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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gross E. F., Korshunov A. V.
Заглавие : The rotational vibrations of molecules crystal lattices of organic substances and scatterings spectra
Место публикации : Acta Physicochimica URSS. - 1945. - Vol. 20, n. 3. - P.351
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Averyanov E. M., Zhuikov V. A., Korets A. Ya., Shabanov V. F., Adomenas P. V.
Заглавие : Critical increase of the bending fluctuations of molecules and the nematic-to-isotropic liquid-phase transition
Место публикации : JETP Letters. - 1980. - Vol. 31, Is. 9. - P.480-483. - ISSN 0021-3640
Примечания : Cited References: 5
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Averyanov E. M., Adomenas P. V., Zhuikov V. A., Zyryanov V. Ya.
Заглавие : Longitudinal order parameter fluctuation and anisometry of nematic liquid-crystal molecules
Место публикации : Fiz. Tverd. Tela. - 1982. - Vol. 24, Is. 1. - P.28-32. - ISSN 0367-3294
Примечания : Cited References: 6
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : AVERYANOV E. M.
Заглавие : SMECTIC-A - NEMATIC PHASE-TRANSITION IN A SYSTEM OF CONFORMATION INSTABLE MOLECULES
Место публикации : Fiz. Tverd. Tela: MEZHDUNARODNAYA KNIGA, 1983. - Vol. 25, Is. 1. - P293-295. - ISSN 0367-3294
Примечания : Cited References: 9
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Averyanov E. M., Adomenas P. V., Zhuikov V. A., Zyryanov V. Ya.
Заглавие : Orientational melting of low chains of molecules and nature of the nematic-smectic A-phase transition
Место публикации : JETP Letters. - 1986. - Vol. 43, Is. 2. - P.117-120. - ISSN 0021-3640
Примечания : Cited References: 13
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Averyanov E. M., Gunyakov V. A.
Заглавие : New features in the structural relaxation of a nematic liquid-crystal doped with luminescent impurity molecules
Место публикации : JETP Letters. - 1993. - Vol. 57, Is. 8. - P.492-496. - ISSN 0021-3640
Примечания : Cited References: 15
Предметные рубрики: FLUORESCENCE DEPOLARIZATION
ORIENTATIONAL RELAXATION
FLUOROPHORES
Аннотация: A new approach is proposed for interpreting the polarized fluorescence spectra of an impure liquid crystal in which the orientational order of excited impurity molecules has undergone relaxation. This approach has also been realized experimentally. The new experimental data demonstrate a new relaxation process with a time scale on the order of 10(-11)-10(-9) s.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Averyanov E. M.
Заглавие : Orientational order and critical-behavior of a discoid nematic liquid-crystal
Место публикации : JETP Letters. - 1995. - Vol. 61, Is. 10. - P.815-820. - ISSN 0021-3640
Примечания : Cited References: 14
Предметные рубрики: MOLECULES
Аннотация: First experimental data on the orientational order of the molecules in a discoid nematic liquid crystal are reported. These results are dramatically at odds with the results of a numerical simulation for rigid disk-shaped molecules. The N-D-I phase transition is simultaneously close to an isolated Landau critical point and to the tricritical point, as in ordinary calamite nematic liquid crystals with Planckian molecules. This result indicates that conformational degrees of freedom of the molecule play an important role in the features of the N-D-I transition. (C) 1995 American Institute of Physics.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Averyanov E. M.
Заглавие : Orientation ordering and critical behavior of discoid nematics
Место публикации : Zhurnal Eksperimentalnoi Teor. Fiz.: MEZHDUNARODNAYA KNIGA, 1996. - Vol. 110, Is. 5. - P1820-1840. - ISSN 0044-4510
Примечания : Cited References: 55
Предметные рубрики: LIQUID-CRYSTALS
PHASE-TRANSITION
ISOTROPIC-PHASE
LOCAL FIELD
SMECTIC-A
MOLECULES
SUSCEPTIBILITY
CONFORMATION
PARAMETER
DYNAMICS
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Averyanov E. M.
