Молекулярная структура и динамика жидких кристаллов по данным метода многомасштабного моделирования молекулярной динамики
Диссертация
Метод многомасштабного моделирования и двухточечная модель бензольного кольца применены для исследования трёх жидких кристаллов: МВБ А, БОБТ и 5ЦБ. Установлено, что модель воспроизводит жидкокристаллическую фазу и пригодна для существенного ускорения расчётов с помощью многомасштабного моделирования. Совместное использование двухточечной модели и метода многомасштабного моделирования расширяет… Читать ещё >
Список литературы
- Onsager L. The effects of shape on the interaction of colloidal particles // Ann. N. Y. Acad. Sci. — 1949. — Vol. 51.- Pp. 627−659.
- Семёнов A. H., Хохлов A. P. Статистическая физика жидкокристаллических полимеров // Успехи физических наук. — 1988. — Т. 156, № 3. — С. 427−476.
- Zwanzig R. First-order phase transition in a gas of long thin rods // J. Chem. Phys. 1963. — Vol. 39. — P. 1714.
- Flory P. J. Phase equilibria in solutions of rod-like particles //J. Proc. Roy. Soc. A. 1956. — Vol. 234. — Pp. 73−89.
- DiMarzio E. A. Statistics of orientation effects in linear polymer molecules // J. Chem. Phys. 1961. — Vol. 35.- P. 658.
- Alben R. Pretransition effects in nematic liquid crystals: Model calculations // Mol. Cryst. Liq. Cryst.- 1971.-Vol. 13, no. 3.- Pp. 193−231.
- Reiss H., Frisch H. L., Lebowitz J. L. Statistical mechanics of rigid spheres // J. Chem. Phys. 1959. — Vol. 31. — P. 369.
- Cotter M. A., Martire D. E. Statistical mechanics of rodlike particles, i. a scaled particle treatment of a fluid of perfectly aligned rigid cylinders // J. Chem. Phys. 1970. — Vol. 52. — P. 1902.
- Cotter M. A., Martire D. E. Statistical mechanics of rodlike particles, ii. a scaled particle investigation of the aligned—^isotropic transition in a fluid of rigid spherocylinders //J. Chem. Phys. — 1970. — Vol. 52. P. 1909.
- Cotter M. A., Martire D. E. Statistical mechanics of rodlike particles, iii. a fluid of rigid spherocylinders with restricted orientational freedom // J. Chem. Phys. 1970. — Vol. 53. — P. 4500.
- Lasher G. Nematic ordering of hard rods derived from a scaled particle treatment // J. Chem. РЛуа. 1970. — Vol. 53.- P. 4141.
- Straley J. P. Zwanzig model for liquid crystals //J. Chem. Phys. — 1972. — Vol. 57. P. 3694.
- Straley J. P. The gas of long rods as a model for lyotropic liquid crystals // Mol. Cryst. Liq. Cryst. 1973. — Vol. 22, no. 3−4. — Pp. 333−357.14. де. Жен П. Физика жидких кристаллов. — Мир, Москва, 1977.
- Maier W., Saupe А. Eine einfache molekulare Theorie des nematischen kristallinflussigen Zustandes // Zeitschrift Naturforschung Teil A. — 1958. — Vol. 13. P. 564.
- Maier W., Saupe A. Eine einfache molekularstatistische Theorie der nematischen kristallinflussigen Phase. Teil I // Zeitschrift Naturforschung Teil A. 1959. — Vol. 14. — P. 882.
- Maier W., Saupe A. Eineeinfache molekularstatistische Theorie der nematischen kristallinflusign Phase. Teil II // Zeitschrift Naturforschung Teil A. — 1960. Vol. 15. — P. 287.
- Andrienko D. Introduction to liquid crystals // Modelling of soft matter / International Max Planck Research School. — 2006. — Pp. 1−32.
- Liquid Crystals Applications and Uses / Ed. by B. Bahadur. — World Scientific Pub Co Inc, 1990. Vol. 3.
- Физическая энциклопедия / Под ред. А. М. Прохоров, Д. М. Алексеев, и др. — Москва, 1998.
