure arising in the cell leads to a self-diffraction of the incident light wave. The dependences obtained for this phenomenon make it possible to determine the values of the elastic constants K ₁ and K ₂, the director reorientation threshold, and the period of the director structure from the experimental values of the self-diffraction angle.     

The influence of anchoring energy on the prolate shape of tactoids in lyotropic inorganic liquid crystals

A model was constructed to describe the prolate shape of anisotropic regions, tactoids, coexisting with the isotropic phase in lyotropic inorganic liquid crystals. The elastic energy of the tactoid, the surface energy, and the interaction energy between the director field and the boundary of the tactoid were taken into account. Large-sized tactoids were shown to be prolate because of the competition between the elastic energy of the nematic phase of the tactoid and the surface energy. Small-sized tactoids were prolate because of the competition of the surface energy with the anchoring energy between the director and the boundary of the tactoid. The suggested model was applied to experimental data to determine the ratio of the elastic constants K₃/K₁ and the ratio between the anchoring energy W and the surface tension σ depending on the “time of aging” of vanadium pentoxide sols in water.     

Dynamics of jumpwise temperature pitch variations in planar cholesteric layers for a finite strength of surface anchoring

The dynamics of pitch jumps in cholesteric layers with a finite surface anchoring strength under variations in temperature is investigated theoretically. General expressions are presented that connect the dynamics of pitch jumps with the parameters that determine the process, such as the viscosity, the specific form of the anchoring potential, and the dimensionless parameter S _d = K₂₂/Wd, where W is the depth of the anchoring potential, K₂₂ is the twist elastic modulus, and d is the layer thickness. It is found that the shape of the anchoring potential significantly influences the temporal behavior of the cholesteric helix in the process of a pitch jump. To illustrate this revealed dependence of the pitch jump dynamics on the shape and strength of the anchoring potential, the problem was investigated for two different models of the surface anchoring potential for a jump mechanism in connection with the director at the surface slipping over the barrier of the anchoring potential. Calculations for the unwinding (winding) of the helix in the process of the jump were performed to investigate the case of infinitely strong anchoring on one surface and finite anchoring on the other, which is important in applications. The results show that an experimental investigation of the dynamics of the pitch jumps will make it possible to distinguish different shapes of the finite strength anchoring potential and, in particular, it will provide a means for determining whether the well-known Rapini-Papoular anchoring potential is the best suited potential relevant to the dynamics of pitch jumps in cholesteric layers with a finite surface anchoring strength. The optimal conditions for experimental observation of these phenomena are briefly considered.     

表面弹性项K13对液晶盒临界场强的影响和实验测定

以修正后的Rapini-Papoular公式为基础，得到了有表面弹性能K₁₃存在时，弱锚定向列液晶盒指向矢满足的方程和边界条件。用解析推导和数值计算的方法，详细研究了K₁₃对阈值场强和饱和场强的影响。在理论上给出了检验K₁₃是否存在的一种新方法及用沿面平行校列的弱锚定楔型液晶盒测定K₁₃值的实验方案，并通过数值实验证实了本文所给方法的可行性。     

Reorientation dynamics of nematics encapsulated in microscopic volumes in a strong electric field

We theoretically describe a new regime of reorientation of the director field \(\widehat n\) and velocity v of a nematic liquid crystal (LC) encapsulated in a rectangular cell under the action of strong electric field E directed at angle α (~π/2) to the horizontal surfaces bounding the LC cell. The numerical calculations in the framework of nonlinear generalization of the classical Eriksen–Leslie theory showed that at certain relations between the torques and momenta affecting the unit LC volume and E ? E_th, transition periodic structures can arise during reorientation of \(\widehat n\), if the corresponding distortion mode has the fastest response and, thus, suppresses all the rest of the modes, including uniform ones. The position of sites of these periodic structures is affected by the value of field E, angle α, and the character of anchoring of LC molecules to the bounding surfaces. The calculations performed for the nematic formed by 4-n-penthyl-4’-cyanobiphenyl showed that several vortexes can form in an LC cell under the action of reorientation of the nematic field; the boundaries of these vortexes are determined by the positions of periodic structure sites.     

Bond-breaking excitations with diverging coupling matrix of response density functional theory from highest-level functionals

Bond-breaking excitations ω _α are the problematic case of adiabatic time-dependent density functional theory (TDDFT). The calculated ω _α erroneously vanishes with the bond elongation, since the Hartree-exchange-correlation kernel and the corresponding response coupling matrix K of standard approximations lack the characteristic divergence in the dissociation limit. In this paper an approximation for K is proposed constructed from the highest-level functionals, in which both occupied and virtual Kohn-Sham orbitals participate with the weights w _p . The latter provide the correct divergence of K in the limit of dissociating two-electron bond. The present K brings a decisive contribution to the energy of the ¹Σ _u ⁺ in the prototype H₂ molecule calculated for various H-H separations. At shorter separations it improves ω _α compared to the zero-order TDDFT estimate, while at the largest separation it reproduces near-saturation of the reference excitation energy.     

