WorldWideScience

Sample records for model liquid crystalline

  1. Liquid crystalline dihydroazulene photoswitches

    DEFF Research Database (Denmark)

    Petersen, Anne Ugleholdt; Jevric, Martyn; Mandle, Richard J.

    2015-01-01

    A large selection of photochromic dihydroazulene (DHA) molecules incorporating various substituents at position 2 of the DHA core was prepared and investigated for their ability to form liquid crystalline phases. Incorporation of an octyloxy-substituted biphenyl substituent resulted in nematic...... phase behavior and it was possible to convert one such compound partly into its vinylheptafulvene (VHF) isomer upon irradiation with light when in the liquid crystalline phase. This conversion resulted in an increase in the molecular alignment of the phase. In time, the meta-stable VHF returns...... to the DHA where the alignment is maintained. The systematic structural variation has revealed that a biaryl spacer between the DHA and the alkyl chain is needed for liquid crystallinity and that the one aromatic ring in the spacer cannot be substituted by a triazole. This work presents an important step...

  2. Liquid crystalline order in polymers

    CERN Document Server

    Blumstein, Alexandre

    1978-01-01

    Liquid Crystalline Order in Polymers examines the topic of liquid crystalline order in systems containing rigid synthetic macromolecular chains. Each chapter of the book provides a review of one important area of the field. Chapter 1 discusses scattering in polymer systems with liquid crystalline order. It also introduces the field of liquid crystals. Chapter 2 treats the origin of liquid crystalline order in macromolecules by describing the in-depth study of conformation of such macromolecules in their unassociated state. The chapters that follow describe successively the liquid crystalli

  3. Ferrofluids in liquid crystalline systems

    International Nuclear Information System (INIS)

    Figueiredo Neto, A.M.; Liebert, L.

    1989-08-01

    It is a well-known fact that intermediate or mesomorphic phase may exist between the crystalline and the isotropic liquid phases. The symmetry properties of these mesophases are intermediate between those of a crystal and a liquid. In this paper, some aspects of the use of ferrofluids in thermotropic and lyotropic systems are studied both the experimental difficulties as well as the fundamental phypical phenomena involved. (A.C.A.S.) [pt

  4. Numerical evidence of liquid crystalline mesophases of a lollipop shaped model in two dimensions

    Science.gov (United States)

    Pérez-Lemus, G. R.; Armas-Pérez, J. C.; Chapela, G. A.; Quintana-H., J.

    2017-12-01

    Small alterations in the molecular details may produce noticeable changes in the symmetry of the resulting phase behavior. It is possible to produce morphologies having different n-fold symmetries by manipulating molecular features such as chirality, polarity or anisotropy. In this paper, a two dimensional hard molecular model is introduced to study the formation of liquid crystalline phases in low dimensionality. The model is similar to that reported by Julio C. Armas-Pérez and Jacqueline Quintana-H., Phys. Rev. E 83, 051709 (2011). The main difference is the lack of chirality in the model proposed, although they share some characteristics like the geometrical polarity. Our model is called a lollipop model, because its shape is constructed by a rounded section attached to the end of a stick. Contrary to what happens in three dimensions where chiral nematogens produce interesting and complex phases such as blue phases, the lack of molecular chirality of our model generates a richer phase diagram compared to the chiral system. We show numerical and some geometrical evidences that the lack of laterality of the non chiral model seems to provide more routes of molecular self-assembly, producing triatic, a random cluster and possibly a tetratic phase behavior which were not presented in the previous work. We support our conclusions using results obtained from isobaric and isochoric Monte Carlo simulations. Properties as the n-fold order parameters such as the nematic, tetratic and triatic as well as their correlation functions were used to characterize the phases. We also provide the Fourier transform of equilibrium configurations to analyze the n-fold symmetry characteristic of each phase.

  5. Processing-microstructure relationships in thermotropic liquid crystalline polymers: Experimental and numerical modeling studies

    Science.gov (United States)

    Fang, Jun

    Thermotropic liquid crystalline polymers (TLCPs) are a class of promising engineering materials for high-demanding structural applications. Their excellent mechanical properties are highly correlated to the underlying molecular orientation states, which may be affected by complex flow fields during melt processing. Thus, understanding and eventually predicting how processing flows impact molecular orientation is a critical step towards rational design work in order to achieve favorable, balanced physical properties in finished products. This thesis aims to develop deeper understanding of orientation development in commercial TLCPs during processing by coordinating extensive experimental measurements with numerical computations. In situ measurements of orientation development of LCPs during processing are a focal point of this thesis. An x-ray capable injection molding apparatus is enhanced and utilized for time-resolved measurements of orientation development in multiple commercial TLCPs during injection molding. Ex situ wide angle x-ray scattering is also employed for more thorough characterization of molecular orientation distributions in molded plaques. Incompletely injection molded plaques ("short shots") are studied to gain further insights into the intermediate orientation states during mold filling. Finally, two surface orientation characterization techniques, near edge x-ray absorption fine structure (NEXAFS) and infrared attenuated total reflectance (FTIR-ATR) are combined to investigate the surface orientation distribution of injection molded plaques. Surface orientation states are found to be vastly different from their bulk counterparts due to different kinematics involved in mold filling. In general, complex distributions of orientation in molded plaques reflect the spatially varying competition between shear and extension during mold filling. To complement these experimental measurements, numerical calculations based on the Larson-Doi polydomain model

  6. Liquid crystalline order of carbon nanotubes

    Science.gov (United States)

    Georgiev, Georgi; Ahlawat, Aditya; Mulkern, Brian; Doyle, Robert; Mongeau, Jennifer; Ogilvie, Alex

    2007-03-01

    Topological defects formed during phase transitions in liquid crystals provide a direct proof of the standard Cosmological model and are direct links to the Early Universe. On the other hand in Nanotechnology, carbon nanotubes can be manipulated and oriented directly by changing the liquid crystalline state of the nanotubes, in combination with organic liquid crystals. Currently there are no nano-assemblers, which makes the liquid crystal state of the nanotubes, one of the few ways of controlling them. We show the design of a fast and efficient polarized light ellipsometric system (a new modification of previous optical systems) that can provide fast quantitative real time measurements in two dimensions of the formation of topological defects in liquid crystals during phase transitions in lab settings. Our aim is to provide fundamental information about the formation of optically anisotropic structures in liquid crystals and the orientation of carbon nanotubes in electric field.

  7. Modelling charge transport of discotic liquid-crystalline triindoles: the role of peripheral substitution.

    Science.gov (United States)

    Volpi, Riccardo; Camilo, Ana Claudia Santos; Filho, Demetrio A da Silva; Navarrete, Juan T López; Gómez-Lor, Berta; Delgado, M Carmen Ruiz; Linares, Mathieu

    2017-09-13

    We have performed a multiscale approach to study the influence of peripheral substitution in the semiconducting properties of discotic liquid-crystalline triindoles. Charge carrier mobility as high as 1.4 cm 2 V -1 s -1 was experimentally reported for triindoles substituted with alkynyl chains on the periphery (Gómez-Lor et al. Angew. Chem., Int. Ed., 2011, 50, 7399-7402). In this work, our goal is to get a deeper understanding of both the molecular electronic structure and microscopic factors affecting the charge transport properties in triindoles as a function of the spacer group connecting the central cores with the external alkyl chains (i.e., alkyne or phenyl spacers groups). To this end, we first perform Quantum Mechanical (QM) calculations to assess how the peripheral substitution affects the electronic structure and the internal reorganization energy. Secondly, boxes of stacked molecules were built and relaxed through molecular dynamics to obtain realistic structures. Conformational analysis and calculations of transfer integrals for closed neighbours were performed. Our results show that the insertion of ethynyl spacers between the central aromatic core and the flexible peripheral chains results in lower reorganization energies and enhanced intermolecular order within the stacks with a preferred cofacial 60° staggered conformation, which would result in high charge-carrier mobilities in good agreement with the experimental data. This work allows a deeper understanding of charge carrier mobility in columnar phases, linking the structural order at the molecular level to the property of interest, i.e. the charge carrier mobility. We hope that this understanding will improve the design of systems at the supramolecular level aiming at obtaining a more defined conducting channel, higher mobility and smaller fluctuations within the column.

  8. Crystalline liquids: the blue phases

    Science.gov (United States)

    Wright, David C.; Mermin, N. David

    1989-04-01

    The blue phases of cholesteric liquid crystals are liquids that exhibit orientational order characterized by crystallographic space-group symmetries. We present here a pedagogical introduction to the current understanding of the equilibrium structure of these phases accompanied by a general overview of major experimental results. Using the Ginzburg-Landau free energy appropriate to the system, we first discuss in detail the character and stability of the usual helical phase of cholesterics, showing that for certain parameter ranges the helical phase is unstable to the appearance of one or more blue phases. The two principal models for the blue phases are two limiting cases of the Ginzburg-Landau theory. We explore each limit and conclude with some general considerations of defects in both models and an exact minimization of the free energy in a curved three-dimensional space.

  9. Excimer fluorescence of liquid crystalline systems

    Science.gov (United States)

    Sakhno, Tamara V.; Khakhel, Oleg A.; Barashkov, Nikolay N.; Korotkova, Irina V.

    1996-04-01

    The method of synchronous scanning fluorescence spectroscopy shows a presence of dimers of pyrene in a polymeric matrix. The results suggest that excimer formation takes place with dimers in liquid crystalline systems.

  10. Investigation of the liquid crystalline phase transitions using the new modified Pople Karasz model

    Science.gov (United States)

    Yazıcı, Mustafa; Özgan, Şükrü; Keskin, Mustafa

    2005-09-01

    Thermodynamics of solid nematic and nematic isotropic liquid transitions are studied by using a new modified model that combines the modified theories of Chandrasekhar et al. with those Keskin and Özgan which are based on the Pople Karasz theory. The thermodynamic properties of the disordered system are evaluated relative to those of the perfectly ordered one within the lowest approximation of the cluster variation method which is identical to the mean-field approximation. The results are compared with the some available experimental data, the predictions of the original Pople Karasz (PK) theory and its previous modified theories. For nematic isotropic and s(nematic) at the transition temperatures, the agreement is very good and much better than the predictions of the PK theory and its previous modified theories. For the solid nematic transition, all theories give very nearly the same results, but the values are significantly lower than the observed data. Moreover, one of the theoretical phase diagrams is also qualitatively similar to the experimental phase diagram for p-azoxyphenetole (PAA).

  11. Investigation of the liquid crystalline phase transitions using the new modified Pople-Karasz model

    International Nuclear Information System (INIS)

    Yazici, Mustafa; Oezgan, Suekrue; Keskin, Mustafa

    2005-01-01

    Thermodynamics of solid-nematic and nematic-isotropic liquid transitions are studied by using a new modified model that combines the modified theories of Chandrasekhar et al. with those Keskin and Oezgan which are based on the Pople-Karasz theory. The thermodynamic properties of the disordered system are evaluated relative to those of the perfectly ordered one within the lowest approximation of the cluster variation method which is identical to the mean-field approximation. The results are compared with the some available experimental data, the predictions of the original Pople-Karasz (PK) theory and its previous modified theories. For nematic-isotropic and s(nematic) at the transition temperatures, the agreement is very good and much better than the predictions of the PK theory and its previous modified theories. For the solid-nematic transition, all theories give very nearly the same results, but the values are significantly lower than the observed data. Moreover, one of the theoretical phase diagrams is also qualitatively similar to the experimental phase diagram for p-azoxyphenetole (PAA)

  12. Bio-based liquid crystalline polyesters

    Science.gov (United States)

    Wilsens, Carolus; Rastogi, Sanjay; Dutch Collaboration

    2013-03-01

    The reported thin-film polymerization has been used as a screening method in order to find bio-based liquid crystalline polyesters with convenient melting temperatures for melt-processing purposes. An in depth study of the structural, morphological and chemical changes occurring during the ongoing polycondensation reactions of these polymers have been performed. Structural and conformational changes during polymerization for different compositions have been followed by time resolved X-ray and Infrared spectroscopy. In this study, bio-based monomers such as vanillic acid and 2,5-furandicarboxylic acid are successfully incorporated in liquid crystalline polyesters and it is shown that bio-based liquid crystalline polymers with high aromatic content and convenient processing temperatures can be synthesized. Special thanks to the Dutch Polymer Institute for financial support

  13. Ericksen number and Deborah number cascade predictions of a model for liquid crystalline polymers for simple shear flow

    Science.gov (United States)

    Klein, D. Harley; Leal, L. Gary; García-Cervera, Carlos J.; Ceniceros, Hector D.

    2007-02-01

    We consider the behavior of the Doi-Marrucci-Greco (DMG) model for nematic liquid crystalline polymers in planar shear flow. We found the DMG model to exhibit dynamics in both qualitative and quantitative agreement with experimental observations reported by Larson and Mead [Liq. Cryst. 15, 151 (1993)] for the Ericksen number and Deborah number cascades. For increasing shear rates within the Ericksen number cascade, the DMG model displays three distinct regimes: stable simple shear, stable roll cells, and irregular structure accompanied by disclination formation. In accordance with experimental observations, the model predicts both ±1 and ±1/2 disclinations. Although ±1 defects form via the ridge-splitting mechanism first identified by Feng, Tao, and Leal [J. Fluid Mech. 449, 179 (2001)], a new mechanism is identified for the formation of ±1/2 defects. Within the Deborah number cascade, with increasing Deborah number, the DMG model exhibits a streamwise banded texture, in the absence of disclinations and roll cells, followed by a monodomain wherein the mean orientation lies within the shear plane throughout the domain.

  14. Liquid Crystalline Semiconductors Materials, properties and applications

    CERN Document Server

    Kelly, Stephen; O'Neill, Mary

    2013-01-01

    This is an exciting stage in the development of organic electronics. It is no longer an area of purely academic interest as increasingly real applications are being developed, some of which are beginning to come on-stream. Areas that have already been commercially developed or which are under intensive development include organic light emitting diodes (for flat panel displays and solid state lighting), organic photovoltaic cells, organic thin film transistors (for smart tags and flat panel displays) and sensors. Within the family of organic electronic materials, liquid crystals are relative newcomers. The first electronically conducting liquid crystals were reported in 1988 but already a substantial literature has developed. The advantage of liquid crystalline semiconductors is that they have the easy processability of amorphous and polymeric semiconductors but they usually have higher charge carrier mobilities. Their mobilities do not reach the levels seen in crystalline organics but they circumvent all of t...