- Liquid Crystals: Frontiers in Biomedical Applications / Ed. by S. J. Whitman, G. D. Jay, G. P. Crawford. World Scientific Pub Co Inc, 2007.
- Beeckman J., Neyts K., Vanbrabant P. J. M. Liquid-crystal photonic applications // Optical Engineering. — 2011. — Vol. 50, no. 8. — P. 81 202.
- Шибаев В. П. Жидкокристаллические полимеры — прошлое, настоящие и будущее // Высокомолекулярные соединения. — 2009. — Т. 51, № 11. — С. 1863−1929.
- Dong R. Y. Nuclear Magnetic Resonance of Liquid Crystals. — 2nd edition edition. Springer, 1997. — P. 309.
- Sandstrom D., Komolkin A. V., Maliniak A. Orientational order in a liquid crystalline mixture studied by molecular dynamics simulation and nmr // J.Chem.Phys. 1996. — Vol. 104. — P. 9620.
- Komolkin A. V., Laaksonen A., Maliniak A. Molecular dynamics simulation of a nematic liquid crystal // J.Chem.Phys.— 1994.— Vol. 101, no. 5.— Pp. 4103−4116.
- Sanchez-Castillo A., Osipov M. A., Giesselmann F. Orientational order parameters in liquid crystals: A comparative study of x-ray diffraction and polarized raman spectroscopy results // Phys. Rev. E. — 2010. — Vol. 81. — P. 21 707.
- Clegg P. S. X-ray studies of the phases and phase transitions of liquid crystals // Acta Crystallogr. A. 2005. — Vol. 61.- Pp. 112−121.
- Thibault 0., Elser V. X-ray diffraction microscopy // Annu. Rev. Condens.
- Matter Phys. 2010. — Vol. 1. — Pp. 237−255.
- Molecular dynamics and x-ray scattering simulations of cyclic siloxane-based liquid crystal mesogens / E. P. Socci, B. L. Farmer, T. J. Bunning et al. // Liquid Crystals. 1993. — no. 6. — Pp. 811−827.
- Bacon G. E. Fifty Years of Neutron Diffraction. — Institute of Physics Publishing, 1987. P. 296.
- Wilson M. R. Progress in computer simulations of liquid crystals // Int. Rev. Phys. Chem. 2005. — Vol. 24, no. 3−4. — Pp. 421−455.
- Care C. M., Cleaver D. J. Computer simulation of liquid crystals // Reports on Progress in Physics.— 2005. — Vol. 68, no. 11. — Pp. 2665−2700.
- Allen M. P., Tildesley D. J. Computer simulation of liquids. — Clarendon Press, Oxford, 1987.
- Jorgensen W. L., Chandrasekhar K., Madura J. D. Comparison of simple potential functions for simulating liquid water // J.Chem.Phys. — 1983. — Vol. 79, no. 2. Pp. 926−935.
- Lorentz H. A. Ueber die anwendung des satzes vom virial in der kinetischen theorie der gase // Annalen derPhysik. — 1881. — Vol. 248, no. 1. — Pp. 127 136. http://dx.doi.org/10.1002/andp.18 812 480 110.
- Berthelot D. Sur le melange des gaz // Comptes rendus hebdomadaires des seances de l’Academie des Sciences. — 1898. — Vol. 126. — Pp. 1703−1855.
- Ryckaert J., Ciccotti G., Berendsen H. J. C. Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes // J.Comp.Phys.— 1977.— Vol. 23, no. 3.— Pp. 327 341.
- Andersen H. C. Rattle: A «velocity» version of the shake algorithm for molecular dynamics calculations // J. Comp. Phys.— 1983.— Vol. 52, no. 1.— Pp. 24−34.
- Miyamoto S., Kollman P. A. Settle: An analytical version of the shake and rattle algorithm for rigid water models // J. Comp. Chem. — 1992. — Vol. 13, no. 8. Pp. 952−962.
- Allinger N. L. Conformational analysis. 130. mm2. a hydrocarbon force field utilizing vl and v2 torsional terms //J. Am. Chem. Soc. — 1977. — Vol. 99, no. 25. Pp. 8127−8134.