Rayleigh instability in liquid-crystal jets

Capillary instability of isothermal incompressible liquid-crystal (LC) jets is considered within the linear hydrodynamics of uniaxial nematic LCs. Free boundary conditions with strong tangential anchoring of director n at the surface are formulated in terms of the mean surface curvature ? and the Gaussian surface curvature G. The static version of the capillary instability is shown to depend on the elasticity modulus Κ, the surface tension σ₀, and the radius r₀ of the LC jet, expressed in terms of the characteristic parameter κ = Κ/σ₀r₀. The problem of the capillary instability in LC jets is solved exactly, and a dispersion relation that reflects the effect of elasticity is derived. It is shown that increase in the elasticity modulus results in decrease in both the cut-off wavenumber k and the disturbance growth rate s. This implies an enhanced stability of LC jets in comparison to ordinary liquids. In the specific case where the hydrodynamic and orientational LC modes can be decoupled, the dispersion equation is given in a closed form.     

Theoretical calculation p<Emphasis Type="Italic">K</Emphasis><Subscript>a</Subscript> values of phthalhydrazide derivatives in its aqueous solutions

The pK_a values of some phthalhydrazide derivatives were calculated using ab initio and two density functional methods to obtain information about their reaction conditions. The results showed that pK_a1 was influenced by structural modification as it varied between 0.47 and 6.99, and that pK_a2 was relatively less variable from 16.66 to 21.53. The high values of pK_a2 revealed that a strong alkaline solution was necessary for all chemiluminescent reactions of discussed phthalhydrazide derivatives.     

Specific features of the three-electron <Emphasis Type="Italic">KL</Emphasis><Stack><Subscript>2, 3</Subscript><Superscript>2</Superscript></Stack> ionization of silicon atoms upon near-threshold photoabsorption

The shape and relative intensity of the group of the Kα_5–8 satellites (radiative transitions KL _{2, 3} ² )-L _{2, 3} ³ of Si atoms are experimentally studied upon photoabsorption near and far from the KL _{2, 3} ² ionization threshold. The satellites were excited near the ionization threshold by lines of the characteristic L spectrum and bremsstrahlung radiation from Nb and Mo anodes and far from the threshold by the L spectrum and bremsstrahlung radiation from an Ag anode and by monochromatized Kα_{1, 2} radiation from a Ti anode. It is established that the probability P(L _{2, 3} ² ) of formation of two additional 2p vacancies during KL _{2, 3} ² photoabsorption of Si atoms near the energy threshold is by a factor of 1.5 lower than that during photoionization in a more distant energy region beyond the threshold. At the same time, the P(L _{2, 3} ² )/P(L _{2, 3}) ratio remains invariable for the absorbed photons throughout the energy range studied. It is demonstrated that, as the KL _{2, 3} ² ionization threshold is approached, an intensity redistribution occurs among the components of the group of the Kα_5–8 lines, which reflects a decrease in the excitation cross section ratio σ(⁴ P)/σ(² P) of the ⁴ P and ² P terms of the KL _{2, 3} ² configuration. A conclusion is drawn that the effects of suppression of the generation of P terms of higher multiplicity during the KL _{2, 3} and KL _{2, 3} ² near-threshold photoionizations are of a common nature.     

Small-angle scattering during formation of periodic structures in light-sensitive films subjected to laser radiation

Patterns of small-angle scattering that appear in thin AgCl films containing granular silver upon the formation of spontaneous periodic structures by p-polarized and circularly polarized laser beams (He-Ne laser, P=8 mW, λ = 632.8 nm) are studied. It is found that, at angles of incidence exceeding 4° regardless of the type of polarization, the diffraction of the waveguide modes excited by the dominant C gratings from neighboring microgratings with the vectors K ≠ K c dominantly contributes to the small-angle scattering. In the case of circularly polarized light, the pattern of small-angle scattering becomes more complicated as a result of the formation of S _? gratings and related secondary regular gratings.     

挠曲电效应对向列相液晶盒电光效应的影响

研究挠曲电效应对向列相液晶盒电光效应的影响.通过变分理论得到液晶指向矢满足的微分方程和边界条件,利用差分迭代的方法计算强锚定和弱锚定液晶盒中液晶指向矢的分布情况.借助琼斯矩阵的方法,计算两种液晶盒电光特性曲线.此外,在计算中同时考虑了挠曲电表面和体积效应.     