  15. Nonlinear optics of liquid crystalline materials

    International Nuclear Information System (INIS)

    Khoo, Iam Choon

    2009-01-01

    Liquid crystals occupy an important niche in nonlinear optics as a result of their unique physical and optical properties. Besides their broadband birefringence and transparency, abilities to self-assemble into various crystalline phases and to conform to various flexible forms and shapes, liquid crystals are compatible with almost all other optoelectronic materials and technology platforms. In both isotropic and ordered phases, liquid crystals possess extraordinarily large optical nonlinearities that stretch over multiple time scales. To date, almost all conceivable nonlinear optical phenomena have been observed in a very broad spectrum spanning the entire visible to infrared and beyond. In this review, we present a self-contained complete discussion of the optical nonlinearities of liquid crystals, and a thorough review of a wide range of nonlinear optical processes and phenomena enabled by these unique properties. Starting with a brief historical account of the development of nonlinear optical studies of the mesophases of liquid crystals, we then review various liquid crystalline materials and structures, and their nonlinear optical properties. Emphasis is placed on the nematic phase, which best exemplifies the dual nature of liquid crystals, although frequent references to other phases are also made. We also delve into recent work on novel structures such as photonic crystals, metamaterials and nanostructures and their special characteristics and emergent properties. The mechanisms and complex nonlocal dynamics of optical nonlinearities associated with laser induced director axis reorientation, thermal, density, and order parameter fluctuations, space charge field formation and photorefractivity are critically reviewed as a foundation for the discussions of various nonlinear optical processes detailed in this paper

  16. Liquid crystalline biopolymers: A new arena for liquid crystal research

    International Nuclear Information System (INIS)

    Rizvi, Tasneem Zahra

    2001-07-01

    This paper gives a brief introduction to liquid crystals on the basis of biopolymers and reviews literature on liquid crystalline behaviour of biopolymers both in vitro and in vivo in relation to their implications in the fields of biology, medicine and material science. Knowledge in the field of biological liquid crystals is crucial for understanding complex phenomena at supramolecular level which will give information about processes involved in biological organization and function. The understanding of the interaction of theses crystals with electric, magnetic, optical and thermal fields will uncover mechanisms of near quantum-energy detection capabilities of biosystems

  17. Liquid Crystalline Perylene diimides : Architecture and Charge Carrier Mobilities

    NARCIS (Netherlands)

    Struijk, C.W.; Sieval, A.B.; Dakhorst, J.E.J.; Dijk, van M.; Kimkes, P.; Koehorst, R.B.M.; Donker, H.

    2000-01-01

    The phase behavior of three N-alkyl-substituted perylene diimide derivatives is examined by differential scanning calorimetry and polarized optical microscopy. The occurrence of multiple phase transitions indicates several crystalline and several liquid crystalline phases. X-ray diffraction

  18. Effect of doxorubicin on the order and dynamics of the acyl chains of anionic and zwitterionic phospholipids in liquid-crystalline mixed model membranes

    NARCIS (Netherlands)

    Wolf, de F.A.; Nicolaij, K.; Kruijff, de B.

    1992-01-01

    We investigated the effect of the antineoplastic drug doxorubicin on the order of the acyl chains in liquid-crystalline mixed bilayers consisting of dioleoylphosphatidylserine (DOPS) or -phosphatidic acid (DOPA), and dioleoylphosphatidylcholine (DOPC) or - hosphatidylethanolamine (DOPE). Previous

  19. Structural Analysis of Aromatic Liquid Crystalline Polyesters

    Directory of Open Access Journals (Sweden)

    Arpad Somogyi

    2011-01-01

    Full Text Available Laboratory preparations of liquid crystalline prepolymers, distillates accompanying prepolymers, final polymers, and sublimates accompanying final polymers were examined. NaOD/D2O depolymerization of prepolymers and polymers back to monomers with integration of the 1H NMR spectra showed up to 6% excess of carboxyls over phenol groups, caused partly by loss of the low-boiling comonomer hydroquinone through distillation during prepolymerization and leaving anhydride units in the polymer chain. ESI− MS and MS/MS of hexafluoroisopropanol extracts of the prepolymer detected small molecules including some containing anhydride groups; ESI+ MS showed the presence of small cyclic oligomers. 1H NMR (including TOCSY spectra provided more quantitative analyses of these oligomers. The final polymerization increases the length of the polymer chains and sublimes out the small oligomers. Anhydride linkages remaining in the polymer must make LCP’s more susceptible to degradation by nucleophilic reagents such as water, alkalis, and amines.

  20. Liquid crystalline thermosetting polymers as protective coatings for aerospace

    NARCIS (Netherlands)

    Guerriero, G.L.

    2012-01-01

    Environmental regulations are driving the development of new aerospace coating systems, mainly to eliminate chromates and reduce volatile organic compound (VOC) emissions. Among the various potential options for new coating materials, liquid crystalline polymers (LCPs) are attractive due to their

  1. Bicontinuous cubic liquid crystalline nanoparticles for oral delivery of Doxorubicin

    DEFF Research Database (Denmark)

    Swarnakar, Nitin K; Thanki, Kaushik; Jain, Sanyog

    2014-01-01

    PURPOSE: The present study explores the potential of bicontinous cubic liquid crystalline nanoparticles (LCNPs) for improving therapeutic potential of doxorubicin. METHODS: Phytantriol based Dox-LCNPs were prepared using hydrotrope method, optimized for various formulation components, process...

  2. Liquid crystalline thermosetting polymers as protective coatings for aerospace

    OpenAIRE

    Guerriero, G.L.

    2012-01-01

    Environmental regulations are driving the development of new aerospace coating systems, mainly to eliminate chromates and reduce volatile organic compound (VOC) emissions. Among the various potential options for new coating materials, liquid crystalline polymers (LCPs) are attractive due to their unique combination of mechanical properties and chemical resistance. Their use, however, has been limited mainly due to poor adhesion properties. Thermotropic liquid crystalline thermosets displayed ...

  3. Solution processed nanogap organic diodes based on liquid crystalline materials

    Science.gov (United States)

    Wang, Yi-Fei; Iino, Hiroaki; Hanna, Jun-ichi

    2017-09-01

    Co-planar nanogap organic diodes were fabricated with smectic liquid crystalline materials of the benzothienobenzothiophene (BTBT) derivative by a spin-coating technique. A high rectification ratio of the order of 106 at ±3 V was achieved when a liquid crystalline material of 2,7-didecyl benzothieno[3,2-b][1]benzothiophene (10-BTBT-10) was used in a device configuration of Al/10-BTBT-10/pentafluorobenzenethiol-treated Au on a glass substrate, which was 4 orders higher than that of the device based on non-liquid crystalline materials of 2,7-dibutyl benzothieno[3,2-b][1]benzothiophene (4-BTBT-4) and BTBT. Similar results were also observed when another liquid crystalline material of ω, ω'-dioctylterthiophene (8-TTP-8) and a non-liquid crystalline material of terthiophene (TTP) were used. These improved rectifications can be ascribed to the self-assembly properties and controllable molecular orientation of liquid crystalline materials, which made uniform perpendicular oriented polycrystalline films favorable for superior charge transport in nano-channels.

  4. Liquid crystallinity in flexible and rigid rod polymers

    International Nuclear Information System (INIS)

    Pickett, Galen T.; Schweizer, Kenneth S.

    2000-01-01

    We apply an anisotropic version of the polymer reference interaction site model (PRISM) integral equation description of flexible polymers to analyze athermal liquid crystallinity. The polymers are characterized by a statistical segment length, σ o , and by a physical hard-core thickness, d, that prevents the overlap of monomers on different chains. At small segment densities, ρ, the microscopic length scale d is irrelevant (as it must be in the universal semidilute regime), but becomes important in concentrated solutions and melts. Under the influence of the excluded volume interactions alone, the chains undergo a lyotropic, first-order isotropic-nematic transition at a concentration dependent upon the dimensionless ''aspect ratio,'' σ o /d. The transition becomes weaker as d→0, becoming second order, as has been previously shown. We extend the theory to describe the transition of rigid, thin rods, and discuss the evolution of the anisotropic liquid structure in the ordered phase. (c) 2000 American Institute of Physics

  5. A metastable liquid melted from a crystalline solid under decompression

    Science.gov (United States)

    Lin, Chuanlong; Smith, Jesse S.; Sinogeikin, Stanislav V.; Kono, Yoshio; Park, Changyong; Kenney-Benson, Curtis; Shen, Guoyin

    2017-01-01

    A metastable liquid may exist under supercooling, sustaining the liquid below the melting point such as supercooled water and silicon. It may also exist as a transient state in solid-solid transitions, as demonstrated in recent studies of colloidal particles and glass-forming metallic systems. One important question is whether a crystalline solid may directly melt into a sustainable metastable liquid. By thermal heating, a crystalline solid will always melt into a liquid above the melting point. Here we report that a high-pressure crystalline phase of bismuth can melt into a metastable liquid below the melting line through a decompression process. The decompression-induced metastable liquid can be maintained for hours in static conditions, and transform to crystalline phases when external perturbations, such as heating and cooling, are applied. It occurs in the pressure-temperature region similar to where the supercooled liquid Bi is observed. Akin to supercooled liquid, the pressure-induced metastable liquid may be more ubiquitous than we thought.

  6. Liquid crystallinity driven highly aligned large graphene oxide composites

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Kyung Eun; Oh, Jung Jae; Yun, Taeyeong [Center for Nanomaterials and Chemical Reactions, Institute for Basic Science (IBS), Daejeon 305-701 (Korea, Republic of); Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 305-701 (Korea, Republic of); Kim, Sang Ouk, E-mail: sangouk.kim@kaist.ac.kr [Center for Nanomaterials and Chemical Reactions, Institute for Basic Science (IBS), Daejeon 305-701 (Korea, Republic of); Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 305-701 (Korea, Republic of)

    2015-04-15

    Graphene is an emerging graphitic carbon materials, consisting of sp{sup 2} hybridized two dimensinal honeycomb structure. It has been widely studied to incorporate graphene with polymer to utilize unique property of graphene and reinforce electrical, mechanical and thermal property of polymer. In composite materials, orientation control of graphene significantly influences the property of composite. Until now, a few method has been developed for orientation control of graphene within polymer matrix. Here, we demonstrate facile fabrication of high aligned large graphene oxide (LGO) composites in polydimethylsiloxane (PDMS) matrix exploiting liquid crystallinity. Liquid crystalline aqueous dispersion of LGO is parallel oriented within flat confinement geometry. Freeze-drying of the aligned LGO dispersion and subsequent infiltration with PDMS produce highly aligned LGO/PDMS composites. Owing to the large shape anisotropy of LGO, liquid crystalline alignment occurred at low concentration of 2 mg/ml in aqueous dispersion, which leads to the 0.2 wt% LGO loaded composites. - Graphical abstract: Liquid crystalline LGO aqueous dispersions are spontaneous parallel aligned between geometric confinement for highly aligned LGO/polymer composite fabrication. - Highlights: • A simple fabrication method for highly aligned LGO/PDMS composites is proposed. • LGO aqueous dispersion shows nematic liquid crystalline phase at 0.8 mg/ml. • In nematic phase, LGO flakes are highly aligned by geometric confinement. • Infiltration of PDMS into freeze-dried LGO allows highly aligned LGO/PDMS composites.

  7. Liquid crystalline epoxy nanocomposite material for dental application.

    Science.gov (United States)

    Tai, Yun-Yuan; Hsu, Sheng-Hao; Chen, Rung-Shu; Su, Wei-Fang; Chen, Min-Huey

    2015-01-01

    Novel liquid crystalline epoxy nanocomposites, which exhibit reduced polymerization shrinkage and effectively bond to tooth structures, can be applied in esthetic dentistry, including core and post systems, direct and indirect restorations, and dental brackets. The purposes of this study were to investigate the properties of liquid crystalline epoxy nanocomposites including biocompatibility, microhardness, and frictional forces of bracket-like blocks with different filler contents for further clinical applications. In this study, we evaluated liquid crystalline epoxy nanocomposite materials that exhibited various filler contents, by assessing their cell activity performance using a 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay and their microhardness with or without thermocycling. We also evaluated the frictional force between bracket-like duplicates and commercially available esthetic bracket systems using Instron 5566. The liquid crystalline epoxy nanocomposite materials showed good biocompatibility. The materials having high filler content demonstrated greater microhardness compared with commercially available bracket materials, before and after the thermocycling treatment. Thus, manufacturing processes are important to reduce frictional force experienced by orthodontic brackets. The microhardness of the bracket-like blocks made by our new material is superior to the commercially available brackets, even after thermocycling. Our results indicate that the evaluated liquid crystalline epoxy nanocomposite materials are of an appropriate quality for application in dental core and post systems and in various restorations. By applying technology to refine manufacturing processes, these new materials could also be used to fabricate esthetic brackets for orthodontic treatment. Copyright © 2014. Published by Elsevier B.V.

  8. Reactions and Interactions in Liquid Crystalline Media

    Science.gov (United States)

    1991-10-30

    nematic lyophases of potassium laurate, myristyl tri methylammonium bromide or sodium decylsulfate with 1-decanol and 23 water. A strong retardation of the...crystalline polyacrylate crosslinked elastomers were synthesized. 198c 0 0 96 0 0 0O-(CH12 ) 2 -0O(k 97 Crosslinking, up to 10% of structural units produced...in their isotropic state and they work as the transporting phase for the azo-crown ether molecules. The permeation of K+ from a potassium p

  9. Computer simulation of confined and flexoelectric liquid crystalline systems

    International Nuclear Information System (INIS)

    Barmes, F.

    2003-01-01

    In this Thesis, systems of confined and flexoelectric liquid crystal systems have been studied using molecular computer simulations. The aim of this work was to provide a molecular model of a bistable display cell in which switching is induced through the application of directional electric field pulses. In the first part of this Thesis, the study of confined systems of liquid crystalline particles has been addressed. Computation of the anchoring phase diagrams for three different surface interaction models showed that the hard needle wall and rod-surface potentials induce both planar and homeotropic alignment separated by a bistability region, this being stronger and wider for the rod-surface varant. The results obtained using the rod-sphere surface model, in contrast, showed that tilled surface arrangements can be induced by surface absorption mechanisms. Equivalent studies of hybrid anchored systems showed that a bend director structure can be obtained in a slab with monostable homeotropic anchoring at the top surface and bistable anchoring at the bottom, provided that the slab height is sufficiently large and the top homeotropic anchoring is not too strong. In the second part of the Thesis, the development of models for tapered (pear-shaped) mesogens has been addressed. The first model considered, the truncated Stone expansion model, proved to be unsuccessful in that it did not display liquid crystalline phases. This drawback was then overcome using the alternative parametric hard Gaussian overlap model which was found to display a much richer phase behaviour. With a molecular elongation k = 5, both nematic and interdigitated smectic A 2 phases were obtained. In the final part of this Thesis, the knowledge acquired from the two previous studies was united in an attempt to model a bistable display cell. Switching between the hybrid aligned nematic and vertical states of the cell was successfully performed using pear shaped particles with both dielectric and

  10. Stimuli-responsive liquid crystalline materials

    NARCIS (Netherlands)

    Debije, M.G.; Schenning, A.P.H.J.; Hashmi, Saleem

    2016-01-01

    Stimuli-responsive materials which respond to triggers from the environment by changing their properties are one of the focal points in materials science. For precise functional properties, well-defined hierarchically ordered supramolecular materials are crucial. The self-assembly of liquid crystals

  11. Electrically Reconfigurable Liquid Crystalline Mirrors (Postprint)

    Science.gov (United States)

    2018-04-24

    focus on dynamic reconfiguration of the reflection band gap of polymer-stabilized cholesteric liquid crystals (PSCLCs). Recent research has reported the...public release: distribution unlimited. © 2018 AMERICAN CHEMICAL SOCIETY (STINFO COPY) AIR FORCE RESEARCH LABORATORY MATERIALS AND MANUFACTURING...MONITORING AGENCY ACRONYM(S) Air Force Research Laboratory Materials and Manufacturing Directorate Wright-Patterson Air Force Base, OH

  12. Controlling the morphology of side chain liquid crystalline block copolymer thin films through variations in liquid crystalline content.