- Allinger N. L., Yuh Y. H., LU J. H. Molecular mechanics, the mm3 force field for hydrocarbons. 1 // J. Am. Chem. Soc. — 1989. — Vol. Ill, no. 23. — Pp. 8551−8566.
- A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations / Y. Duan,
- C. Wu, S. Chowdhury et al. // J. Comp. Chem.- 2003.- Vol. 24, no. 16.-Pp. 1999−2012.
- All-atom empirical potential for molecular modeling and dynamics studies of proteins / J. A. D. MacKerell, D. Bashford, M. Bellott et al. // /. Phys. Chem. 1998. — Vol. 102, no. 18. — Pp. 3586−3616.
- Schuler L. D., Daura X., van Gunsteren W. F. An improved gromos96 force field for aliphatic hydrocarbons in the condensed phase // J. Comp. Chem. 2001. — Vol. 22, no. 11. — Pp. 1205−1218.
- Jorgensen W., Tirado-Rives J. The opls potential functions for proteins. energy minimizations for crystals of cyclic peptides and crambin // J.Am. Chem.Soc. — 1988.- Vol. 110.- Pp. 1657−1666.- Protein & Peptide].
- Making optimal use of empirical energy functions: force-field parameterization in crystal space / E. Krieger, T. Darden, S. B. Nabuurs et al. // Proteins. 2004. — Vol. 57, no. 4. — Pp. 678−683.
- Improving physical realism, stereochemistry, and side-chain accuracy in homology modeling: Four approaches that performed well in casp8 / E. Krieger, K. Joo, J. Lee et al. // Proteins. 2009. — Vol. 77, no. 9. — Pp. 114−122.
- Tozzini V. Coarse-grained models for proteins // Current opinion in structural biology. 2005. — Vol. 15. — Pp. 144−150.
- Gay J., Berne B. Modification of the overlap potential to mimic a linear site-site potential // J.Chem.Phys. — 1981. — Vol. 74. — P. 3316.
- The MARTINI force field / S. Marrink, M. Fuhrmans, H. Risselada, X. Pe-riole // Coarse graining of condensed phase and biomolecular systems.— CRC press, 2008.
- The MARTINI coarse grained forcefield: extension to protein / L. Monticelli, S. K. Kandasamy, X. Periole et al. // JCTC. 2008. — Vol. 4. — Pp. 819 834.
- The MARTINI force field: coarse grained model for biomolecular simulations / S. J. Marrink, H. J. Risselada, S. Yefimov et al. // J. Phys. Chem. — 2007.- Vol. 111. Pp. 7812−7824.
- Marrink S. J., de Vries A. H., Mark A. E. Coarse grained model for semiquantitative lipid simulations // J. Phys. Chem. — 2004. — Vol. 108, no. 2. — Pp. 750−760.
- Ewald P. Investigations of crystals by means of roentgen rays // Ann. Phys. (Leipzig). 1921. — Vol. 64. — P. 253.
- Pelaez J., Wilson M. Molecular orientational and dipolar correlation in the liquid crystal mixture e7: a molecular dynamics simulation study at a fully atomistic level // Phys. chem. chem.phys. — 2007. — Vol. 9, no. 23. — Pp. 2968−2975.
- Cross C. W., Fung B. M. Molecular dynamics simulations for cyanobiphenyl liquid crystals // J.Mol.Cryst.Liq.Cryst. 1995. — Vol. 262. — Pp. 507−524.
- Milano G., Muller-Plathe F. Mapping atomistic simulations to mesoscopic models: A systematic coarse-graining procedure for vinyl polymer chains // J.Phys.Chem. B. 2005. — Vol. 109.-Pp. 18 609−18 619.
- From mesoscale back to atomistic models: A fast reverse-mapping procedure for vinyl polymer chains / G. Santangelo, A. D. Matteo, F. Mueller-Plathe, G. Milano // J.Phys.Chem. B. 2007. — Vol. 111. — Pp. 2765−2773.