Triplet-triplet transfer of electronic excitation energy in vapors of organic molecules

The rate constants of the triplet-triplet (T-T) transfer of energy of the electronic excitation obtained in the gas phase for two sets of donor-acceptor pairs with various spectral characteristics are compared with those predicted by the theories of nonradiative transitions. The rate constants K _TT and efficiencies β_DA of the T-T transfer are estimated from quenching of the phosphorescence of biacetyl by aromatic hydrocarbons (anthracene, 9-methylanthracene, 9,10-dimethylanthracene, 9-phenylanthracene, pyrene, and chrysene) and from quenching of the delayed fluorescence of benzophenone, 4-phenylbenzophenone, anthraquinone, carbazole, and naphthalene by biacetyl, as well as from the sensitization of phosphorescence of biacetyl by these compounds. The causes of the broad variations of β_DA in the gas phase from 0.35 (biacetyl-anthracene) to 10^?4 (biacetyl-chrysene) are discussed for the studied donor-acceptor pairs, which differ in the exothermicity of the process and in the configuration of the lowest triplet levels of the molecules participating in the transfer. The dependences of the transfer rate constants K _TT on the free energy change ΔG (the range from 0.4 to ?1.7 eV) are analyzed. It is shown that, in gas-phase systems, K _TT increase with the exothermicity of the transfer, attain a highest value, and then decrease in the range of negative ?ΔG. The observed differences in the experimental values of β_DA are discussed in terms of changes in the free energy ΔG of the process, in the energy of rearrangement of the nuclear configuration of the molecules during the transfer, and in the matrix elements of the interaction.     

Retardation of unimolecular reactions in the solid phase

The retardation coefficient, K _R = k _l/k _s, for a homogeneous reaction in the bulk of a crystal was calculated within the framework of the free-volume model of unimolecular reactions in the solid phase in the approximation of an isotropic continuum. The key parameters entering into the working formula, more specifically, the additional activation volume for the solid phase and the compressibility coefficient, were estimated using semiempirical methods. The calculated values of K _R range from several units to several thousand units, an interval that encompasses all the experimental values of this quantity. Low values of K _R are indicative of reactions in the bulk of the crystal lattice. In addition, reactions on defects can occur, being predominant at K _R > 100. In all cases, the calculated values of K _R give an upper estimate of the degree of retardation, above which no experimental values have been obtained.     

Merging of X-Ray photons in the field of a light atomic ion

The process of merging of three X-ray photons into one photon in the field of a light atomic ion is theoretically studied. A pronounced resonance structure and a strong angular anisotropy of the differential cross section for merging are predicted in the region of the incident photon energy ?ω ? I _1s /2 (I _1s is the threshold energy of ionization of the -shell of the ion). The magnitude of the observed merging cross section is estimated.     

Short-range order and twins in ordered titanium monoxide

The structure of annealed titanium monoxide TiO_1.087 containing monoclinic ordered phase Ti₅O₅ was studied by electron diffraction. Along with the set of structural, superstructural, and extra reflections, the diffraction pattern of titanium monoxide shows a set of plane diffuse fringes in the (112)_B1* section of the reciprocal lattice of the basis cubic structure B1. It is shown that some of the extra reflections are due to the twinning of the monoclinic superstructure along the (?1?11) plane of the reciprocal lattice of the basis cubic structure. The diffuse contours enclose plane areas of the reciprocal space with the fixed values of wave vectors K₁₀₀ ～ ±(h+0.07)k₁₀₀, K₀₁₀ ～ ±(k+0.07)k₀₁₀, and K₀₀₁ ～± (l+0.07)k₀₀₁ of the B1 structure. Their appearance is associated with the short-range displacement order.     

Waves in a superlattice with anisotropic inhomogeneities

Dependences of the dispersion laws and damping of waves in an initially sinusoidal superlattice on inhomogeneities with anisotropic correlation properties are studied for the first time. The period of the superlattice is modulated by the random function described by the anisotropic correlation function K_?(r) that has different correlation radii, k _∥ ^?1 and k _⊥ ^?1 , along the axis of the superlattice z and in the plane xy, respectively. The anisotropy of the correlation is characterized by the parameter λ=1?k_⊥/k_∥ that can change from λ=0 to λ=1 when the correlation wave number k⊥ changes from k_⊥=k_∥ (isotropic 3D inhomogeneities) to k_⊥=0 (1D inhomogeneities). The correlation function of the superlattice K(r) is developed. Its decreasing part goes to the asymptote L that divides the correlation volume into two parts, characterized by finite and infinite correlation radii. The dependences of the width of the gap in the spectrum at the boundary of the Brillouin zone δν and the damping of waves ξ on the value of λ are studied. It is shown that decreasing L leads to the decrease of δν, and increase of ξ, with the increase of λ.     