Заглавие : Character of the N-D-D-h(0,d) phase transition in diskotic liquid crystals
Место публикации : JETP Letters. - 1996. - Vol. 63, Is. 1. - P.33-37. - ISSN 0021-3640, DOI 10.1134/1.566959
Примечания : Cited References: 20
Предметные рубрики: MOLECULES
CONSTANTS
SPLAY
BEND
Аннотация: The first experimental data on the orientational ordering of a diskotic reentrant nematic N-D are presented. The data show that the phase transition N-D-D-h(0,D-d) is a strong first-order transition with a large jump Delta S similar or equal to 0.2 in the orientational order parameter S of the molecules. This indicates an anomalously strong coupling between the columnar and orientational ordering of the molecules and explains the absence of fluctuational divergence of the elastic moduli K-11 and K-22 in the nematic phase near this transition. (C) 1996 American Institute of Physics.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shabanov V. F., Korshunov M. A.
Заглавие : Migration of molecules in p-bromochlorobenzene with vacancies in its structure
Место публикации : Phys. Solid State: AMER INST PHYSICS, 1998. - Vol. 40, Is. 10. - P1664-1666. - ISSN 1063-7834, DOI 10.1134/1.1130630
Примечания : Cited References: 8
Аннотация: Based on polarization measurements of the low-frequency Raman spectra of p-bromochlorobenzene and calculations of the frequency spectra of lattice vibrations by the Dean method it is shown that the structure may contain vacancies. Their presence affects the appearance of additional lines in the low-frequency spectrum, particularly in the vicinity of 70 cm(-1), and their positions depend weakly on the orientational disorder of the molecules with respect to the para substituents. The activation energies for diffusion in a randomly disordered p-bromochlorobenzene crystal with vacancies in the structure is calculated from atom-atom potentials. It is shown that the value of the activation energy varies along a selected direction and depends on the arrangement of the p-bromochlorobenzene molecules with respect to the para substituents, in contrast to the results for ordered p-dibromobenzene and p-dichlorobenzene. (C) 1998 American Institute of Physics. [S1063-7834(98)01410-5].
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aver'yanov E. M.
Заглавие : Fluctuations of orientational order in a uniaxial nematic liquid crystal with biaxial molecules and its response to an external field
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2003. - Vol. 45, Is. 5. - P990-1001. - ISSN 1063-7834, DOI 10.1134/1.1575350
Примечания : Cited References: 30
Предметные рубрики: PHASE-TRANSITION
SMECTIC-A
PARTICLES
SYSTEM
LANDAU
MODEL
Аннотация: Homogeneous thermal fluctuations of the orientational order parameters S and G of biaxial molecules in a uniaxial nematic liquid crystal are investigated in the framework of the molecular-statistical theory. It is demonstrated that the molecular biaxiality significantly affects the order parameters S and G, their temperature dependences in the nematic phase, the amplitude and the temperature dependence of the order parameter fluctuations in the nematic and isotropic phases, and the character of the transition from the nematic phase to the isotropic liquid phase. It is established that the fluctuations of the parameters S and G in the nematic phase are related to the temperature dependences of S and G and the susceptibilities chi(S) and chi(G) of the nematic liquid crystal to external fields, which leads to a change in the parameters S and G at a fixed director orientation. Explanations are offered for the known experimental data on the orientational ordering of biaxial molecules under the action of external fields in the isotropic phase of nematic liquid crystals. (C) 2003 MAIK "Nauka/Interperiodica".
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sadreev A. F., Sukhunin Y. V., Petoral R. M., Uvdal K.
Заглавие : Ground state and phase transitions in a system of arg-cysteamines self-assembled on a Au(111) crystal surface
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2004. - Vol. 120, Is. 2. - P954-960. - ISSN 0021-9606, DOI 10.1063/1.1631920
Примечания : Cited References: 38
Предметные рубрики: MOLECULAR-DYNAMICS SIMULATION
HYDROGEN-BOND
MONOLAYERS
MODEL
GOLD
PEPTIDES
ALKANETHIOLS
ACTIVATION
FILMS
CYS
Ключевые слова (''Своб.индексиров.''): gold--ground state--hydrogen bonds--molecules--phase transitions--self assembly--surfaces--temperature--arg-cysteamines--crystal surface--dipole moments--dipole-dipole interactions--molecular dynamics
Аннотация: The translational and orientation order of arg-cysteamine molecules chemiabsorbed on the Au(111) crystal surface is considered. Couplings between carbon, nitrogen, and hydrogen atoms of the n-alkanethiols are approximated by the Lennard-Jones potential. Moreover, hydrogen bonds between oxygen and nitrogen and dipole-dipole interactions of the dipole moments of different atomic groups are taken into account. It is found that molecules are arranged in a 2x2 lattice and have the total symmetry C(6)xZ(2). The critical temperature of the phase transition to the tilted state T-c1, which breaks the symmetry C-6, is estimated to be extremely high. The spontaneous breakdown of the remaining symmetry Z(2) leads to the twisted state of the molecules and has the critical temperature T-c2=340 K. (C) 2004 American Institute of Physics.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aver'yanov E. M., Rumyantsev V. G.