- Praprotnik M., Site L. D., Kremer K. Adaptive resolution molecular-dynamics simulation: Changing the degrees of freedom on the fly // «7. Chem. Phys. 2005. — Vol. 123. — P. 224 106.
- Praprotnik M., Site L. D., Kremer K. Multiscale simulation of soft matter: From scale bridging to adaptive resolution // Annual Review of Physical Chemistry. 2008. — Vol. 59. — Pp. 545−571.
- Liu P., Voth G. A. Smart resolution replica exchange: An efficient algorithm for exploring complex energy landscapes //J. Chem. Phys. — 2007. — Vol. 126. P. 45 106.
- Christen M., van Gunsteren W. F. Multigraining: An algorithm for simultaneous fine-grained and coarse-grained simulation of molecular systems // J. Chem. Phys. 2006. — Vol. 124. — P. 154 106.
- Lyman E., Zuckerman D. M. Resolution exchange simulation with incremental coarsening 11 J. Chem. Theory Comput.— 2006.— Vol. 2, no. 3.— Pp. 656−666.
- Lyman E., Ytreberg F. M., Zuckerman D. M. Resolution exchange simulation // Phys. Rev. Lett. 2006. — Vol. 96. — P. 28 105.
- Lwin T. Z., Luo R. Overcoming entropic barrier with coupled sampling at dual resolutions // J. Chem. Phys. 2005. — Vol. 123. — P. 194 904.
- Reconstructing atomistic detail for coarse-grained models with resolution exchange / P. Liu, Q. Shi, E. Lyman, G. A. Voth // J.Chem.Phys. — 2008. — Vol. 129. P. 114 103.
- Frenkel D., Smit B. Understanding Molecular Simulation: From Algorithms to Applications. San Diego, 2002. — P. 638.
- Harris J., Rice S. A. A lattice model of a supported monolayer of amphiphile molecules: Monte carlo simulations // J. Chem. Phys. — 1988. — Vol. 88. — P. 1298.
- Frenkel D., Mooij G. C. A. M., Smit B. Novel scheme to study structural and thermal properties of continuously deformable molecules //J. Phys. Condens. Matter. 1992. — Vol. 4. — P. 3053.
- Rosenbluth M. N., Rosenbluth A. W. Monte carlo calculation of the average extension of molecular chains //J. Chem. Phys. — 1955. — Vol. 23. — P. 356.
- Tuckerman M., Berne B. J., Martyna G. J. Reversible multiple time scale molecular dynamics // J. Chem. Phys. 1992. — Vol. 97. — P. 1990.
- Qian T., Sheng P. Generalized hydrodynamic equations for nematic liquid crystals. 1998. — Vol. 58. — Pp. 7475−7485.
- Svensek D., Zumer S. Hydrodynamics of pair-annihilating disclination lines in nematic liquid crystals // Phys. Rev. E. —2002. Vol. 66. — P. 21 712.
- Toth G., Denniston C., Yeomans J. M. Hydrodynamics of domain growth in nematic liquid crystals // Phys. Rev. E. — 2003. — Vol. 67. — P. 51 705.
- Denniston C., Toth G., Yeomans J. M. Domain motion in confined liquid crystals // Journal of Statistical Physics. — 2002. — Vol. 107. — Pp. 187−202.
- Lishchuk S. V., Care C. M., Halliday I. A lattice boltzmann scheme for a nematic-isotropic interface // Journal of Physics: Condensed Matter. — Vol. 16, no. 19. P. S1931.
- Generalized lattice boltzmann algorithm for the flow of a nematic liquid crystal with variable order parameter / C. M. Care, I. Halliday, K. Good, S. V. Lishchuk // Phys. Rev. E. 2003. — Vol. 67. — P. 61 703.
- Dupuis A., Marenduzzo D., Yeomans J. M. Numerical calculations of the phase diagram of cubic blue phases in cholesteric liquid crystals // Phys. Rev. E. 2005. — Vol. 71. — P. 11 703.
- Finite-element modelling in 2-d of nematic liquid crystal structures / J. Davies, S. Day, F. Di Pasquale, F. Fernandez // Electronics Letters.— 1996. Vol. 32, no. 6. — Pp. 582 -583.