    Science.gov (United States)

    Verploegen, Eric; Zhang, Tejia; Jung, Yeon Sik; Ross, Caroline; Hammond, Paula T

    2008-10-01

    In this paper, we describe methods for manipulating the morphology of side-chain liquid crystalline block copolymers through variations in the liquid crystalline content. By systematically controlling the covalent attachment of side chain liquid crystals to a block copolymer (BCP) backbone, the morphology of both the liquid crystalline (LC) mesophase and the phase-segregated BCP microstructures can be precisely manipulated. Increases in LC functionalization lead to stronger preferences for the anchoring of the LC mesophase relative to the substrate and the intermaterial dividing surface. By manipulating the strength of these interactions, the arrangement and ordering of the ultrathin film block copolymer nanostructures can be controlled, yielding a range of morphologies that includes perpendicular and parallel cylinders, as well as both perpendicular and parallel lamellae. Additionally, we demonstrate the utilization of selective etching to create a nanoporous liquid crystalline polymer thin film. The unique control over the orientation and order of the self-assembled morphologies with respect to the substrate will allow for the custom design of thin films for specific nanopatterning applications without manipulation of the surface chemistry or the application of external fields.

  13. Induction of Liquid Crystallinity by Self-Assembled Molecular Boxes

    NARCIS (Netherlands)

    Piermattei, A.; Giesbers, M.; Marcelis, A.T.M.; Mendes, E.; Picken, S.J.; Crego-Calama, M.; Reinhoudt, D.N.

    2006-01-01

    In a hierarchical process, three molecules of a calix[4]arene (blue) and six of barbituric or cyanuric acid (green) assemble into double-rosette boxes, which assemble into columns, which in turn assemble into columnar liquid-crystalline phases (see picture). The resulting mesophases have a

  14. Rotational reorganization of doped cholesteric liquid crystalline films

    NARCIS (Netherlands)

    Eelkema, R.; M. Pollard, M.; Katsonis, N.; Vicario, J.; J. Broer, D.; Feringa, B.L.

    2006-01-01

    In this paper an unprecedented rotational reorganization of cholesteric liquid crystalline films is described. This rotational reorganization results from the conversion of a chiral molecular motor dopant to an isomer with a different helical twisting power, leading to a change in the cholesteric

  15. Thermotropic liquid crystalline polyesters derived from 2-chloro ...

    Indian Academy of Sciences (India)

    NAGESH MANURKAR

    2017-08-24

    Aug 24, 2017 ... extremely useful for various applications including fab- rication of numerous ... In another flask, sodium hydroxide (4.4 g, 0.11 mole) was dissolved in 50 ..... relationships of smectic liquid crystalline polyacrylates as revealed by ...

  16. Investigations on the liquid crystalline phases of cation-induced ...

    Indian Academy of Sciences (India)

    liquid crystalline phases of Li–DNA system could be useful in the production of ... undergo unidirectional ordering (the solution starts to become birefringent under ... was spread over the glass slides with a cover slip and sealed with a neutral ...

  17. Liquid crystalline fiber optic colorimeter for hydrostatic pressure measurement

    Science.gov (United States)

    Wolinski, Tomasz R.; Bajdecki, Waldemar K.; Domanski, Andrzej W.; Karpierz, Miroslaw A.; Konopka, Witold; Nasilowski, T.; Sierakowski, Marek W.; Swillo, Marcin; Dabrowski, Roman S.; Nowinowski-Kruszelnicki, Edward; Wasowski, Janusz

    2001-08-01

    This paper presents results of tests performed on a fiber optic system of liquid crystalline transducer for hydrostatic pressure monitoring based on properties of colorimetry. The system employs pressure-induced deformations occurring in liquid crystalline (LC) cells configured in a homogeneous Frederiks geometry. The sensor is compared of a round LC cell placed inside a specially designed pressure chamber. As a light source we used a typical diode operating at red wavelength and modulated using standard techniques. The pressure transducer was connected to a computer with a specially designed interface built on the bas of advanced ADAM modules. Results indicate that the system offers high response to pressure with reduced temperature sensitivity and, depending on the LC cell used, can be adjusted for monitoring of low hydrostatic pressures up to 6 MPa. These studies have demonstrated the feasibility of fiber optic liquid crystal colorimeter for hydrostatic pressure sensing specially dedicated to pipe- lines, mining instrumentation, and process-control technologies.

  18. Phase behaviour of macromolecular liquid crystalline materials. Computational studies at the molecular level

    International Nuclear Information System (INIS)

    Stimson, Lorna M.

    2003-01-01

    Molecular simulations provide an increasingly useful insight into the static and dynamic characteristics of materials. In this thesis molecular simulations of macro-molecular liquid crystalline materials are reported. The first liquid crystalline material that has been investigated is a side chain liquid crystal polymer (SCLCP). In this study semi-atomistic molecular dynamics simulations have been conducted at a range of temperatures and an aligning potential has been applied to mimic the effect of a magnetic field. In cooling the SCLCP from an isotropic melt, microphase separation was observed yielding a domain structure. The application of a magnetic field to this structure aligns the domains producing a stable smectic mesophase. This is the first study in which mesophases have been observed using an off-lattice model of a SCLCP. The second material that has been investigated is a dendrimer with terminal mesogenic functionalization. Here, a multi-scale approach has been taken with Monte Carlo studies of a single dendrimer molecule in the gas phase at the atomistic level, semi-atomistic molecular dynamics of a single molecule in liquid crystalline solvents and a coarse-grained molecular dynamics study of the dendrimer in the bulk. The coarse-grained model has been developed and parameterized using the results of the atomistic and semi-atomistic work. The single molecule studies showed that the liquid crystalline dendrimer was able to change its structure by conformational changes in the flexible chains that link the mesogenic groups to the core. Structural change was seen under the application of a mean field ordering potential in the gas phase, and in the presence of liquid crystalline solvents. No liquid crystalline phases were observed for the bulk phase studies of the coarse-grained model. However, when the length of the mesogenic units was increased there was some evidence for microphase separation in these systems. (author)

  19. Electric properties of a liquid crystalline methacrylic polymer

    International Nuclear Information System (INIS)

    Gonzalez Henriquez, C.M.; Soto Bustamante, E.A.; Haase, W.

    2009-01-01

    The formation of a liquid crystalline polymer called PM6R8 is reported. The polymers were obtained with different concentration of AIBN as initiator (0.25, 0.50, 1 and 2mg in 5ml solution) and time of reaction (24, 36 and 48 hours). The compounds were characterized by 1 H-NMR, differential thermal analysis (DTA), X-ray diffractometer and pyroelectric measurements. For the polymer a smectic C 2 phase occurs over broad temperature range, which is a possible explanation for the electric signal. The arrangement of the molecules within of the crystalline lattice is related with the kinetic of precipitation. (author)

  20. Molecular reorientations in a substance with liquid-crystalline and plastic-crystalline phases

    International Nuclear Information System (INIS)

    Nguyen, Xuan Phuc.

    1986-05-01

    Results of dielectric relaxation (DR), quasielastic neutron scattering (QNS), far infrared absorption (FIR), proton magnetic resonance (PMR), differential scanning calorimetry (DSC) and preliminary X-ray diffraction measurements on the di-n-pentyloxyazoxybenzene (5.OAOB) are presented. The measurements carried out by all these methods showed that 5.OAOB exhibits a nontypical for liquid-crystalline materials phase diagram. It has two mesophases: a nematic (N) and an ''intermediate'' crystalline phase just below it. A complex interpretation of results obtained is given. All suggestions concerning the character of reorientational motions of the molecule as a whole as well as of its segments in mesomorphic phases are analyzed. From comparison of the DR and QNS studies one can conclude that in the N phase the molecule as a whole performs rotational diffusion around the long axis (τ DR ∼ 100 ps) and at the same time the two moieties perform faster independent reorientations around N - benzene rings bonds withτ QNS ∼ 5 ps. On the basis of various experimental data it is shown that the CrI phase is a plastic-crystalline phase for which the molecule and its segments perform fast stochastic unaxial reorientations. This is the first case where the existence of such a phase in liquid-crystalline materials has been experimentally confirmed. (author)

  1. Synthesis and characterization of thermotropic liquid crystalline ...

    Indian Academy of Sciences (India)

    In the present work, due to the absence of branching in diamine-based mesogen, the structure has—rigidity inversely ... (Model: Spectrum GX and serial number: 69229). Number ..... logical applications, micro-rheological study on fully exfoli-.

  2. Liquid crystalline epoxy nanocomposite material for dental application

    Directory of Open Access Journals (Sweden)

    Yun-Yuan Tai

    2015-01-01

    Conclusion: The microhardness of the bracket-like blocks made by our new material is superior to the commercially available brackets, even after thermocycling. Our results indicate that the evaluated liquid crystalline epoxy nanocomposite materials are of an appropriate quality for application in dental core and post systems and in various restorations. By applying technology to refine manufacturing processes, these new materials could also be used to fabricate esthetic brackets for orthodontic treatment.

  3. Side-chain liquid crystalline polyesters for optical information storage

    DEFF Research Database (Denmark)

    Ramanujam, P.S.; Holme, Christian; Hvilsted, Søren

    1996-01-01

    and holographic storage in one particular polyester are described in detail and polarized Fourier transform infrared spectroscopic data complementing the optical data are presented. Optical and atomic force microscope investigations point to a laser-induced aggregation as responsible for permanent optical storage.......Azobenzene side-chain liquid crystalline polyester structures suitable for permanent optical storage are described. The synthesis and characterization of the polyesters together with differential scanning calorimetry and X-ray investigations are discussed. Optical anisotropic investigations...

  4. Liquid crystalline networks for electroluminescent displays

    International Nuclear Information System (INIS)

    Contoret, A.E.A.

    2001-09-01

    This work presents the first low molar mass organic electroluminescent (EL) material to form a nematic glass and then emit plane-polarised light from the vitrified state on application of an electric field. Photocrosslinkable molecules are also discussed which form insoluble films on illumination with ultra-violet light. This approach combines the ease of deposition of small molecules with the robustness and stability of polymers, allowing simple fabrication of multi-layer EL devices and photo-patterning. A range of conjugated low molar-mass molecules are considered, containing the anthracene, perylene and fluorene cores, with the aims of producing a general recipe for efficient EL, based on ordered, stable nematics at room temperature. Many physical properties are compared and molecular mechanics modeling is used to represent molecular geometries. An acrylate and several diene photo-polymerisable derivatives of the fluorenes undergo photo-crosslinking. Infrared and photoluminescence spectroscopy is used to examine crosslinking in detail and to optimise exposure conditions. The diene shows no significant degradation for an optimal exposure, but requires a high fluence of 100 Jcm -2 to form an insoluble film. A doped photo-alignment layer is used for the first time to obtain polarised El with ratio 11:1 and 80 cdm -2 brightness from the crosslinked diene. The insoluble crosslinked network allows spin coating of an electron transporting over-layer, resulting in increased brightness. Complex impedance spectroscopy and time of flight measurements confirm good material properties with complete depletion of the crosslinkable diene molecule and non-dispersive conduction. Finally, a novel deposition technique, pulsed laser deposition (PLD), is presented, as an alternative to spin coating or vapour deposition. Minimal degradation is observed for optimised deposition conditions and a PLD film is successfully demonstrated in an EL device. (author)

  5. Structural studies of different types of ferroelectric liquid crystalline substances

    Czech Academy of Sciences Publication Activity Database

    Obadović, D.Ž.; Stojanović, M.; Bubnov, Alexej; Éber, N.; Cvetinov, M.; Vajda, A.

    2011-01-01

    Roč. 35, č. 1 (2011), s. 3-13 ISSN 1450-7404 R&D Projects: GA AV ČR IAA100100911; GA AV ČR(CZ) GA202/09/0047; GA ČR(CZ) GAP204/11/0723 Grant - others:RFASI(RU) 02.740.11.5166 Institutional research plan: CEZ:AV0Z10100520 Keywords : ferroelectric liquid crystals * phase transition * structure of liquid crystalline phases * molecular parameters Subject RIV: BM - Solid Matter Physics ; Magnetism

  6. Thermotropic liquid crystalline polyazomethine nanocomposites via in situ interlayer polymerization

    International Nuclear Information System (INIS)

    Min, Ungki; Chang, Jin-Hae

    2011-01-01

    Highlights: → Nanocomposites of polyazomethine with the organoclay C 12 -MMT were synthesized by using the in situ interlayer polymerization method. → The thermal properties of the polyazomethine hybrids increase with the addition of the organoclay up to a critical content and then decrease with further organoclay loading. → Liquid crystalline compositions with 0-9 wt% organoclay have threaded Schlieren nematic textures. - Abstract: Nanocomposites of polyazomethine (PAM) with the organoclay C 12 -MMT were synthesized by using the in situ interlayer polymerization method. The variations with organoclay content of the thermal properties, morphology, and liquid crystalline mesophases of the hybrids were determined for concentrations from 0 to 9 wt% C 12 -MMT. The thermal properties and the morphologies of the PAM nanocomposites were examined by using differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), wide angle X-ray diffractometry (XRD), transmission electron microscopy (TEM), and polarizing optical microscopy (POM). The XRD analysis and TEM micrographs show that the levels of nanosize dispersion can be controlled by varying the C 12 -MMT content. The clay particles are better dispersed in the matrix polymer at low clay contents than at high clay contents. With the exception of the glass transition temperature (T g ), the maximum enhancement in the thermal properties was found to arise at an organoclay content of 1 wt%. Further, the PAM hybrids were shown to exhibit a nematic liquid crystalline phase for organoclay contents in the range 0-9 wt%.

  7. Lattice Boltzmann simulations of liquid crystalline fluids: active gels and blue phases

    OpenAIRE

    Cates, M. E.; Henrich, O.; Marenduzzo, D.; Stratford, K.

    2010-01-01

    Lattice Boltzmann simulations have become a method of choice to solve the hydrodynamic equations of motion of a number of complex fluids. Here we review some recent applications of lattice Boltzmann to study the hydrodynamics of liquid crystalline materials. In particular, we focus on the study of (a) the exotic blue phases of cholesteric liquid crystals, and (b) active gels - a model system for actin plus myosin solutions or bacterial suspensions. In both cases lattice Boltzmann studies have...

  8. Dry Powder Precursors of Cubic Liquid Crystalline Nanoparticles (cubosomes)

    International Nuclear Information System (INIS)

    Spicer, Patrick T.; Small, William B.; Small, William B.; Lynch, Matthew L.; Burns, Janet L.

    2002-01-01

    Cubosomes are dispersed nanostructured particles of cubic phase liquid crystal that have stimulated significant research interest because of their potential for application in controlled-release and drug delivery. Despite the interest, cubosomes can be difficult to fabricate and stabilize with current methods. Most of the current work is limited to liquid phase processes involving high shear dispersion of bulk cubic liquid crystalline material into sub-micron particles, limiting application flexibility. In this work, two types of dry powder cubosome precursors are produced by spray-drying: (1) starch-encapsulated monoolein is produced by spray-drying a dispersion of cubic liquid crystalline particles in an aqueous starch solution and (2) dextran-encapsulated monoolein is produced by spray-drying an emulsion formed by the ethanol-dextran-monoolein-water system. The encapsulants are used to decrease powder cohesion during drying and to act as a soluble colloidal stabilizer upon hydration of the powders. Both powders are shown to form (on average) 0.6 μm colloidally-stable cubosomes upon addition to water. However, the starch powders have a broader particle size distribution than the dextran powders because of the relative ease of spraying emulsions versus dispersions. The developed processes enable the production of nanostructured cubosomes by end-users rather than just specialized researchers and allow tailoring of the surface state of the cubosomes for broader application

  9. Transport of Liquid Phase Organic Solutes in Liquid Crystalline Membranes

    OpenAIRE

    Han, Sangil

    2010-01-01

    Porous cellulose nitrate membranes were impregnated with 8CB and PCH5 LCs (liquid crystals) and separations of solutes dissolved in aqueous phases were performed while monitoring solute concentration via UV-VIS spectrometry. The diffusing organic solutes, which consist of one aromatic ring and various functional groups, were selected to exclude molecular size effects on the diffusion and sorption. We studied the effects on solute transport of solute intra-molecular hydrogen bonding and so...