Заглавие : Manifestations of the higher moments of the orientation distribution function of molecules in the spectral properties of an impurity nematic
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 2004. - Vol. 98, Is. 6. - P1146-1151. - ISSN 1063-7761, DOI 10.1134/1.1777627
Примечания : Cited References: 15
Предметные рубрики: LIQUID-CRYSTAL
SCATTERING
PHASES
MATRIX
ORDER
DYES
Ключевые слова (''Своб.индексиров.''): absorption--band structure--impurities--molecular dynamics--polarization--spectrum analysis--distribution function--local field parameters--splitting--temperature dependence--nematic liquid crystals
Аннотация: The polarized electronic absorption spectra, orientation ordering, and the special local field features were studied for push-pull linear dye molecules with strong donor-acceptor electronic conjugation of terminal fragments in the matrix of a nematic liquid crystal. The temperature-induced inversion of the sign of the splitting of polarized impurity absorption bands was observed. This effect was shown to be caused by the statistical character of orientation ordering of impurity molecules and manifestation of the higher moments of the orientation distribution function. The dependence of local field parameters (Lorentz tensor components) of impurity molecules on their orientation ordering was established. This dependence was used to reproduce the temperature dependence of the orientation order parameter of the matrix. (C) 2004 MAIK "Nauka / Interperiodica".
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aver'yanov E. M.
Заглавие : Dimension of mesogenic molecules as atomic clusters
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2005. - Vol. 47, Is. 2. - P378-389. - ISSN 1063-7834, DOI 10.1134/1.1866424
Примечания : Cited References: 19
Предметные рубрики: LIQUID-CRYSTAL CHEMISTRY
ORIENTATIONAL ORDER
TRANSITION
Аннотация: The problem regarding the mass dimension D of mesogenic molecules as atomic clusters is formulated and solved using computer simulation and analytical calculations. For a large number of compounds belonging to different chemical classes, it is shown that the cores of discotic lacunar (rodlike, lathlike) molecules forming nematic or columnar discotic (calamitic) phases have a fractional dimension 1 D-c 2 (D-c approximate to 1). The dependences of the dimension D-c on the symmetry, the conformation, and the structural-chemical features of the molecular core are determined. It is demonstrated that, in the region of side flexible chains in molecules of both types, the dimension D-ch can be either smaller or larger than unity, depending on the chain conformation. An analytical expression accounting for the results of numerical experiments is obtained for the dimension D-ch. (C) 2005 Pleiades Publishing, Inc.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Di Valentin C., Neyman K. M., Risse T., Sterrer M., Fischbach E., Freund H. J., Nasluzov V. A., Pacchioni G., Rosch N.
Заглавие : Density-functional model cluster studies of EPR g tensors of F-s(+) centers on the surface of MgO
Разночтения заглавия :авие SCOPUS: Density-functional model cluster studies of EPR g tensors of F s + centers on the surface of MgO
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2006. - Vol. 124, Is. 4. - Ст.44708. - ISSN 0021-9606, DOI 10.1063/1.2161190
Примечания : Cited References: 37
Предметные рубрики: ELECTRONIC G-TENSORS
CORRELATION-ENERGY
MGO(001) SURFACE
OXYGEN VACANCIES
SPIN-ORBIT
G-VALUES
ATOMS
APPROXIMATION
COMPLEXES
MOLECULES
Ключевые слова (''Своб.индексиров.''): density-functional model cluster--single-crystalline thin films--spin-orbit interaction--anisotropy--paramagnetic resonance--single crystals--tensors--thin films--magnesium compounds
Аннотация: We report g tensors of surface color centers, so-called F-s(+) centers, of MgO calculated with two density-functional approaches using accurately embedded cluster models. In line with recent UHV measurements on single-crystalline MgO film, we determined only small g-tensor anisotropies and negative shifts Delta g equivalent to g-g(e) for all F-s(+) sites considered, namely, (001)-terrace, step, edge, and corner sites. The g values are very sensitive to the local structure of the defect: relaxation reverses the sign of Delta g. However, accounting for the spin-orbit interaction either self-consistently or perturbatively yields very similar results. In addition to the values of the tensor components, their direction with respect to the surface was determined. In contrast to edges, significant deviations from ideal C-2v symmetry were found for F-s(+) centers at steps. Recent data on single-crystalline thin films are reevaluated in the light of these results. (c) 2006 American Institute of Physics.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Yakobson B. I., Scuseria G. E.