Excitonic representation: Collective excitation spectra in the quantized Hall regime and spin biexciton

The excitonic representation method for describing collective excitations in the quantized Hall regime makes it possible to simplify analysis of the spectra and to obtain new results in the strong magnetic field limit, when E _C ??ω_c (ω_c is the cyclotron frequency and E_C is the characteristic Coulomb energy). For an integer odd filling factor ν greater than unity (i.e., for ν = 3, 5, 7,...), the spectra of one-cyclotron magneto-plasma excitations are calculated. For unit filling factor, the existence of a spin biexciton (bound state of two spin waves) corresponding to excitation with a spin change (δ_S = δ_Sz = ?2) is proved. The exact equation determining the ground state of the biexciton is derived in the thermodynamic limit N_Φ → ∞ (_N? is the system degeneracy). The exchange energy of this state is lower than for a single spin wave (with δ_S = δ_Sz = ?1) for the same value of the 2D wavevector q. In the limit q → ∞ corresponding to the decay of a biexciton into a pair of quasiparticles one of which is a trion with a spin of ?3/2, the energy is found to be lower than the energy (e²/εl _B )√π/2 required for exciting an electron-hole pair in the strictly 2D case (l_B is the magnetic length and ε is the dielectric constant), although this energy is higher than another “classical” result (e²/εl _B )√π/2, corresponding to the excitation of a skyrmion-antiskyrmion pair (|δS|=|δS _z |?1). The solution of the exact equation gives the trion binding energy and the activation gap for quasiparticles whose excitation corresponds to a change in the total spin by δS = δ S_z =?3. The energy of a spin biexciton is calculated for values of the wavevector such that ql _B ?1.     

Relaxation of a 2D MHD flow across a magnetic field (2D hydrodynamic flow) in a bounded region

The problem on magnetohydrodynamic (MHD) flow of a solitary vortex across a magnetic field in a volume confined by rigid walls is solved numerically for large Reynolds numbers (including magnetic Reynolds numbers) and small Alfven-Mach numbers M _A . In this case, the MHD problem is reduced to that of two-dimensional hydrodynamic turbulence. It is shown that sound is not generated by a turbulent medium for small values of M _A ; consequently, this kinetic energy dissipation channel is closed in this case. Calculations show that, in contrast to 3D turbulence, kinetic energy dissipation for 2D turbulence occurs, as expected, over time periods on the order of L²/v(L is the characteristic size of the system and v is the kinematic viscosity). In our calculations with numerical viscosity v～vΔx (Δx is the unit cell size), this corresponds to time values on the order of ～(L/Δx)(L/v). In the kinetic energy spectra for a turbulent flow in a bounded region in the inertial interval (lying between the energy-carrying and viscosity regions), the values of E(k) decrease with increasing wave numbers k at a higher rate than in proportion to k^?3. The volume distribution of vorticity becomes narrower with time (the characteristic values of curlv decrease) and is blurred; for large time periods, the distribution approximately retains its shape as well as asymmetry with respect to positive and negative values, which is associated with the asymmetry of the initial conditions.     

The effect of Lorentz-like force on collective flows of <Emphasis Type="Italic">K</Emphasis><Superscript>+</Superscript> in Au+Au collisions at 1.5 GeV/nucleon

Producing kaon mesons in heavy-ion collisions at beam energies below their threshold energy is an important way to investigate the properties of dense nuclear matter. In this study, based on the newly updated version of the ultrarelativistic quantum molecular dynamics model, we introduce the kaon-nucleon (KN) potential, including both the scalar and vector (also dubbed Lorentz-like) aspects. We revisit the influence of the KN potential on the collective flow of K⁺ mesons produced in Au+Au collisions at E_lab = 1.5 GeV/nucleon and find that the contribution of the newly included Lorentz-like force is very important, particulary for describing the directed flow of K⁺. Finally, the corresponding KaoS data of both directed and elliptic flows can be simultaneously reproduced well.     

Über eine Näherung für Gitterelektronen in äußeren Feldern

The Hamilton operator of an electron in a periodic lattice potential under influence of external electric and magnetic fields with potentialsV(r) andA(r) resp. is often replaced by an approximate operatorW ⁰ (?i?+A(r))+V(r) for one single energy bandW ⁰(k) which means a renormalization of the kinetic energy by the lattice. The validity of this replacement is examined and the magnitude of its error is roughly estimated. Neglecting other bands one obtains an error term proportional to the derivative of the electric field strengthF, if one takes a suitable position of the “raster” of the replacement operator, and to the square of the magnetic field strengthB resp. The decoupling from the other energy bands leads to error terms proportionalF ² andB ² resp. which however in the general case increase rapidly in the vicinity of overlapping energy bands.