  10. Quantitative Analysis of Matrine in Liquid Crystalline Nanoparticles by HPLC

    Directory of Open Access Journals (Sweden)

    Xinsheng Peng

    2014-01-01

    Full Text Available A reversed-phase high-performance liquid chromatographic method has been developed to quantitatively determine matrine in liquid crystal nanoparticles. The chromatographic method is carried out using an isocratic system. The mobile phase was composed of methanol-PBS(pH6.8-triethylamine (50 : 50 : 0.1% with a flow rate of 1 mL/min with SPD-20A UV/vis detector and the detection wavelength was at 220 nm. The linearity of matrine is in the range of 1.6 to 200.0 μg/mL. The regression equation is y=10706x-2959 (R2=1.0. The average recovery is 101.7%; RSD=2.22%  (n=9. This method provides a simple and accurate strategy to determine matrine in liquid crystalline nanoparticle.

  11. Polymer and Polymer Gel of Liquid Crystalline Semiconductors

    Institute of Scientific and Technical Information of China (English)

    Teppei Shimakawa; Naoki Yoshimoto; Jun-ichi Hanna

    2004-01-01

    It prepared a polymer and polymer gel of a liquid crystalline (LC) semiconductor having a 2-phenylnaphthalene moiety and studied their charge carrier transport properties by the time-of-flight technique. It is found that polyacrylate having the mesogenic core moiety of 2-phenylnaphtalene (PNP-acrylate) exhibited a comparable mobility of 10-4cm2/Vs in smectic A phase to those in smectic A (SmA) phase of small molecular liquid crystals with the same core moiety, e.g., 6-(4'-octylphenyl)- 2-dodecyloxynaphthalene (8-PNP-O12), and an enhanced mobility up to 10-3cm2/Vs in the LC-glassy phase at room temperature, when mixed with a small amount of 8-PNP-O12. On the other hand, the polymer gel consisting of 20 wt %-hexamethylenediacrylate (HDA)-based cross-linked polymer and 8-PNP-O12 exhibited no degraded mobility when cross-linked at the mesophase. These results indicate that the polymer and polymer composite of liquid crystalline semiconductors provide us with an easy way to realize a quality organic semiconductor thin film for the immediate device applications.

  12. 21 CFR 524.2620 - Liquid crystalline trypsin, Peru balsam, castor oil.

    Science.gov (United States)

    2010-04-01

    ... 21 Food and Drugs 6 2010-04-01 2010-04-01 false Liquid crystalline trypsin, Peru balsam, castor... NEW ANIMAL DRUGS § 524.2620 Liquid crystalline trypsin, Peru balsam, castor oil. (a)(1) Specifications... delivered to the wound site contains 0.12 milligram of crystalline trypsin, 87.0 milligrams of Peru balsam...

  13. Intestinal mucus and juice glycoproteins have a liquid crystalline structure

    International Nuclear Information System (INIS)

    Denisova, E.A.; Lazarev, P.I.; Vazina, A.A.; Zheleznaya, L.A.

    1985-01-01

    X-ray diffraction patterns have been obtained from the following components of canine gastrointestinal tract: (1) native small intestine mucus layer; (2) the precipitate of the flocks formed in the duodenal juice with decreasing pH; (3) concentrated solutions of glycoproteins isolated from the duodenal juice. The X-ray patterns consist of a large number of sharp reflections of spacings between about 100 and 4 A. Some reflections are common for all components studied. All the patterns are interpreted as arising from the glycoprotein molecules ordered into a liquid crystalline structure. (author)

  14. Thermal degradation of polymer systems having liquid crystalline oligoester segment

    Directory of Open Access Journals (Sweden)

    Renato Matroniani

    Full Text Available Abstract Block copolymers and blends comprised by liquid crystalline oligoester and polystyrene were prepared and their thermal stability were characterized by thermogravimetric analysis (TGA. The samples have shown three main decomposition temperatures due to (1 lost of flexible chain and decomposition of mesogenic segment, (2 decomposition of polystyrene and (3 final decomposition of oligoester rigid segment. Both copolymers and polymer blends presented lower thermal stability compared to polystyrene and oligoester. The residual mass after heating at 600 °C in copolymers and polymer blends were lower than those found in the oligoesters. A degradative process of aromatic segments of oligoester induced by decomposition of polystyrene is suggested.

  15. New theories for smectic and nematic liquid crystalline polymers

    International Nuclear Information System (INIS)

    Dowell, F.

    1987-01-01

    A summary of results from new statistical-physics theories for both backbone and side-chain liquid crystalline polymers (LCPs) and for mixtures with LCPs is presented. Thermodynamic and molecular ordering properties (including odd-even effects) have been calculated as a function of pressure, density, temperature, and molecule chemical structures (including degree of polymerization and the following properties of the chemical structures of the repeat units: lengths and shapes, intra-chain rotation energies, dipole moments, site-site polarizabilities and Lennard-Jones potentials, etc.) in nematic and multiple smectic-A LC phases and in the isotropic liquid phase. These theories can also be applied to combined LCPs. Since these theories have no ad hoc or arbitrarily adjustable parameters, these theories have been used to design new LCPs and new solvents and to predict and explain properties

  16. Blending crystalline/liquid crystalline small molecule semiconductors: A strategy towards high performance organic thin film transistors

    Science.gov (United States)

    He, Chao; He, Yaowu; Li, Aiyuan; Zhang, Dongwei; Meng, Hong

    2016-10-01

    Solution processed small molecule polycrystalline thin films often suffer from the problems of inhomogeneity and discontinuity. Here, we describe a strategy to solve these problems through deposition of the active layer from a blended solution of crystalline (2-phenyl[1]benzothieno[3,2-b][1]benzothiophene, Ph-BTBT) and liquid crystalline (2-(4-dodecylphenyl) [1]benzothieno[3,2-b]benzothiophene, C12-Ph-BTBT) small molecule semiconductors with the hot spin-coating method. Organic thin film transistors with average hole mobility approaching 1 cm2/V s, much higher than that of single component devices, have been demonstrated, mainly due to the improved uniformity, continuity, crystallinity, and stronger intermolecular π-π stacking in blend thin films. Our results indicate that the crystalline/liquid crystalline semiconductor blend method is an effective way to enhance the performance of organic transistors.

  17. Liquid-like thermal conduction in intercalated layered crystalline solids

    Science.gov (United States)

    Li, B.; Wang, H.; Kawakita, Y.; Zhang, Q.; Feygenson, M.; Yu, H. L.; Wu, D.; Ohara, K.; Kikuchi, T.; Shibata, K.; Yamada, T.; Ning, X. K.; Chen, Y.; He, J. Q.; Vaknin, D.; Wu, R. Q.; Nakajima, K.; Kanatzidis, M. G.

    2018-03-01

    As a generic property, all substances transfer heat through microscopic collisions of constituent particles1. A solid conducts heat through both transverse and longitudinal acoustic phonons, but a liquid employs only longitudinal vibrations2,3. As a result, a solid is usually thermally more conductive than a liquid. In canonical viewpoints, such a difference also serves as the dynamic signature distinguishing a solid from a liquid. Here, we report liquid-like thermal conduction observed in the crystalline AgCrSe2. The transverse acoustic phonons are completely suppressed by the ultrafast dynamic disorder while the longitudinal acoustic phonons are strongly scattered but survive, and are thus responsible for the intrinsically ultralow thermal conductivity. This scenario is applicable to a wide variety of layered compounds with heavy intercalants in the van der Waals gaps, manifesting a broad implication on suppressing thermal conduction. These microscopic insights might reshape the fundamental understanding on thermal transport properties of matter and open up a general opportunity to optimize performances of thermoelectrics.

  18. Liquid crystalline composites toward organic photovoltaic application (Conference Presentation)

    Science.gov (United States)

    Shimizu, Yo; Sosa-Vargas, Lydia; Shin, Woong; Higuchi, Yumi; Itani, Hiromichi; Kawano, Koki; Dao, Quang Duy; Fujii, Akihiko; Ozaki, Masanori

    2017-02-01

    Liquid crystalline semiconductor is an interesting category of organic electronic materials and also has been extensively studied in terms of "Printed Electronics". For the wider diversity in research toward new applications, one can consider how to use a combination of miscibility and phase separation in liquid crystals. Here we report discotic liquid crystals in making a composite of which structural order is controlled in nano-scale toward photovoltaic applications. Discotic columnar LCs were studied on their resultant molecular order and carrier transport properties. Liquid crystals of phthalocyanine and its analogues which exhibit columnar mesomorphism with high carrier mobility (10-1 cm2/Vs) were examined with making binary phase diagrams and the correlation to carrier transport properties by TOF measurements was discussed. The shape-analogues in chemical structure shows a good miscibility even for the different lattice-type of columnar arrangement and the carrier mobility is mostly decrease except for a case of combination with a metal-free and the metal complex. For the mixtures with non-mesogenic C60 derivatives, one sees a phase-separated structure due to its immiscibility, though the columnar order is remained in a range of component ratio.Especially, in a range of the ratio, it was observed the phase separated C60 derivatives are fused into the matrix of columnar bundles, indicating C60 derivatives could be diffused in columnar arrays in molecular level.

  19. Chirality under confinement - multidimensional constraints in liquid crystalline materials

    NARCIS (Netherlands)

    Sleczkowski, P.B.

    2014-01-01

    The first part of the thesis is devoted to studies of the self-assembled monolayers of discotic liquid crystals by the STM measurements at the liquid/solid interface. For the case of a model H5T molecule the self-assembled monolayers have evidenced both: point and organizational types of chirality,

  20. Liquid-Crystalline Ionic Liquids as Ordered Reaction Media for the Diels-Alder Reaction.

    Science.gov (United States)

    Bruce, Duncan W; Gao, Yanan; Canongia Lopes, José Nuno; Shimizu, Karina; Slattery, John M

    2016-11-02

    Liquid-crystalline ionic liquids (LCILs) are ordered materials that have untapped potential to be used as reaction media for synthetic chemistry. This paper investigates the potential for the ordered structures of LCILs to influence the stereochemical outcome of the Diels-Alder reaction between cyclopentadiene and methyl acrylate. The ratio of endo- to exo-product from this reaction was monitored for a range of ionic liquids (ILs) and LCILs. Comparison of the endo:exo ratios in these reactions as a function of cation, anion and liquid crystallinity of the reaction media, allowed for the effects of liquid crystallinity to be distinguished from anion effects or cation alkyl chain length effects. These data strongly suggest that the proportion of exo-product increases as the reaction media is changed from an isotropic IL to a LCIL. A detailed molecular dynamics (MD) study suggests that this effect is related to different hydrogen bonding interactions between the reaction media and the exo- and endo-transition states in solvents with layered, smectic ordering compared to those that are isotropic. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Active Mesogenic Droplets: Impact of Liquid Crystallinity and Collective Behavior

    Science.gov (United States)

    Bahr, Christian

    Droplets of common mesogenic compounds show a self-propelled motion when immersed in aqueous solutions containing ionic surfactants at concentrations well above the critical micelle concentration. After introducing some general properties of this type of artificial microswimmer, we focus on two topics: the influence of liquid crystallinity on the swimming behavior and the collective behavior of ensembles of a larger number of droplets. The mesogenic properties are not essential for the basic mechanism of self-propulsion, nevertheless they considerably influence the swimming behavior of the droplets. For instance, the shape of the trajectories strongly depends on whether the droplets are in the nematic or isotropic state. The droplet swimmers are also ideally suited for the study of collective behavior: Microfluidics enables the generation of large numbers of identical swimmers and we can tune their buoyancy. We report on the collective behavior in three-dimensional environments. Supported by the Deutsche Forschungsgemeinschaft (SPP 1726 ``Microswimmers'').

  2. Volume phase transitions of cholesteric liquid crystalline gels.

    Science.gov (United States)

    Matsuyama, Akihiko

    2015-05-07

    We present a mean field theory to describe anisotropic deformations of a cholesteric elastomer without solvent molecules and a cholesteric liquid crystalline gel immersed in isotropic solvents at a thermal equilibrium state. Based on the neoclassical rubber theory of nematic elastomers, we derive an elastic energy and a twist distortion energy, which are important to determine the shape of a cholesteric elastomer (or gel). We demonstrate that when the elastic energy dominates in the free energy, the cholesteric elastomer causes a spontaneous compression in the pitch axis and elongates along the director on the plane perpendicular to the pitch axis. Our theory can qualitatively describe the experimental results of a cholesteric elastomer. We also predict the first-order volume phase transitions and anisotropic deformations of a gel at the cholesteric-isotropic phase transition temperature. Depending on a chirality of a gel, we find a prolate or oblate shape of cholesteric gels.

  3. Volume phase transitions of cholesteric liquid crystalline gels

    Energy Technology Data Exchange (ETDEWEB)

    Matsuyama, Akihiko, E-mail: matuyama@bio.kyutech.ac.jp [Department of Bioscience and Bioinformatics, Faculty of Computer Science and Systems Engineering, Kyushu Institute of Technology, Kawazu 680-4, Iizuka, Fukuoka 820-8502 (Japan)

    2015-05-07

    We present a mean field theory to describe anisotropic deformations of a cholesteric elastomer without solvent molecules and a cholesteric liquid crystalline gel immersed in isotropic solvents at a thermal equilibrium state. Based on the neoclassical rubber theory of nematic elastomers, we derive an elastic energy and a twist distortion energy, which are important to determine the shape of a cholesteric elastomer (or gel). We demonstrate that when the elastic energy dominates in the free energy, the cholesteric elastomer causes a spontaneous compression in the pitch axis and elongates along the director on the plane perpendicular to the pitch axis. Our theory can qualitatively describe the experimental results of a cholesteric elastomer. We also predict the first-order volume phase transitions and anisotropic deformations of a gel at the cholesteric-isotropic phase transition temperature. Depending on a chirality of a gel, we find a prolate or oblate shape of cholesteric gels.

  4. Autophobicity and layering behavior of thin liquid-crystalline polymer films.

    NARCIS (Netherlands)

    Wielen, van der M.W.J.; Cohen Stuart, M.A.; Fleer, G.J.

    1998-01-01

    The stability against breaking-up of thin spin-coated films of liquid-crystalline polymers depends on the film thickness and annealing temperature. This study concerns side-chain liquid-crystalline polymers, based on alternating copolymers of maleic anhydride and mesogenic alkenes. The mesogenic

  5. Phosphoric acids as amplifiers of molecular chirality in liquid crystalline media

    NARCIS (Netherlands)

    Eelkema, R; Feringa, BL

    2006-01-01

    A new system for the double amplification of the molecular chirality of simple chiral amines in achiral liquid crystalline media is described. It involves a conformationally flexible phosphoric acid based receptor that by binding to chiral amines induces chirality in the liquid crystalline matrix.

  6. Liquid crystalline solutions of cellulose in phosphoric acid for preparing cellulose yarns

    NARCIS (Netherlands)

    Boerstoel, H.