Заглавие : Mechanisms of inelastic scattering of low-energy protons by C6H6, C-60, C6F12, and C60F48 molecules
Разночтения заглавия :авие SCOPUS: Mechanisms of inelastic scattering of low-energy protons by C 6H6, C60, C6F12, and C60F48 molecules
Место публикации : Phys. Solid State: SPRINGER, 2006. - Vol. 48, Is. 1. - P177-184. - ISSN 1063-7834, DOI 10.1134/S106378340601032X
Примечания : Cited References: 23
Предметные рубрики: DYNAMICS SIMULATIONS
FULLERENES
COMPLEXES
BUCKMINSTERFULLERENE
HELIUM
ATOMS
Аннотация: The mechanisms of inelastic scattering of low-energy protons with a kinetic energy of 2-7 eV by C6H6, C6F12, C-60, and C60F48 molecules are studied using the methods of quantum chemistry and nonempirical molecular dynamics. It is shown that, for the C6H6 + proton and C-60 + proton systems, starting from a distance of 6 angstrom from the carbon skeleton, the electronic charge transfer from the aromatic molecule to H+ occurs with a probability close to unity and transforms the H+ ion into a hydrogen atom and the neutral C6H6 and C-60 molecules into cation radicals. The mechanism of interaction of low-energy protons with C6F12 and C60F48 molecules has a substantially different character and can be considered qualitatively as the interaction between a neutral molecule and a point charge. The Coulomb perturbation of the system arising from the interaction of the noncompensated proton charge with the Mulliken charges of fluorine atoms results in an inversion of the energies of the electronic states localized, on the one hand, on the positively charged hydrogen ion and, on the other hand, on the C6F12 and C60F48 molecules. As a result, the neutral molecule + proton state becomes the ground state. In turn, this inversion makes the electronic charge transfer energetically unfavorable. Quantum-chemical and molecular-dynamics calculations on different levels of theory showed that, for fluorine derivatives of some aromatic structures (C6F12, C60F48), the barriers to proton penetration through carbon hexagons are two to four times lower than for the corresponding parent systems (C6H6, C-60). This effect is explained by the absence of active pi-electrons in the case of fluorinated molecules.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aver'yanov E. M.
Заглавие : Nonlinear coupling between the mean polarizability (gamma)over-bar of molecules and the local-field anisotropy in a liquid crystal and change of the "(gamma)over-bar = const" paradigm
Разночтения заглавия :авие SCOPUS: Nonlinear coupling between the mean polarizability gamma ̄ of molecules and the local-field anisotropy in a liquid crystal and change of the "gammā = const" paradigm; авие SCOPUS: Nonlinear coupling between the mean polarizability gamma ? of molecules and the local-field anisotropy in a liquid crystal and change of the "gamma = const" paradigm
Место публикации : JETP Letters. - 2008. - Vol. 87, Is. 5. - P.258-261. - ISSN 0021-3640, DOI 10.1134/S002136400805007X; \b JETP Letters. - 2008. - Vol. 87, Is. 5. - P.258-261. - Вариант Sopus
Примечания : Cited References: 14
Предметные рубрики: REFRACTIVE-INDEXES
ORDER
Аннотация: The nonlinear relation between the mean effective polarizability (gamma) over bar of molecules and the local-field anisotropy in uniaxial liquid crystals is demonstrated. Stringent constraints on (gamma) over bar from below, indicative of the dependence of on the liquid-crystal state and the change of the "(gamma) over bar = const" paradigm, are established. The theoretical results are confirmed by experiments with nematic liquid crystals having high and low birefringences.