- Day S., Fernandez F. A. Physical Properties of Liquid Crystal Nematics. — INSPEC, Institution of Electrical Engineers, London. — Pp. 652−657.
- Lebwohl P. A., Lasher G. Nematic-liquid-crystal order—a monte carlo calculation // Phys. Rev. A. — 1972. — Vol. 6.-Pp. 426−429.
- Frenkel D., Mulder B. The hard ellipsoid-of-revolution fluid // Molecular Physics.- 1985.-Vol. 55, no. 5.- Pp. 1171−1192.
- Structure of the hard ellipsoid fluid / J. Talbot, D. Kivelson, M. P. Allen et al. 1990. — Vol. 92, no. 5. — Pp. 3048−3057.
- Allen M. P. Diffusion coefficient increases with density in hard ellipsoid liquid crystals. 1990. — Vol. 65. — Pp. 2881−2884.
- Transport properties of the hard ellipsoid fluid / P. Bereolos, J. Talbot, M. P. Allen, G. T. Evans. 1993. — Vol. 99, no. 8. — Pp. 6087−6097.
- Allen M. P., Mason C. P. Stability of the nematic phase for the hard ellipsoid fluid 11 Molecular Physics. 1995. — Vol. 86, no. 3. — Pp. 467−474.
- The isotropic? nematic phase transition in uniaxial hard ellipsoid fluids: Coexistence data and the approach to the onsager limit / P. J. Camp, C. P. Mason, M. P. Allen et al. 1996. — Vol. 105, no. 7. — Pp. 2837−2849.
- Frenkel D., Lekkerkerker H. N. W., Stroobants A. Thermodynamic stability of a smectic phase in a system of hard rods // Nature. — 1988. — Vol. 332. — Pp. 822−823.
- McGrother S. C., Williamson D. C., Jackson G. A re? examination of the phase diagram of hard spherocylinders. — 1996. — Vol. 104, no. 17. — Pp. 6755−6771.
- Entropy-stabilized smectic c phase in a system of zigzag-shaped molecules / P. K. Maiti, Y. Lansac, M. A. Glaser, N. A. Clark // Phys. Rev. Lett.— 2004. Vol. 92. — P. 25 501.
- Allen M. P., Wilson M. R. Computer simulation of liquid crystals // Journal of Computer-Aided Molecular Design. — Vol. 3. — Pp. 335−353.
- Bates M. A. Physical Properties of Liquid Crystal Nematics.— INSPEC, Institution of Electrical Engineers, London.
- F. L., Rull. Phase diagram of a liquid crystal model: A computer simulation study // Physica A: Statistical Mechanics and its Applications.— 1995.- Vol. 220, no. 1−2.- Pp. 113 138. http://www.sciencedirect.cora/science/articIe/pii/3 784 371 950 0118Q.
- Effect of the attractive interactions on the phase behavior of the gay? berne liquid crystal model / E. de Miguel, E. M. del Rio, J. T. Brown, M. P. Allen. 1996. — Vol. 105, no. 10. — Pp. 4234−4249.
- Luckhurst G. R., Stephens R. A., Phippen R. W. Computer simulation studies of anisotropic systems, xix. mesophases formed by the gay-berne model mesogen // Liquid Crystals. — 1990. — Vol. 8, no. 4. — Pp. 451−464.
- Berardi R., Emerson A. P. J., Zannoni C. Monte carlo investigations of a gay-berne liquid crystal // J. Chem. Soc., Faraday Trans.— 1993.— Vol. 89. — Pp. 4069−4078. http://dx.doi.org/10.1039/FT9938904069.
- Zannoni C. Molecular design and computer simulations of novel mesophases // J. Mater. Chem.- 2001.- Vol. 11.- Pp. 2637−2646. http://dx.doi.org/10.1039/B103923G.
- DE MIGUEL E. Reexamining the phase diagram of the gay-berne fluid // Molecular Physics. 2002. — Vol. 100, no. 15. — Pp. 2449−2459.