    2006-01-01

    The presen thesis describes a new process for manufacturing high tenacity and high modulus cellulose yarns. A new direct solvent for cellulose has been discovered, leading to liquid crystalline solutions. This new solvent, superphosphoric acid, rapidly dissolves cellulose. These liquid crystalline

  7. Macroscopic diffusion models for precipitation in crystalline gallium arsenide

    Energy Technology Data Exchange (ETDEWEB)

    Kimmerle, Sven-Joachim Wolfgang

    2009-09-21

    Based on a thermodynamically consistent model for precipitation in gallium arsenide crystals including surface tension and bulk stresses by Dreyer and Duderstadt, we propose two different mathematical models to describe the size evolution of liquid droplets in a crystalline solid. The first model treats the diffusion-controlled regime of interface motion, while the second model is concerned with the interface-controlled regime of interface motion. Our models take care of conservation of mass and substance. These models generalise the well-known Mullins- Sekerka model for Ostwald ripening. We concentrate on arsenic-rich liquid spherical droplets in a gallium arsenide crystal. Droplets can shrink or grow with time but the centres of droplets remain fixed. The liquid is assumed to be homogeneous in space. Due to different scales for typical distances between droplets and typical radii of liquid droplets we can derive formally so-called mean field models. For a model in the diffusion-controlled regime we prove this limit by homogenisation techniques under plausible assumptions. These mean field models generalise the Lifshitz-Slyozov-Wagner model, which can be derived from the Mullins-Sekerka model rigorously, and is well understood. Mean field models capture the main properties of our system and are well adapted for numerics and further analysis. We determine possible equilibria and discuss their stability. Numerical evidence suggests in which case which one of the two regimes might be appropriate to the experimental situation. (orig.)

  8. Drug Release and Skin Permeation from Lipid Liquid Crystalline Phases

    Science.gov (United States)

    Costa-Balogh, F. O.; Sparr, E.; Sousa, J. J. S.; Pais, A. A. C. C.

    We have studied drug release and skin permeation from several different liquid crystalline lipid formulations that may be used to control the respective release rates. We have studied the release and permeation through human skin of a water-soluble and amphiphilic drug, propranolol hydrochloride, from several formulations prepared with monoolein and phytantriol as permeation enhancers and controlled release excipients. Diolein and cineol were added to selected formulations. We observed that viscosity decreases with drug load, wich is compatible with the occurrence of phase changes. Diolein stabilizes the bicontinuous cubic phases leading to an increase in viscosity and sustained release of the drug. The slowest release was found for the cubic phases with higher viscosity. Studies on skin permeation showed that these latter formulations also presented lower permeability than the less viscous monoolein lamellar phases. Formulations containing cineol originated higher permeability with higher enhancement ratios. Thus, the various formulations are adapted to different circumstances and delivery routes. While a slow release is usually desired for drug sustained delivery, the transdermal route may require a faster release. Lamellar phases, which are less viscous, are more adapted to transdermal applications. Thus, systems involving lamellar phases of monoolein and cineol are good candidates to be used as skin permeation enhancers for propranolol hydrochloride.

  9. Effects of alkaline or liquid-ammonia treatment on crystalline cellulose: changes in crystalline structure and effects on enzymatic digestibility

    Directory of Open Access Journals (Sweden)

    Himmel Michael E

    2011-10-01

    Full Text Available Abstract Background In converting biomass to bioethanol, pretreatment is a key step intended to render cellulose more amenable and accessible to cellulase enzymes and thus increase glucose yields. In this study, four cellulose samples with different degrees of polymerization and crystallinity indexes were subjected to aqueous sodium hydroxide and anhydrous liquid ammonia treatments. The effects of the treatments on cellulose crystalline structure were studied, in addition to the effects on the digestibility of the celluloses by a cellulase complex. Results From X-ray diffractograms and nuclear magnetic resonance spectra, it was revealed that treatment with liquid ammonia produced the cellulose IIII allomorph; however, crystallinity depended on treatment conditions. Treatment at a low temperature (25°C resulted in a less crystalline product, whereas treatment at elevated temperatures (130°C or 140°C gave a more crystalline product. Treatment of cellulose I with aqueous sodium hydroxide (16.5 percent by weight resulted in formation of cellulose II, but also produced a much less crystalline cellulose. The relative digestibilities of the different cellulose allomorphs were tested by exposing the treated and untreated cellulose samples to a commercial enzyme mixture (Genencor-Danisco; GC 220. The digestibility results showed that the starting cellulose I samples were the least digestible (except for corn stover cellulose, which had a high amorphous content. Treatment with sodium hydroxide produced the most digestible cellulose, followed by treatment with liquid ammonia at a low temperature. Factor analysis indicated that initial rates of digestion (up to 24 hours were most strongly correlated with amorphous content. Correlation of allomorph type with digestibility was weak, but was strongest with cellulose conversion at later times. The cellulose IIII samples produced at higher temperatures had comparable crystallinities to the initial cellulose I

  10. Mean-field theory of photoinduced molecular reorientation in azobenzene liquid crystalline side-chain polymers

    DEFF Research Database (Denmark)

    Pedersen, T.G.; Johansen, P.M.

    1997-01-01

    . The theory provides an explanation for the high long-term stability of the photoinduced anisotropy as well as a theoretical prediction of the temporal behavior of photoinduced birefringence. The theoretical results agree favorably with measurements in the entire range of writing intensities used......A novel mean-field theory of photoinduced reorientation and optical anisotropy in liquid crystalline side-chain polymers is presented and compared with experiments, The reorientation mechanism is based on photoinduced trans cis isomerization and a multidomain model of the material is introduced...

  11. Self-assembly of azobenzene based side-chain liquid crystalline ...

    Indian Academy of Sciences (India)

    The polymeric complexes acquitted as undivided liquid crystalline properties ... India) methanol and other solvents were purified by .... mixture was warmed to room temperature and stirred ... Polymer is soluble in DMF, CHCl3, CH2Cl2 and.

  12. Functionalized Nanoporous Polymer Membranes with Well-Defined Pore Architectures via Lyotropic Liquid-Crystalline Monomers

    National Research Council Canada - National Science Library

    Gin, Douglas

    1997-01-01

    .... Two lyotropic liquid-crystalline monomer platforms have been synthesized. The interchannel separations in the polymerizable materials can be varied in the 30-40 A range by the choice of counterion on the ionic headgroup of the monomers...

  13. Synthesis and characterization of novel side-chain liquid crystalline polycarbonates, 4 - Synthesis of side-chain liquid crystalline polycarbonates with mesogenic groups having tails of different lengths

    NARCIS (Netherlands)

    Jansen, J.C.; Addink, R.; Nijenhuis, K.T.; Mijs, W.J.

    1999-01-01

    Side-chain liquid crystalline polycarbonates with alkoxyphenylbenzoate side groups, having a short spacer and tails ranging from 1 to 8 C-atoms, were synthesized. The polymers were prepared by an organo-zinc catalysed copolymerization of carbon dioxide and mesogenic 4-alkoxyphenyl

  14. Liquid Crystalline Thermosets from Ester, Ester-imide, and Ester-amide Oligomers

    Science.gov (United States)

    Dingemans, Theodorus J. (Inventor); Weiser, Erik S. (Inventor); St. Clair, Terry L. (Inventor)

    2009-01-01

    Main chain thermotropic liquid crystal esters, ester-imides, and ester-amides were prepared from AA, BB, and AB type monomeric materials and end-capped with phenylacetylene, phenylmaleimide, or nadimide reactive end-groups. The end-capped liquid crystal oligomers are thermotropic and have, preferably, molecular weights in the range of approximately 1000-15,000 grams per mole. The end-capped liquid crystaloligomers have broad liquid crystalline melting ranges and exhibit high melt stability and very low melt viscosities at accessible temperatures. The end-capped liquid crystal oli-gomers are stable forup to an hour in the melt phase. They are highly processable by a variety of melt process shape forming and blending techniques. Once processed and shaped, the end-capped liquid crystal oigomers were heated to further polymerize and form liquid crystalline thermosets (LCT). The fully cured products are rubbers above their glass transition temperatures.

  15. Demixing by a Nematic Mean Field: Coarse-Grained Simulations of Liquid Crystalline Polymers

    Energy Technology Data Exchange (ETDEWEB)

    Ramírez-Hernández, Abelardo; Hur, Su-Mi; Armas-Pérez, Julio; Cruz, Monica; de Pablo, Juan

    2017-03-01

    Liquid crystalline polymers exhibit a particular richness of behaviors that stems from their rigidity and their macromolecular nature. On the one hand, the orientational interaction between liquid-crystalline motifs promotes their alignment, thereby leading to the emergence of nematic phases. On the other hand, the large number of configurations associated with polymer chains favors formation of isotropic phases, with chain stiffness becoming the factor that tips the balance. In this work, a soft coarse-grained model is introduced to explore the interplay of chain stiffness, molecular weight and orientational coupling, and their role on the isotropic-nematic transition in homopolymer melts. We also study the structure of polymer mixtures composed of stiff and flexible polymeric molecules. We consider the effects of blend composition, persistence length, molecular weight and orientational coupling strength on the melt structure at the nano-and mesoscopic levels. Conditions are found where the systems separate into two phases, one isotropic and the other nematic. We confirm the existence of non-equilibrium states that exhibit sought-after percolating nematic domains, which are of interest for applications in organic photovoltaic and electronic devices.

  16. Lyotropic liquid crystalline phase behaviour in amphiphile-protic ionic liquid systems.

    Science.gov (United States)

    Chen, Zhengfei; Greaves, Tamar L; Fong, Celesta; Caruso, Rachel A; Drummond, Calum J

    2012-03-21

    Approximate partial phase diagrams for nine amphiphile-protic ionic liquid (PIL) systems have been determined by synchrotron source small angle X-ray scattering, differential scanning calorimetry and cross polarised optical microscopy. The binary phase diagrams of some common cationic (hexadecyltrimethyl ammonium chloride, CTAC, and hexadecylpyridinium bromide, HDPB) and nonionic (polyoxyethylene (10) oleyl ether, Brij 97, and Pluronic block copolymer, P123) amphiphiles with the PILs, ethylammonium nitrate (EAN), ethanolammonium nitrate (EOAN) and diethanolammonium formate (DEOAF), have been studied. The phase diagrams were constructed for concentrations from 10 wt% to 80 wt% amphiphile, in the temperature range 25 °C to >100 °C. Lyotropic liquid crystalline phases (hexagonal, cubic and lamellar) were formed at high surfactant concentrations (typically >50 wt%), whereas at thermal stability of the phases formed by these surfactants persisted to temperatures above 100 °C. The phase behaviour of amphiphile-PIL systems was interpreted by considering the PIL cohesive energy, liquid nanoscale order, polarity and ionicity. For comparison the phase behaviour of the four amphiphiles was also studied in water.

  17. Cross-Linked Liquid Crystalline Systems From Rigid Polymer Networks to Elastomers

    CERN Document Server

    Broer, Dirk

    2011-01-01

    With rapidly expanding interest in liquid crystalline polymers and elastomers among the liquid crystal community, researchers are currently exploring the wide range of possible application areas for these unique materials, including optical elements on displays, tunable lasers, strain gauges, micro-structures, and artificial muscles. Written by respected scientists from academia and industry around the world, who are not only active in the field but also well-known in more traditional areas of research, "Cross-Linked Liquid Crystalline Systems: From Rigid Polymer Networks to Elastomers&qu

  18. Interest of neutron scattering for the investigation of liquid-crystalline polymers

    International Nuclear Information System (INIS)

    Noirez, L.

    1994-01-01

    Small-angle Neutron scattering is the unique method which allows the determination of polymer conformation in the bulk state. This method has been applied to several kinds of liquid crystalline polymers. Results concerning side-chain liquid-crystal polymer, main-chain liquid-crystal polymer and combined liquid-crystal polymers, are reported. It is shown that the polymer conformation is largely dependent on the insertion site of the liquid crystal molecule and of the structure of the meso-phase. (author). 11 refs

  19. Elastic properties of crystalline and liquid gallium at high pressures

    Science.gov (United States)

    Lyapin, A. G.; Gromnitskaya, E. L.; Yagafarov, O. F.; Stal'Gorova, O. V.; Brazhkin, V. V.

    2008-11-01

    The elastic properties of gallium, such as the bulk modulus B, the shear modulus G, and the Poisson’s ratio σ, are investigated and the relative change in the volume is determined in the stability regions of the Ga I, Ga II, and liquid phases at pressures of up to 1.7 GPa. The observed lines of the Ga I-Ga II phase transition and the melting curves of the Ga I and Ga II phases are in good agreement with the known phase diagram of gallium; in this case, the coordinates of the Ga I-Ga II-melt triple point are determined to be 1.24 ± 0.40 GPa and 277 ± 2 K. It is shown that the Ga I-Ga II phase transition is accompanied by a considerable decrease in the moduli B (by 30%) and G (by 55%) and an increase in the density by 5.7%. The Poisson’s ratio exhibits a jump from typically covalent values of approximately 0.22-0.25 to values of approximately 0.32-0.33, which are characteristic of metals. The observed behavior of the elastic characteristics is described in the framework of the model of the phase transition from a “quasi-molecular” (partially covalent) metal state to a “normal” metal state. An increase in the Poisson’s ratio in the Ga I phase from 0.22 to 0.25 with an increase in the pressure can be interpreted as a decrease in the degree of covalence, i.e., the degree of spatial anisotropy of the electron density along the bonds, whereas the large value of the pressure derivative of the bulk modulus (equal to approximately 8) observed up to the transition to the Ga II phase or the melt is associated not only with the quasicovalent nature of the Ga I phase but also with the structural features. In view of the presence of seven neighbors for each gallium atom in the Ga I phase, the gallium lattice can be treated as a structure intermediate between typical open-packed and close-packed structures. Premelting effects, such as a flattening of the isothermal dependence of the shear modulus G( p) with increasing pressure and an increase in the slope of the

  20. Elastic properties of crystalline and liquid gallium at high pressures

    International Nuclear Information System (INIS)

    Lyapin, A. G.; Gromnitskaya, E. L.; Yagafarov, O. F.; Stal'gorova, O. V.; Brazhkin, V. V.