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18.

19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sadreev A. F.
Заглавие : Ab-initio investigation of thermoactivated directional transport of hydrogen molecules inside narrow carbon nanotubes
Место публикации : Phys. Status Solidi B. - 2009. - Vol. 246: 23rd Winterschool on Electronic Properties of Novel Materials (MAR 14, 2009, Kirchberg, GERMANY), Is. 11. - P.2598-2601. - ISSN 0370-1972, DOI 10.1002/pssb.200982285
Примечания : Cited References: 21. - A.S.Fedorov thanks the Institute of Computer Modeling (Krasnoyarsk, Russia) and the Joint Supercomputer Center (Moscow) for an assistence in quantum chemical calculations.
Предметные рубрики: DIFFUSION
ENERGY
Аннотация: Using the pseudopotential DFT and the empirical potential methods we calculate the potential acting to the hydrogen molecules in narrow single-wall carbon nanotubes (SWCNT) (6,0),(7,0) and (3,3). The potential forms a goffered potential surface and can be approximated as V(z, r, phi) approximate to V(0) sin(2 pi z/a) + V(r). We show that in these SWCNTs transport of molecules is given mainly by thermoactivated hoppings between minima of the periodic potential along the tube axis. Taking into account that hydrogen density distribution inside nanotube is stationary and assuming the temperature is changed linearly along the SWCNT length we show that the H(2) density is sufficiently variated, especially for the case of (6,0)SWCNT where the density on both SWCNT ends are different at similar to 30 times when the temperature is changed along the SWCNT from 300K to 1200K. Suppose that H2 molecules can penetrate in the both open SWCNT ends, the molecules would move in the direction of the temperature decreasing. This effect may be used potentially to build up a molecular pump driven by the temperature gradient along narrow nanotube. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aver'yanov E. M.
Заглавие : Long-Range Orientational Order, Local-Field Anisotropy, and Mean Molecular Polarizability in Liquid Crystals
Разночтения заглавия :авие SCOPUS: Long-range orientational order, local-field anisotropy, and mean molecular polarizability in liquid crystals
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2009. - Vol. 108, Is. 1. - P176-186. - ISSN 1063-7761, DOI 10.1134/S106377610901021X
Примечания : Cited References: 35
Предметные рубрики: REFRACTIVE-INDEXES
OPTICAL ANISOTROPY
Ключевые слова (''Своб.индексиров.''): anisotropy--crystal symmetry--crystals--electric fields--light sources--liquid crystals--liquids--molecules--tensors--biaxial liquid crystals--calamitic--discotic--discotic liquid crystals--experimental datum--field models--lorentz--mesoscopic--molecular polarizability--orientational orders--phase state--nematic liquid crystals
Аннотация: The problems on the relation of the mean effective molecular polarizability (gamma) over bar to the long-range orientational order of molecules (the optical anisotropy of the medium) in uniaxial and biaxial liquid crystals, the local anisotropy on mesoscopic scales, and the anisotropy of the Lorentz tensor L and the local-field tensor f are formulated and solved. It is demonstrated that the presence of the long-range orientational order of molecules in liquid crystals imposes limitations from below on the molecular polarizability (gamma) over bar, which differs for uniaxial and biaxial liquid crystals. The relation between the local anisotropy and the molecular polarizability (gamma) over bar is investigated for calamitic and discotic uniaxial liquid crystals consisting of lath- and disk-shaped molecules. These liquid crystals with identical macroscopic symmetry differ in the local anisotropy and the relationships between the components L(parallel to) L(perpendicular to,) f(parallel to) f(perpendicular to) (calamitic) and L(parallel to) L(perpendicular to,) f(parallel to) f(perpendicular to) (discotic) for an electric field oriented parallel and perpendicular to the director. The limitations from below and above on the molecular polarizability (gamma) over bar due to the anisotropy of the tensors L and f are established for liquid crystals of both types. These limitations indicate that the molecular polarizability (gamma) over bar depends on the phase state and the temperature. The factors responsible for the nonphysical consequences of the local-field models based on the approximation (gamma) over bar = const are revealed. The theoretical inferences are confirmed by the experimental data for a number of calamitic nematic liquid crystals with different values of birefringence and the discotic liquid crystal Col(ho).
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