- Bates M. A., Luckhurst G. R. Computer simulation studies of anisotropic systems, xxvi. monte carlo investigations of a gay? berne discotic at constant pressure. 1996. — Vol. 104, no. 17. — Pp. 6696−6709.
- Berardi R., Zannoni C. Do thermotropic biaxial nematics exist? a monte carlo study of biaxial gay? berne particles.— 2000.— Vol. 113, no. 14.— Pp. 5971−5979.
- Effects of elongation on the phase behavior of the gay-berne fluid / J. T. Brown, M. P. Allen, E. Martin del Rio, E. d. Miguel.- 1998. — Vol. 57. Pp. 6685−6699.
- Brown J. T.: Ph.D. thesis / University of Bristol. 1996.
- Andrienko D., Allen M. P. Theory and simulation of the nematic zenithal anchoring coefficient // Phys. Rev. E. 2002. — Vol. 65. — P. 21 704.
- Barmes F., Cleaver D. J. Computer simulation of a liquid-crystal anchoring transition // Phys. Rev. E. 2004. — Vol. 69. — P. 61 705.
- Ordering of hard particles between hard walls / A. Chrzanowska, P. I. C. Teixeira, H. Ehrentraut, D. J. Cleaver // Journal of Physics: Condensed Matter. Vol. 13, no. 21. — P. 4715.
- Allen M. P. Molecular simulation and theory of liquid crystal surface anchoring // Molecular Physics. 1999. — Vol. 96, no. 9. — Pp. 1391−1397.
- Al-Barwani M. SAllen M. P. Isotropic-nematic interface of soft sphero-cylinders.- 2000.- Vol. 62.- Pp. 6706−6710.
- Allen M. P. Molecular simulation and theory of the isotropie? nematic interface. 2000. — Vol. 112, no. 12.- Pp. 5447−5453.
- Akino N., Schmid F., Allen M. P. Molecular-dynamics study of the nematic-isotropic interface // Phys. Rev. E. — 2001. — Vol. 63.- P. 41 706.
- McDonald A. J., Allen M. P., Schmid F. Surface tension of the isotropic-nematic interface // Phys. Rev. E. — 2000. — Vol. 63.- P. 10 701.
- Cheung D. L., Clark S. J., Wilson M. R. Parametrization and validation of a force field for liquid-crystal forming molecules // Phys. Rev. E. — 2002. — Vol. 65. P. 51 709.
- Jorgensen W. L., Maxwell D., Tirado-Rives J. Development and testing of the opls all-atom force field on conformational energetics and properties of organic liquids // J.Am.Chem.Soc. 1996. — Vol. 117. — Pp. 11 225−11 236.
- A molecular dynamics study of the nematic phase of 4-n-pentyl-4'-cyanobiphenyl / S. J. Picken, W. F. V. Gunsteren, P. T. V. Duijnen, W. H. D. Jeu // Liq. Cryst. 1989. — Vol. 6, no. 3. — Pp. 357−371.
- Cleaver D. J., Tildesley D. J. Computer modelling of the structure of 4-n-octyl-4'-cyanobiphenyl adsorbed on graphite // Mol. Phys. —1994. Vol. 81, no. 4. — Pp. 781−799.
- Yoneya M., Iwakabe Y. Molecular dynamics simulations of liquid crystal molecules adsorbed on graphite // Liq. Cryst — 1995.— Vol. 18, no. 1.— Pp. 45−49.
- Conformational energy landscapes of liquid crystal molecules / S. J. Clark, C. J. Adam, D. J. Cleaver, J. Crain // Liq. Cryst. — 1997. — Vol. 22, no. 4. — Pp. 477−482.
- Lansac Y., GlaserM. A., Clark N. A. Microscopic structure and dynamics of a partial bilayer smectic liquid crystal // Phys. Rev. E. — 2001. — Vol. 64. — P. 51 703.
- Stability of the nematic phase of 4-n-pentyl-4'-cyanobiphenyl studied by computer simulation using a hybrid model / I. Cacelli, S. Campanile, G. Prampolini, A. Tani. 2002. — Vol. 117, no. 1.- Pp. 448−453.