    2008-01-01

    The elastic properties of gallium, such as the bulk modulus B, the shear modulus G, and the Poisson's ratio σ, are investigated and the relative change in the volume is determined in the stability regions of the Ga I, Ga II, and liquid phases at pressures of up to 1.7 GPa. The observed lines of the Ga I-Ga II phase transition and the melting curves of the Ga I and Ga II phases are in good agreement with the known phase diagram of gallium; in this case, the coordinates of the Ga I-Ga II-melt triple point are determined to be 1.24 ± 0.40 GPa and 277 ± 2 K. It is shown that the Ga I-Ga II phase transition is accompanied by a considerable decrease in the moduli B (by 30%) and G (by 55%) and an increase in the density by 5.7%. The Poisson's ratio exhibits a jump from typically covalent values of approximately 0.22-0.25 to values of approximately 0.32-0.33, which are characteristic of metals. The observed behavior of the elastic characteristics is described in the framework of the model of the phase transition from a 'quasi-molecular' (partially covalent) metal state to a 'normal' metal state. An increase in the Poisson's ratio in the Ga I phase from 0.22 to 0.25 with an increase in the pressure can be interpreted as a decrease in the degree of covalence, i.e., the degree of spatial anisotropy of the electron density along the bonds, whereas the large value of the pressure derivative of the bulk modulus (equal to approximately 8) observed up to the transition to the Ga II phase or the melt is associated not only with the quasicovalent nature of the Ga I phase but also with the structural features. In view of the presence of seven neighbors for each gallium atom in the Ga I phase, the gallium lattice can be treated as a structure intermediate between typical open-packed and close-packed structures. Premelting effects, such as a flattening of the isothermal dependence of the shear modulus G(p) with increasing pressure and an increase in the slope of the isobaric

  1. Dicyanamide Salts that Adopt Smectic, Columnar, or Bicontinuous Cubic Liquid-Crystalline Mesophases.

    Science.gov (United States)

    Park, Geonhui; Goossens, Karel; Shin, Tae Joo; Bielawski, Christopher W

    2018-04-25

    Although dicyanamide (i.e., [N(CN) 2 ] - ) has been commonly used to obtain low-viscosity, halogen-free, room-temperature ionic liquids, liquid-crystalline salts containing such anions have remained virtually unexplored. Here we report a series of amphiphilic dicyanamide salts that, depending on their structures and compositions, adopt smectic, columnar, or bicontinuous cubic thermotropic liquid-crystalline mesophases, even at room temperature in some cases. Their thermal properties were explored by polarized light optical microscopy, differential scanning calorimetry, thermogravimetric analysis (including evolved gas analysis), and variable-temperature synchrotron X-ray diffraction. Comparison of the thermal phase characteristics of these new liquid-crystalline salts featuring "V-shaped" [N(CN) 2 ] - anions with those of structural analogues containing [SCN] - , [BF 4 ] - , [PF 6 ] - , or [CF 3 SO 3 ] - anions indicated that not only the size of the counterion but also its shape should be considered in the development of mesomorphic salts. Collectively, these discoveries may be expected to facilitate the design of thermotropic ionic liquid crystals that form inverted-type bicontinuous cubic and other sophisticated liquid-crystalline phases. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. (Meth)acrylate liquid crystalline polymers for membrane applications

    Czech Academy of Sciences Publication Activity Database

    Rabie, F.; Sedláková, Zdeňka; Sheth, S.; Marand, E.; Martin, S. M.; Poláková, Lenka

    2015-01-01

    Roč. 132, č. 43 (2015), 42694_1-42694_8 ISSN 0021-8995 Institutional support: RVO:61389013 Keywords : copolymers * liquid crystals * membranes Subject RIV: CD - Macromolecular Chemistry Impact factor: 1.866, year: 2015

  3. Frustrated smectic liquid crystalline phases in lactic acid derivatives

    Czech Academy of Sciences Publication Activity Database

    Glogarová, Milada; Novotná, Vladimíra

    2016-01-01

    Roč. 89, č. 7-8 (2016), s. 829-839 ISSN 0141-1594 R&D Projects: GA ČR GA15-02843S Institutional support: RVO:68378271 Keywords : field * liquid crystals * TGB phases Subject RIV: JJ - Other Materials Impact factor: 1.060, year: 2016

  4. Synthesis and Supramolecular Chemistry of Novel Liquid Crystalline Crown Ether-Substituted Phthalocyanines : Toward Molecular Wires and Molecular Ionoelectronics

    NARCIS (Netherlands)

    Nostrum, Cornelus F. van; Picken, Stephen J.; Schouten, Arend-Jan; Nolte, Roeland J.M.

    1995-01-01

    The synthesis of the metal-free and the dihydroxysilicon derivatives of tetrakis[4’,5’-bis(decoxy)benzo-18-crown-6]phthalocyanine is described. The metal-free phthalocyanine is liquid crystalline and exhibits a crystalline phase to mesophase transition at 148 °C. The structures of the crystalline

  5. Electro-optics of novel polymer-liquid crystalline composites

    International Nuclear Information System (INIS)

    Ibragimov, T.D.; Bayramov, G.M.; Imamaliyev, A.R.; Bayramov, G.M.

    2014-01-01

    The polymer network liquid crystals based on the liquid crystals H37 and 5CB with PMVP and PEG have been developed. Mesogene substance HOBA is served for stabilization of obtaining composites. Kinetics of network formation is investigated by methods of polarization microscopy and integrated small-angle scattering. It is shown that gel-like states of the composite H-37+PMVP+HOBA and 5CB+PEG+HOBA are formed at polymer concentration above 7 percent and 9 percent, correspondingly. The basic electro-optic parameters of the obtained composites are determined at room temperature. Experimental results are explained by phase separation of the system, diminution of a working area of electro-optical effects and influence of areas with high polymer concentration on areas with their low concentration

  6. Induction of liquid crystallinity of by self-assembled molecular boxes

    NARCIS (Netherlands)

    Piermattei, A.; Giesbers, Marcel; Marcelis, Antonius T.M.; Mendes, Eduardo; Picken, Stephen J.; Crego Calama, Mercedes; Reinhoudt, David

    2006-01-01

    Jewel-box: In a hierarchical process, three molecules of a calix[4]arene (blue) and six of barbituric or cyanuric acid (green) assemble into double-rosette boxes, which assemble into columns, which in turn assemble into columnar liquid-crystalline phases (see picture). The resulting mesophases have

  7. High diffraction efficiency polarization gratings recorded by biphotonic holography in an azobenzene liquid crystalline polyester

    DEFF Research Database (Denmark)

    Sánchez, C; Alcalá, R; Hvilsted, Søren

    2001-01-01

    High diffraction efficiencies have been achieved with polarization gratings recorded in thin films of an azobenzene side-chain liquid crystalline polyester by means of biphotonic processes. Efficiency values up to 30% have been reached after an induction period of 300 s and subsequent evolution...

  8. Novel biphotonic holographic storage in a side-chain liquid crystalline polyester

    DEFF Research Database (Denmark)

    Ramanujam, P.S.; Hvilsted, S.; Andruzzi, F.

    1993-01-01

    We report novel biphotonic holographic storage of text and gratings on unoriented films of a side-chain liquid crystalline polyester capable of high density storage and complete erasure. The holograms have a typical size of 1 mm. The recording utilizes unusual photochemistry involving azo dye...

  9. Light-induced circular birefringence in cyanoazobenzene side-chain liquid-crystalline polyester films

    DEFF Research Database (Denmark)

    Naydenova, I; Nikolova, L; Ramanujam, P.S.

    1999-01-01

    We report the inducement of large circular birefringence (optical activity) in films of a cyanoazobenzene side-chain liquid-crystalline polyester on illumination with circularly polarized light. The polyester has no chiral groups and is initially isotropic. The induced optical rotation is up to 5...

  10. Effect of Liquid Crystalline Systems Containing Antimicrobial Compounds on Infectious Skin Bacteria.

    Science.gov (United States)

    Souza, Carla; Watanabe, Evandro; Aires, Carolina Patrícia; Lara, Marilisa Guimarães

    2017-08-01

    This study aimed (i) to prepare liquid crystalline systems (LCS) of glyceryl monooleate (GMO) and water containing antibacterial compounds and (ii) to evaluate their potential as drug delivery systems for topical treatment of bacterial infections. Therefore, LCS containing CPC (cetylpyridinium chloride) (LCS/CPC) and PHMB (poly(hexamethylene biguanide) hydrochloride) (LCS/PHMB) were prepared and the liquid crystalline phases were identified by polarizing light microscopy 24 h and 7 days after preparation. The in vitro drug release profile and in vitro antibacterial activity of the systems were assessed using the double layer agar diffusion method against Staphylococcus aureus, methicillin-resistant S. aureus, Staphylococcus epidermidis, Escherichia coli, and Enterococcus faecalis. The interaction between GMO and the drugs was evaluated by a drug absorption study. Stable liquid crystalline systems containing CPC and PHMB were obtained. LCS/PHMB decreased the PHMB release rate and exerted strong antibacterial activity against all the investigated bacteria. In contrast, CPC interacted with GMO so strongly that it became attached to the system; the amount released was not sufficient to exert antibacterial activity. Therefore, the studied liquid crystalline systems were suitable to deliver PHMB, but not CPC. Accordingly, it was demonstrated that GMO interacts with each drug differently, which may interfere in the final efficiency of GMO/water LCS.

  11. Synthesis, characterization and photoinduction of optical anisotropy in liquid crystalline diblock azo-copolymers

    NARCIS (Netherlands)

    Forcen, P.; Oriol, L.; Sanchez, S.; Alcala, R.; Hvilsted, S.; Jankova, K.; Loos, J.

    2007-01-01

    Diblock copolymers with polymethyl methacrylate and side chain liquid crystalline (LC) azopolymethacrylate blocks were synthesized by atom transfer radical polymerization (ATRP). The azobenzene content in these copolymers ranges from 52 to 7 wt %. For an azo content down to 20% they exhibit a LC

  12. Electric-field triggered controlled release of bioactive volatiles from imine-based liquid crystalline phases.

    Science.gov (United States)

    Herrmann, Andreas; Giuseppone, Nicolas; Lehn, Jean-Marie

    2009-01-01

    Application of an electric field to liquid crystalline film forming imines with negative dielectric anisotropy, such as N-(4-methoxybenzylidene)-4-butylaniline (MBBA, 1), results in the expulsion of compounds that do not participate in the formation of the liquid crystalline phase. Furthermore, amines and aromatic aldehydes undergo component exchange with the imine by generating constitutional dynamic libraries. The strength of the electric field and the duration of its application to the liquid crystalline film influence the release rate of the expelled compounds and, at the same time, modulate the equilibration of the dynamic libraries. The controlled release of volatile organic molecules with different chemical functionalities from the film was quantified by dynamic headspace analysis. In all cases, higher headspace concentrations were detected in the presence of an electric field. These results point to the possibility of using imine-based liquid crystalline films to build devices for the controlled release of a broad variety of bioactive volatiles as a direct response to an external electric signal.

  13. Gold nanoparticles in plastic columnar discotic liquid crystalline material

    Energy Technology Data Exchange (ETDEWEB)

    Mishra, Mukesh, E-mail: mukeshphysics927@gmail.com [Center of Material Sciences, Institute of Interdisciplinary Studies, University of Allahabad, Allahabad 211002 (India); Kumar, Sandeep [Raman Research Institute, C.V. Raman Avenue, Sadashivanagar, Bangalore 560080 (India); Dhar, Ravindra, E-mail: dr.ravindra.dhar@gmail.com [Center of Material Sciences, Institute of Interdisciplinary Studies, University of Allahabad, Allahabad 211002 (India)

    2016-05-10

    Highlights: • Dispersion of Gold nanoparticles in a discotic liquid crystal has been studied. • σ{sub i} increases by seven orders of magnitude in the case of 1.2 wt% GNPs composites. • X-ray scattering results revel that a decrement in the core–core separation. • Study suggests that dispersion at low concentrations is uniform. • Band gap has decreased due to dispersion of GNPs in HAT4. - Abstract: We have studied the effect of gold nanoparticles (GNPs) on the thermodynamical, optical and dielectrical parameters of a discotic liquid crystal (DLC) namely hexabutyloxytriphenylene (HAT4). It has been observed that with the increase of GNPs concentration in DLC, composites shows two different regions. In the first regions i.e. low concentrations (<1 wt%), columnar hexagonal-isotropic (Col{sub hp}-I{sub L}) transition temperature and enthalpy (ΔH) decrease rapidly while in the second region i.e. higher concentrations (>1 wt%) Col{sub hp}-I{sub L} transition temperature and ΔH are approximately constant. It has been observed that, in the case of composites having 0.2 and 0.6 wt% of GNPs, conductivity has enhanced but it is poor as compared to the composite having 1.2 wt% of GNPs. For 1.2 wt% of GNPs, conductivity has increased by seven orders of magnitude as compared to the DLC. Optical study suggests that band gap of nanocomposites has decreased due to dispersion of GNPs.

  14. Thermoresponsive Membrane Based on Thermotropic Liquid Crystalline Cholesteryl - (L-lacticacidn System: Study of Its Drug Permeability

    Directory of Open Access Journals (Sweden)

    Massoumeh Bagheri

    2013-01-01

    Full Text Available The rapidly increasing interest in functional materials with reversibly switchable physico- chemical properties has led to significant work on the development of stimuli responsive membranes. Thermotropic liquid crystals with their exceptional properties have potentials for drug-delivery applications. Thermoresponsive liquid-crystal-embedded membranes were investigated for the purpose of developing the drug delivery systems with thermal stimuli response. Drug release occurs at temperatures above the phase transition temperature of thermotropic liquid crystals. Therefore, they can control drug release in response to small temperature changes. In this work, the biocompatible and thermotropic liquid crystalline polymer cholesteryl-(L-lactic acidn ,CLAn (n=30, was synthesized with accurate control of molecular weight via ring opening polymerization method. Polymerization of L-lactide was carried out in the presence of cholesterol as an initiator and catalytic amount of tin (II octoate (Sn(Oct2 at 150°C in 5 h. The number-average degree of polymerization of CLA 30 was obtained from 1H NMR spectroscopy. The phase transition behavior of liquid crystalline CLA30 was established by differential scanning calorimetry and polarizing optical microscopy. The resulting liquid crystalline CLA30 was subsequently utilized to prepare CLA30 -embedded cellulose nitrate membrane by adsorption method. The CLA30-embedded cellulose nitrate membrane was used by an in-vitro drug penetration studies. Acetaminophen was used as a model drug. The permeation study was carried out at different temperatures around glass transition temperature of polymer CLA30 (37, 45 and 40°C, respectively. The results show that the CLA30 -embedded cellulose nitrate membranes exhibit thermo-responsive sensitivity with controlled drug permeation.

  15. Iron Fibers Arrays Prepared by Electrodepositing in Reverse Liquid Crystalline

    Institute of Scientific and Technical Information of China (English)

    ZHAO Suling; LIN Dong; GUAN Jianguo; ZHANG Lianmeng

    2006-01-01

    Ordered iron fiber arrays were electrodeposited on the surface of zinc foils using "FeSO4 solution-sodium caprylate-Decanol" 3-component reverse hexagonal liquid crystal as soft templates. The structure of the soft templates and the synthesized iron fibers were characterized by polarizing microscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy dispersive X-ray microanalysis etc. The experimental results show that the synthesized iron fibers with α crystal phase grew up in the form of fiber clusters of about 200 nm along the direction perpendicular to the cathode surface. Each cluster was composed of several tens of fibers. The fibers had almost the same length of more than 10 μm with a diameter of about 50 nm.

  16. Photo-responsive liquid crystalline epoxy networks with exchangeable disulfide bonds

    Energy Technology Data Exchange (ETDEWEB)

    Li, Yuzhan [Washington State Univ., Pullman, WA (United States); Zhang, Yuehong [Washington State Univ., Pullman, WA (United States); Rios, Orlando [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Keum, Jong K. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Kessler, Michael R. [Washington State Univ., Pullman, WA (United States); North Dakota State Univ., Fargo, ND (United States)

    2017-07-27

    The increasing demand for intelligent materials has driven the development of polymers with a variety of functionalities. However, combining multiple functionalities within one polymer is still challenging because of the difficulties encountered in coordinating different functional building blocks during fabrication. In this work, we demonstrate the fabrication of a multifunctional liquid crystalline epoxy network (LCEN) using the combination of thermotropic liquid crystals, photo-responsive azobenzene molecules, and exchangeable disulfide bonds. In addition to shape memory behavior enabled by the reversible liquid crystalline phase transition and photo-induced bending behavior resulting from the photo-responsive azobenzene molecules, the introduction of dynamic disulfide bonds into the LCEN resulted in a structurally dynamic network, allowing the reshaping, repairing, and recycling of the material.

  17. Biphenyl liquid crystalline epoxy resin as a low-shrinkage resin-based dental restorative nanocomposite.

    Science.gov (United States)

    Hsu, Sheng-Hao; Chen, Rung-Shu; Chang, Yuan-Ling; Chen, Min-Huey; Cheng, Kuo-Chung; Su, Wei-Fang

    2012-11-01

    Low-shrinkage resin-based photocurable liquid crystalline epoxy nanocomposite has been investigated with regard to its application as a dental restoration material. The nanocomposite consists of an organic matrix and an inorganic reinforcing filler. The organic matrix is made of liquid crystalline biphenyl epoxy resin (BP), an epoxy resin consisting of cyclohexylmethyl-3,4-epoxycyclohexanecarboxylate (ECH), the photoinitiator 4-octylphenyl phenyliodonium hexafluoroantimonate and the photosensitizer champhorquinone. The inorganic filler is silica nanoparticles (∼70-100 nm). The nanoparticles were modified by an epoxy silane of γ-glycidoxypropyltrimethoxysilane to be compatible with the organic matrix and to chemically bond with the organic matrix after photo curing. By incorporating the BP liquid crystalline (LC) epoxy resin into conventional ECH epoxy resin, the nanocomposite has improved hardness, flexural modulus, water absorption and coefficient of thermal expansion. Although the incorporation of silica filler may dilute the reinforcing effect of crystalline BP, a high silica filler content (∼42 vol.%) was found to increase the physical and chemical properties of the nanocomposite due to the formation of unique microstructures. The microstructure of nanoparticle embedded layers was observed in the nanocomposite using scanning and transmission electron microscopy. This unique microstructure indicates that the crystalline BP and nanoparticles support each other and result in outstanding mechanical properties. The crystalline BP in the LC epoxy resin-based nanocomposite was partially melted during exothermic photopolymerization, and the resin expanded via an order-to-disorder transition. Thus, the post-gelation shrinkage of the LC epoxy resin-based nanocomposite is greatly reduced, ∼50.6% less than in commercialized methacrylate resin-based composites. This LC epoxy nanocomposite demonstrates good physical and chemical properties and good biocompatibility

  18. Nonionic diethanolamide amphiphiles with isoprenoid-type hydrocarbon chains: thermotropic and lyotropic liquid crystalline phase behaviour

    Energy Technology Data Exchange (ETDEWEB)

    Sagnella, Sharon M.; Conn, Charlotte E.; Krodkiewska, Irena; Drummond, Calum J. (CSIRO/MSE)

    2014-09-24

    The thermotropic and lyotropic liquid crystalline phase behaviour of a series of diethanolamide amphiphiles with isoprenoid-type hydrocarbon chains (geranoyl, H-farnesoyl, and phytanoyl) has been investigated. When neat, both H-farnesoyl and phytanoyl diethanolamide form a smectic liquid crystalline structure at sub-zero temperatures. In addition, all three diethanolamides exhibit a glass transition temperature at around -73 C. Geranoyl diethanolamide forms a lamellar crystalline phase with a lattice parameter of 17.4 {angstrom} following long term storage accompanied by the loss of the glass transition. In the presence of water, H-farnesoyl and phytanoyl diethanolamide form lyotropic liquid crystalline phases, whilst geranoyl diethanolamide forms an L{sub 2} phase. H-farnesoyl diethanolamide forms a fluid lamellar phase (L{sub {alpha}}) at room temperature and up to {approx} 40 C. Phytanoyl diethanolamide displays a rich mesomorphism forming the inverse diamond (Q{sub II}{sup D}) and gyroid (Q{sub II}{sup G}) bicontinuous cubic phases in addition to an L{sub {alpha}} phase.

  19. Injectable biomimetic liquid crystalline scaffolds enhance muscle stem cell transplantation

    Science.gov (United States)

    Sleep, Eduard; McClendon, Mark T.; Preslar, Adam T.; Chen, Charlotte H.; Sangji, M. Hussain; Pérez, Charles M. Rubert; Haynes, Russell D.; Meade, Thomas J.; Blau, Helen M.; Stupp, Samuel I.

    2017-01-01

    Muscle stem cells are a potent cell population dedicated to efficacious skeletal muscle regeneration, but their therapeutic utility is currently limited by mode of delivery. We developed a cell delivery strategy based on a supramolecular liquid crystal formed by peptide amphiphiles (PAs) that encapsulates cells and growth factors within a muscle-like unidirectionally ordered environment of nanofibers. The stiffness of the PA scaffolds, dependent on amino acid sequence, was found to determine the macroscopic degree of cell alignment templated by the nanofibers in vitro. Furthermore, these PA scaffolds support myogenic progenitor cell survival and proliferation and they can be optimized to induce cell differentiation and maturation. We engineered an in vivo delivery system to assemble scaffolds by injection of a PA solution that enabled coalignment of scaffold nanofibers with endogenous myofibers. These scaffolds locally retained growth factors, displayed degradation rates matching the time course of muscle tissue regeneration, and markedly enhanced the engraftment of muscle stem cells in injured and noninjured muscles in mice. PMID:28874575

  20. Formation of crystalline telluridomercurates from ionic liquids near room temperature

    Energy Technology Data Exchange (ETDEWEB)

    Donsbach, Carsten; Dehnen, Stefanie [Fachbereich Chemie und Wissenschaftliches Zentrum fuer Materialwissenschaften, Philipps-Universitaet Marburg, Hans-Meerwein-Strasse 4, 35043, Marburg (Germany)

    2017-01-15

    The ternary telluridomercurate Na{sub 2}[HgTe{sub 2}] (1) was formed by fusion of Na{sub 2}Te and HgTe at 600 C and further treated in the ionic liquid (C{sub 4}C{sub 1}Im)[BF{sub 4}] (C{sub 4}C{sub 1}Im = 1-butyl-3-methylimidazolium) at moderately elevated temperatures (60 C), leading to replacement of the Na{sup +} cations with (C{sub 4}C{sub 1}Im){sup +} and re-arrangement of the inorganic substructure. As a result, we obtained the telluridomercurate (C{sub 4}C{sub 1}Im){sub 2}[HgTe{sub 2}] (2) and the tellurido/ditelluridomercurate (C{sub 4}C{sub 1}Im){sub 2}[Hg{sub 2}Te{sub 4}] (3) besides polytellurides and HgTe as by-products. The heavy atom compositions of the compounds were confirmed by micro X-ray fluorescence spectroscopy (μ-XFS), and their structures were determined by single-crystal diffraction. The cation-exchanged salts were further investigated by UV/Vis spectroscopy, indicating narrow band-gap optical transitions at 2.80 eV (2) and 1.63 eV (3), in agreement with their visible yellow or reddish-black color, respectively. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  1. Screening in crystalline liquids protects energetic carriers in hybrid perovskites

    Science.gov (United States)

    Zhu, Haiming; Miyata, Kiyoshi; Fu, Yongping; Wang, Jue; Joshi, Prakriti; Niesner, Daniel; Williams, Kristopher; Jin, Song; Zhu, Xiaoyang

    Hybrid lead halide perovskites exhibit carrier properties that resemble those of pristine nonpolar semiconductors despite static and dynamic disorder, but how carriers are protected from efficient scattering with charged defects and optical phonons is unknown. Here, we reveal the carrier protection mechanism by comparing three single-crystal lead bromide perovskites: CH3NH3PbBr3, CH(NH2)2PbBr3, and CsPbBr3. We observed hot fluorescence emission from energetic carriers with 102 picosecond lifetimes in CH3NH3PbBr3 or CH(NH,SUB>2)2PbBr3, but not in CsPbBr3. The hot fluorescence is correlated with liquid-like molecular reorientational motions, suggesting that dynamic screening protects energetic carriers via solvation or large polaron formation on time scales competitive with that of ultrafast cooling. Similar protections likely exist for band-edge carriers. The long-lived energetic carriers may enable hot-carrier solar cells with efficiencies exceeding the Shockley-Queisser limit. This work was supported by U.S. Department of Energy Grant ER46980, National Science Foundation, Grant DMR 1420634 (MRSEC), and Department of Energy Award DE-FG02-09ER46664.

  2. Direct Visualisation of the Structural Transformation between the Lyotropic Liquid Crystalline Lamellar and Bicontinuous Cubic Mesophase.

    Science.gov (United States)

    Tran, Nhiem; Zhai, Jiali; Conn, Charlotte E; Mulet, Xavier; Waddington, Lynne J; Drummond, Calum J

    2018-05-29

    The transition between the lyotropic liquid crystalline lamellar and the bicontinuous cubic mesophase drives multiple fundamental cellular processes involving changes in cell membrane topology including endocytosis and membrane budding. While several theoretical models have been proposed to explain this dynamic transformation, experimental validation of these models has been challenging due to the short lived nature of the intermediates present during the phase transition. Herein, we report the direct observation of a lamellar to bicontinuous cubic phase transition in nanoscale dispersions using a combination of cryogenic transmission electron microscopy and static small angle X-ray scattering. The results represent the first experimental confirmation of a theoretical model which proposed that the bicontinuous cubic phase originates from the centre of a lamellar vesicle, then propagates outward via the formation of inter-lamellar attachments and stalks. The observation was possible due to the precise control of the lipid composition to place the dispersion systems at the phase boundary of a lamellar and a cubic phase, allowing for the creation of long-lived structural intermediates. By surveying the nanoparticles using cryogenic transmission electron microscopy, a complete phase transition sequence was established.

  3. Lyotropic liquid crystalline nanoparticles of CoQ10

    DEFF Research Database (Denmark)

    Swarnakar, Nitin K; Thanki, Kaushik; Jain, Sanyog

    2014-01-01

    . The developed formulations were also found to be stable in simulated gastrointestinal fluids for the stipulated period of time. The in vitro drug release studies revealed a bimodal sustained release drug profile with Higuchi type release kinetics as the best fit release model for both the formulations. The best...

  4. Transient molecular orientation and rheology in flow aligning thermotropic liquid crystalline polymers

    International Nuclear Information System (INIS)

    Ugaz, Victor M.; Burghardt, Wesley R.; Zhou, Weijun; Kornfield, Julia A.

    2001-01-01

    Quantitative measurements of molecular orientation and rheology are reported for various transient shear flows of a nematic semiflexible copolyether. Unlike the case of lyotropic liquid crystalline polymers (LCPs), whose structure and rheology in shear are dominated by director tumbling, this material exhibits flow aligning behavior. The observed behavior is quite similar to that seen in a copolyester that we have recently studied [Ugaz and Burghardt (1998)], suggesting that flow aligning dynamics may predominate in main-chain thermotropes that incorporate significant chain flexibility. Since the flow aligning regime has received little attention in previous attempts to model the rheology of textured, polydomain LCPs, we attempt to determine whether available models are capable of predicting the orientation and stress response of this class of LCP. We first examine the predictions of the polydomain Ericksen model, an adaptation of Ericksen's transversely isotropic fluid model which accounts for the polydomain distribution of director orientation while neglecting distortional elasticity. This simple model captures a number of qualitative and quantitative features associated with the evolution of orientation and stress during shear flow inception, but cannot cope with reversing flows. To consider the possible role of distortional elasticity in the re-orientation dynamics upon reversal, we evaluate the mesoscopically averaged domain theory of Larson and Doi [Larson and Doi (1991)], which incorporates a phenomenological description of distortional elastic effects. To date, their approach to account for polydomain structure has only been applied to describe tumbling LCPs. We find that it captures the qualitative transient orientation response to flow reversals, but is less successful in describing the evolution of stresses. This is linked to the decoupling approximation adopted during the model's development. Finally, a modified polydomain Ericksen model is introduced

  5. Homogeneous alignment of liquid crystalline dendrimers confined in a slit-pore. A simulation study.

    Science.gov (United States)

    Workineh, Zerihun G; Vanakaras, Alexandros G

    2016-03-23

    In this work we present results from isobaric-isothermal (NPT) Monte Carlo simulation studies of model liquid crystalline dendrimer (LCDr) systems confined in a slit-pore made of two parallel flat walls. The dendrimers are modelled as a collection of spherical and ellipsoidal particles corresponding to the junction points of the dendritic core and to the mesogenic units respectively. Assuming planar uniform (unidirectional) soft anchoring of the mesogenic units on the substrates we investigate the conformational and alignment properties of the LCDr system at different thermodynamic state points. Tractable coarse grained force fields have been used from our previous work. At low pressures the interior of the pore is almost empty, since almost all LCDrs are anchored to the substrates forming two-dimensional smectic-like structures with the mesogens aligned along the aligning direction of the substrates. As the pressure grows the LCDrs occupy the whole pore. However, even at low temperatures, the smectic organization does not transmit in the interior of the pore and is preserved for distances of 2-3 mesogenic diameters from the walls. For this reason, the global orientational order decreases with increasing pressure (density). In the vicinity (2-3 mesogenic diameters) of the pore walls, mesogenic units preserve the smectic structure whose layers are separated by layers of spherical beads. In this region individual LCDrs possess a rod like shape.

  6. Homogeneous alignment of liquid crystalline dendrimers confined in a slit-pore. A simulation study

    Science.gov (United States)

    Workineh, Zerihun G.; Vanakaras, Alexandros G.

    2016-03-01

    In this work we present results from isobaric-isothermal (NPT) Monte Carlo simulation studies of model liquid crystalline dendrimer (LCDr) systems confined in a slit-pore made of two parallel flat walls. The dendrimers are modelled as a collection of spherical and ellipsoidal particles corresponding to the junction points of the dendritic core and to the mesogenic units respectively. Assuming planar uniform (unidirectional) soft anchoring of the mesogenic units on the substrates we investigate the conformational and alignment properties of the LCDr system at different thermodynamic state points. Tractable coarse grained force fields have been used from our previous work. At low pressures the interior of the pore is almost empty, since almost all LCDrs are anchored to the substrates forming two-dimensional smectic-like structures with the mesogens aligned along the aligning direction of the substrates. As the pressure grows the LCDrs occupy the whole pore. However, even at low temperatures, the smectic organization does not transmit in the interior of the pore and is preserved for distances of 2-3 mesogenic diameters from the walls. For this reason, the global orientational order decreases with increasing pressure (density). In the vicinity (2-3 mesogenic diameters) of the pore walls, mesogenic units preserve the smectic structure whose layers are separated by layers of spherical beads. In this region individual LCDrs possess a rod like shape.

  7. Homogeneous alignment of liquid crystalline dendrimers confined in a slit-pore. A simulation study

    International Nuclear Information System (INIS)

    Workineh, Zerihun G; Vanakaras, Alexandros G

    2016-01-01

    In this work we present results from isobaric-isothermal (NPT) Monte Carlo simulation studies of model liquid crystalline dendrimer (LCDr) systems confined in a slit-pore made of two parallel flat walls. The dendrimers are modelled as a collection of spherical and ellipsoidal particles corresponding to the junction points of the dendritic core and to the mesogenic units respectively. Assuming planar uniform (unidirectional) soft anchoring of the mesogenic units on the substrates we investigate the conformational and alignment properties of the LCDr system at different thermodynamic state points. Tractable coarse grained force fields have been used from our previous work. At low pressures the interior of the pore is almost empty, since almost all LCDrs are anchored to the substrates forming two-dimensional smectic-like structures with the mesogens aligned along the aligning direction of the substrates. As the pressure grows the LCDrs occupy the whole pore. However, even at low temperatures, the smectic organization does not transmit in the interior of the pore and is preserved for distances of 2–3 mesogenic diameters from the walls. For this reason, the global orientational order decreases with increasing pressure (density). In the vicinity (2–3 mesogenic diameters) of the pore walls, mesogenic units preserve the smectic structure whose layers are separated by layers of spherical beads. In this region individual LCDrs possess a rod like shape. (paper)

  8. Liquid crystalline polymer nanocomposites reinforced with in-situ reduced graphene oxide

    Directory of Open Access Journals (Sweden)

    D. Pedrazzoli

    2015-08-01

    Full Text Available In this work liquid-crystalline polymer (LCP nanocomposites reinforced with in-situ reduced graphene oxide are investigated. Graphene oxide (GO was first synthesized by the Hummers method, and the kinetics of its thermal reduction was assessed. GO layers were then homogeneously dispersed in a thermotropic liquid crystalline polymer matrix (Vectran®, and an in-situ thermal reduction of GO into reduced graphene oxide (rGO was performed. Even at low rGO amount, the resulting nanocomposites exhibited an enhancement of both the mechanical properties and the thermal stability. Improvements of the creep stability and of the thermo-mechanical behavior were also observed upon nanofiller incorporation. Furthermore, in-situ thermal reduction of the insulating GO into the more electrically conductive rGO led to an important surface resistivity decrease in the nanofilled samples.