- Wilson M. R., Allen M. P. Structure of trans-4-(trans-4-n-pentylcyclohexyl)cyclohexylcarbonitrile (cch5) in the isotropic and nematic phases: a computer simulation study // Liq. Cryst.— 2006.— Vol. 12, no. l.-Pp. 157−176.
- Wilson M. R. Atomistic simulations of liquid crystals // Structure and Bonding. 1999. — Vol. 94. — Pp. 41−64.
- Berardi R., Muccioli L., Zannoni C. Can nematic transitions be predicted by atomistic simulations? a computational study of the odd-even effect // Chem. Phys. Chem. 2004. — Vol. 5, no. 1. — Pp. 104−111.
- McDonald A. J., Hanna S., Wills H. H. Atomistic computer simulations of terraced wetting of model 8cb molecules at crystal surfaces // Mol Cryst. Liq. Cryst — 2004. — Vol. 413, no. 1.- Pp. 135−144.
- Cheung D. L., Clark S. J., Wilson M. R. Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation //J. Chem. Phys. 2004. — Vol. 121. — P. 9131.
- Coarse-grained potential models for phenyl-based molecules: I. parametriza-tion using experimental data / R. DeVane, M. L. Klein, C. Chiu et al. // J.Phys.Chem. B. 2010.- Vol. 114.- Pp. 6386−6393.
- Systematic coarse graining of 4-cyano-4'-pentylbiphenyl / G. Megariotis, A. Vyrkou, A. Leygue, D. N. Theodorou // Ind. Eng. Chem. Res. — 2011. — Vol. 50. Pp. 546−556.
- Melchionna S. Constrained systems and statistical distribution // Phys.rev. E. 2000. — Vol. 61. — Pp. 6165−6170.
- Hoover W. Canonical dynamics: Equilibrium phase-space distributions // Phys.rev. A. 1985. — Vol. 31. — Pp. 1695−1697.
- Комолкин А. В. Органические и гибридные наноматериалы. — Иваново, 2009.-С. 202−225.
- Haller I. Elastic constants of the nematic liquid crystalline phase of p-methoxybenzylidene-p-n-butylaniline (mbba) // J.Chem.Phys.— 1972.— Vol. 57, no. 4. Pp. 1400−1405.
- Marinov Y., Simova P. Hydrodynamic flow and surface tension temperature dependence during the nematic-isotropic phase transition // J.Phys. D: Appl. Phys. 1992. — T. 25. — C. 1495−1499.
- Evans O. R., Lin W. Crystal engineering of nlo materials based on metal-organic coordination networks // Accounts of Chemical Research. — 2002. — Vol. 35, no. 7.-Pp. 511−522.
- Magnetism: A Supramolecular Function / Ed. by O. Kahn. — Proceedings of the NATO Advanced Research Workshop, Carcans-Maubuisson, France, 1995. Vol. 484 of NATO Science Series C.
- Ohshima A., Momotake A., Arai T. Photochromism, thermochromism, and solvatochromism of naphthalene-based analogues of salicylideneaniline in solution // J.Photochem. Photobiol. 2004. — Vol. 162, no. 2−3. — Pp. 473 479.
- Filarowski A., Koll A., Gowiak T. Proton transfer equilibrium in the intramolecular hydrogen bridge in sterically hindered schiff bases // J.Mol.Struct. 2002. — Vol. 615, no. 1−3. — Pp. 97−108.
- Hadjoudis E., Dziembowska T., Rozwadowski Z. Photoactivation of the ther-mochromic solid di-anil of 2-hydroxy-5-methyl-isophthalaldehyde in beta-cyclodextrin // J.Photochem. Photobiol. A. — 1999. — Vol. 128, no. 1−3. — Pp. 97−99.
- Ogawa K., Harada J. Aggregation controlled proton tautomerization in sali-cylideneanilines // J.Mol.Struct. 2003. — Vol. 647, no. 1−3. — Pp. 211−216.
- Gordon M., Schmidt M. Theory and Applications of Computational Chemistry: the first forty years / Ed. by C. Dykstra, G. Frenking, K. Kim, G. Scuseria. — Elsevier, Amsterdam. — Pp. 1167−1189.
- Verlet L. Computer «experiments» on classical fluids, i. thermodynamical properties of lennard-jones molecules // Phys.rev. — 1967. — Pp. 98−103.
- Melchionna S., Ciccotti G., Holian B. Hoover’s style molecular dynamics for systems varying in shape and size // J.Mol.Phys. — 1993. — Vol. 78. — P. 533.
- Polarized Raman scattering studies of orientational order in uniaxial liquid crystalline phases / S. Jen, N. A. Clark, P. Perchan, E. Priestley // J.Chem.Phys. — 1977. — Vol. 66, no. 10.- Pp. 4635−4661.
- Chang R. Orientational order in MBBA from optical anisotropy measurements // Mol. Cryst. Liq. Cryst. — 1975. — Vol. 30.- Pp. 155−165.
- Pines A., Chang J. Study of the isotropic-nematic-solid transitions in a liquid crystal by carbon-13-proton double resonance // Phys.rev. A. — 1974. — Vol. 10, no. 3. Pp. 946−949.
- Rizzo R., Jorgensen W. Opls all-atom model for amines: Resolution of the amine hydration problem // J.Am.Chem.Soc.— 1999.— Vol. 121. — Pp. 4827−4836.
- Неверов В. С., Комолкин А. В. Исследование методом молекулярной динамики структурных и термодинамических свойств воды // Химическая физика. — 2010. — № 3. — С. 33−42.
- Hervet Н., Urbach W., Rondelez F. Mass diffusion measurements in liquid crystals by a novel optical method // The Journal of Chemical Physics. — 1978. Vol. 68, no. 6. — Pp. 2725−2729.
- Investigation of restricted molecular reorientation in MBBA in the nematic phase by quasielastic incoherent neutron scattering / B. Cvikl, U. Dahlborg, M. Cepic et al. // Physica scripta. — 1991. — Vol. 44. — Pp. 63−68.
- De Vries A. Some comments on cylindrical distribution functions, with special reference to X-ray studies of liquid crystals // Acta Crystallographica Section A. 1972. — no. 6. — Pp. 659−660.
- Komolkin A. V., Maliniak A. Local structure of anisotropic systems determined by molecular dynamics simulation, application to a nematic liquid crystal // Mol.Phys. — 1995. — Vol. 84, no. 6.- Pp. 1227−1238.
- Heifer C. A., Mattice W. L. Physical Properties of Polymers Handbook. — Springer New York. — Pp. 43−57.
- Komolkin A. V., Molchanov Y. V., Yakutseni P. P. Computer simualtion of a real liquid crystal // Liquid Crystals. — 1989. — Vol. 6, no. 1. — Pp. 39−45.
- Demus D., Demus H., Zaschke H. Fluessige Kristalle in Tabellen. — Leipzig: VEB Deutscher Verlag fur Grundstoffindustrie, 1974.
- Neverov V. S., Komolkin A. V. Coarse-grain model of the benzene ring with para-substituents in the molecule // The Journal of Chemical Physics. — 2012. Vol. 136, no. 9. — P. 94 102.
- Lojkowski W., Blizzard J. R. Molecular dynamics simulation study of the liquid crystal phase in a small mesogene cluster (5cb)22 // Solid State Phenomena. 2008. — Vol. 140. — Pp. 89−96.
- Coarse-grained molecular dynamics simulations of the phase behavior of 5CB liquid crystal system / J. Zhang, J. Su, Y. Ma, H. Guo // The Journal of Physical Chemistry B.
- Sinton S., Pines A. Study of liquid crystal conformation by multiple quantum nmr: n-pentyl cyanobiphenyl // Chemical Physics Letters.- 1980.- Vol. 76, no. 2.- Pp. 263 267. http: / / www.sciencedirect.com / science/article/pii /9 261 480 870 175.
- Двинских С. В., Фуро И. Исследование трансляционной диффузии в термотропных жидких кристаллах методом ядерного магнитного резонанса // Успехи химии. 2006. — Т. 75, № 6. — С. 557−568.