  9. Langmuir-Blodgett films prepared from pre-formed cholestanic liquid-crystalline polymers

    Energy Technology Data Exchange (ETDEWEB)

    Tundo, P.; Hodge, P.; Valli, L.; Davis, F. (Venice Univ. (Italy). Dip. di Scienze Ambientali Lecce Univ. (Italy). Dip. di Scienza dei Materiali Manchester Univ. (United Kingdom). Dep. of Chemistry)

    1992-01-01

    A series of alternating copolymers of maleic anhydride and a-olefins functionalized through different alkyl chains with cholestanic groups were synthetised and derivatives prepared by reactions of the anhydride residues with methanol, water, dimethylamine and morpholine, respectively. The same starting functionalized a-olefins were used to prepare other suitable compounds in order to correlate the features of the liquid-crystalline behaviour of the mesogenic cholestanic group with the stability of the forthcoming polymeric or not polymeric Langmuir-Blodgett (LB) films. For some copolymers surface pressure against area per molecule isotherms are reported. In some multilayer (LB) films, the spacings between the layers were determined by the detection of BRAGG peaks by X-ray diffraction. The (LB) films of these polymers are closed packed, owing to either the polymeric skeleton or liquid-crystalline interaction.

  10. White emission from liquid-crystalline copolymers containing oxadiazole moieties in the side chain

    Science.gov (United States)

    Kawamoto, Masuki; Tsukamoto, Takuji; Kinoshita, Motoi; Ikeda, Tomiki

    2006-09-01

    A liquid-crystalline polymer in the side chain was synthesized through copolymerization of a bipolar carrier-transporting monomer with a liquid-crystalline monomer containing oxadiazole moieties substituted with trifluoromethyl groups. A single-layer light-emitting diode of indium tin oxide (ITO)/copolymer/MgAg emitted white light with a maximum luminous efficiency of 0.1cd/A. The origin of the white emission in the copolymer is the electroplex between bipolar carrier-transporting moieties and strong electron-withdrawing moieties. Furthermore, a simple multilayer device with configuration of ITO/poly(3,4-ethylenedioxythiophene)/poly(styrenesulfonic acid)/copolymer/MgAg device showed white emission with CIE 1931 chromaticity coordinates (x,y): (0.30, 0.33).

  11. Shape-memory effect of nanocomposites based on liquid-crystalline elastomers

    Science.gov (United States)

    Marotta, A.; Lama, G. C.; Gentile, G.; Cerruti, P.; Carfagna, C.; Ambrogi, V.

    2016-05-01

    In this work, nanocomposites based on liquid crystalline (LC) elastomers were prepared and characterized in their shape memory properties. For the synthesis of materials, p-bis(2,3-epoxypropoxy)-α-methylstilbene (DOMS) was used as mesogenic epoxy monomer, sebacic acid (SA) as curing agent and multi-walled carbon nanotubes (MWCNT) and graphene oxide (GO) as fillers. First, an effective compatibilization methodology was set up to improve the interfacial adhesion between the matrix and the carbonaceous nanofillers, thus obtaining homogeneous distribution and dispersion of the nanofillers within the polymer phase. Then, the obtained nanocomposite films were characterized in their morphological and thermal properties. In particular, the effect of the addition of the nanofillers on liquid crystalline behavior, as well as on shape-memory properties of the realized materials was investigated. It was found that both fillers were able to enhance the thermomechanical response of the LC elastomers, making them good candidates as shape memory materials.

  12. Enzymatic biofuel cell based on electrodes modified with lipid liquid-crystalline cubic phases

    Science.gov (United States)

    Nazaruk, Ewa; Smoliński, Sławomir; Swatko-Ossor, Marta; Ginalska, Grażyna; Fiedurek, Jan; Rogalski, Jerzy; Bilewicz, Renata

    Two glassy carbon electrodes modified with enzymes embedded in lyotropic liquid-crystalline cubic phase were used for the biofuel cell construction. The monoolein liquid-crystalline film allowed to avoid separators in the biofuel cell. Glucose and oxygen as fuels, and glucose oxidase and laccase as anode and cathode biocatalysts, respectively were used. The biofuel cell parameters were examined in McIlvaine buffer, pH 7 solution containing 15 mM of glucose and saturated with dioxygen. A series of mediators were tested taking into account their formal potentials, stability in the cubic phase and efficiency of mediation. Most stable was the biofuel cell based on tetrathiafulvalene (TTF) and 2,2‧-azino-bis(3-ethylbenzothiazoline-6-sulfonate) (ABTS) as anode and cathode mediators, respectively. The open-circuit voltage was equal to 450 ± 40 mV. The power densities and current densities were measured for all the systems studied.

  13. Liquid crystalline polymers IX Main chain thermotropic poly (azomethine – ethers containing thiazole moiety linked with polymethylene spacers

    Directory of Open Access Journals (Sweden)

    2007-04-01

    Full Text Available A new homologous series of thermally stable thermotropic liquid crystalline poly(azomethine-ethers based on thiazole moiety were synthesized by solution polycondensation of 4,4`-diformyl-α,ω-diphenoxyalkanes, I–IV or 4,4`-diformyl-2,2`-dimethoxy-α,ω-diphenoxyalkanes V–VIII with the new bis(2-aminothiazole monomer X. A model compound XI was synthesized from X with benzaldehyde and characterized by elemental and spectral analyses. The inherent viscosities of the resulting polymers were in the range 0.43–1.34 dI/g. All the poly(azomethine-ethers were insoluble in common organic solvents but dissolved completely in concentrated H2SO4 and formic acid. The mesomorphic properties of these polymers were studied as a function of the diphenoxyalkane space length. Their thermotropic liquid crystalline properties were examined by DSC and optical polarizing microscopy and demonstrated that the resulting polymers form nematic mesophases over wide temperature ranges. The thermogravimetric analyses of those polymers were evaluated by TGA and DSC measurements and correlated to their structural units. X-ray analysis showed that polymers having some degree of crystallinity in the region 2θ = 5–60°. In addition, the morphological properties of selected examples were tested by scanning electron microscopy.

  14. Hydrodynamics of isotropic and liquid crystalline active polymer solutions.

    Science.gov (United States)

    Ahmadi, Aphrodite; Marchetti, M C; Liverpool, T B

    2006-12-01

    We describe the large-scale collective behavior of solutions of polar biofilaments and stationary and mobile crosslinkers. Both mobile and stationary crosslinkers induce filament alignment promoting either polar or nematic order. In addition, mobile crosslinkers, such as clusters of motor proteins, exchange forces and torques among the filaments and render the homogeneous states unstable via filament bundling. We start from a Smoluchowski equation for rigid filaments in solutions, where pairwise crosslink-mediated interactions among the filaments yield translational and rotational currents. The large-scale properties of the system are described in terms of continuum equations for filament and motor densities, polarization, and alignment tensor obtained by coarse-graining the Smoluchovski equation. The possible homogeneous and inhomogeneous states of the systems are obtained as stable solutions of the dynamical equations and are characterized in terms of experimentally accessible parameters. We make contact with work by other authors and show that our model allows for an estimate of the various parameters in the hydrodynamic equations in terms of physical properties of the crosslinkers.

  15. Modeling of Crystalline Silicotitanate Ion Exchange Columns

    International Nuclear Information System (INIS)

    Walker, D.D.

    1999-01-01

    Non-elutable ion exchange is being considered as a potential replacement for the In-Tank Precipitation process for removing cesium from Savannah River Site (SRS) radioactive waste. Crystalline silicotitanate (CST) particles are the reference ion exchange medium for the process. A major factor in the construction cost of this process is the size of the ion exchange column required to meet product specifications for decontaminated waste. To validate SRS column sizing calculations, SRS subcontracted two reknowned experts in this field to perform similar calculations: Professor R. G. Anthony, Department of Chemical Engineering, Texas A ampersand 038;M University, and Professor S. W. Wang, Department of Chemical Engineering, Purdue University. The appendices of this document contain reports from the two subcontractors. Definition of the design problem came through several meetings and conference calls between the participants and SRS personnel over the past few months. This document summarizes the problem definition and results from the two reports

  16. Development and evaluation of exemestane-loaded lyotropic liquid crystalline gel formulations

    OpenAIRE

    Musa, Muhammad Nuh; David, Sheba Rani; Zulkipli, Ihsan Nazurah; Mahadi, Abdul Hanif; Chakravarthi, Srikumar; Rajabalaya, Rajan

    2017-01-01

    Introduction: The use of liquid crystalline (LC) gel formulations for drug delivery has considerably improved the current delivery methods in terms of bioavailability and efficacy. The purpose of this study was to develop and evaluate LC gel formulations to deliver the anti-cancer drug exemestane through transdermal route. Methods: Two LC gel formulations were prepared by phase separation coacervation method using glyceryl monooleate (GMO), Tween 80 and Pluronic® F127 (F127). The formulations...

  17. Side-chain liquid-crystalline polyesters for optical information storage

    DEFF Research Database (Denmark)

    Hvilsted, Søren; Andruzzi, F.; Ramanujam, P.S.

    1992-01-01

    We report erasable holographic recording with a resolution of at least 2500 lines/mm on unoriented films of side-chain liquid-crystalline polyesters. Recording energies of approximately 1 J/cm2 have been used. We have obtained a diffraction efficiency of approximately 30% with polarization record...... recording of holograms. The holograms can be erased by heating them to approximately 80-degrees-C for approximately 2 min and are available for rerecording....

  18. Studies on the Synthesis,Characterization and Properties of the Reactive Thermotropic Liquid Crystalline Polymer

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    1 Introduction Four species of reactive thermotropic liquid crystalline polymer (LCMC) with different relative molecular weight were synthesized in this work (see scheme 1, n=2, 6, 10, ∞.n means number of repeat structure unit). Their structure, morphology and properties were investigated systemically by differential scanning calorimetry (DSC), Thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FTIR), Wide-angle X-ray diffraction (WAXD), polarizing opticalmicroscopy (POM) and ubb...

  19. Vehicles of inverted hexagonal liquid crystalline lipid phases self-assembled at room temperature

    Czech Academy of Sciences Publication Activity Database

    Angelov, Borislav; Angelova, A.; Garamus, V. M.; Lesieur, S.

    2013-01-01

    Roč. 15, 3/4 (2013), s. 211-215 ISSN 1454-4164 R&D Projects: GA ČR GAP208/10/1600 Institutional support: RVO:61389013 Keywords : liquid crystalline lipid nanoparticles * small angle X-ray scattering * cross-polarised light optical microscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.563, year: 2013 http://joam.inoe.ro/index.php?option=magazine&op=view&idu=3179&catid=76

  20. Liquid crystalline systems for transdermal delivery of celecoxib: in vitro drug release and skin permeation studies.

    Science.gov (United States)

    Estracanholli, Eder André; Praça, Fabíola Silva Garcia; Cintra, Ana Beatriz; Pierre, Maria Bernadete Riemma; Lara, Marilisa Guimarães

    2014-12-01

    Liquid crystalline systems of monoolein/water could be a promising approach for the delivery of celecoxib (CXB) to the skin because these systems can sustain drug release, improve drug penetration into the skin layers and minimize side effects. This study evaluated the potential of these systems for the delivery of CXB into the skin based on in vitro drug release and skin permeation studies. The amount of CXB that permeated into and/or was retained in the skin was assayed using an HPLC method. Polarizing light microscopy studies showed that liquid crystalline systems of monoolein/water were formed in the presence of CXB, without any changes in the mesophases. The liquid crystalline systems decreased drug release when compared to control solution. Drug release was independent of the initial water content of the systems and CXB was released from cubic phase systems, irrespective of the initial water content. The systems released the CXB following zero-order release kinetics. In vitro drug permeation studies showed that cubic phase systems allowed drug permeation and retention in the skin layers. Cubic phase systems of monoolein/water may be promising vehicles for the delivery of CXB in/through the skin because it improved CXB skin permeation compared with the control solution.

  1. From Cellulosic Based Liquid Crystalline Sheared Solutions to 1D and 2D Soft Materials

    Directory of Open Access Journals (Sweden)

    Maria Helena Godinho

    2014-06-01

    Full Text Available Liquid crystalline cellulosic-based solutions described by distinctive properties are at the origin of different kinds of multifunctional materials with unique characteristics. These solutions can form chiral nematic phases at rest, with tuneable photonic behavior, and exhibit a complex behavior associated with the onset of a network of director field defects under shear. Techniques, such as Nuclear Magnetic Resonance (NMR, Rheology coupled with NMR (Rheo-NMR, rheology, optical methods, Magnetic Resonance Imaging (MRI, Wide Angle X-rays Scattering (WAXS, were extensively used to enlighten the liquid crystalline characteristics of these cellulosic solutions. Cellulosic films produced by shear casting and fibers by electrospinning, from these liquid crystalline solutions, have regained wider attention due to recognition of their innovative properties associated to their biocompatibility. Electrospun membranes composed by helical and spiral shape fibers allow the achievement of large surface areas, leading to the improvement of the performance of this kind of systems. The moisture response, light modulated, wettability and the capability of orienting protein and cellulose crystals, opened a wide range of new applications to the shear casted films. Characterization by NMR, X-rays, tensile tests, AFM, and optical methods allowed detailed characterization of those soft cellulosic materials. In this work, special attention will be given to recent developments, including, among others, a moisture driven cellulosic motor and electro-optical devices.

  2. Small Angle Neutron Scattering Studies on Blends of Poly (Styrene-ran-Vinyl Phenol) with Liquid Crystalline Polyurethane

    Science.gov (United States)

    Mehta, Rujul

    2005-03-01

    Molecular composites, composed of uniformly dispersed rigid-rod liquid crystalline polymer (LCP) molecules in a flexible amorphous polymer matrix, have remained hitherto elusive due to a scarcity of miscible systems containing a LCP and an amorphous polymer. The production of such a blend, with an experimentally accessible miscibility window, has become possible by modifying the architecture of the flexible polymer, so as to induce favorable intermolecular hydrogen bonding. Specifically, liquid crystalline polyurethanes (LCPU) are found to be miscible with a copolymer of styrene and vinyl phenol; with optimum hydrogen bonding between the carbonyl groups of the urethane linkages and the hydroxyl groups present in the styrenic matrix. Availability of a truly miscible molecular composite presents a unique opportunity of studying the confirmation of polymer chains containing rigid-rods that are uniformly dispersed in a flexible coil matrix. A system consisting of the LCPU and the deuterated styrenic copolymer containing 20% vinyl phenol is examined by Small Angle Neutron Scattering at the National Center for Neutron Research at Gaithersburg and Technology, and the Institute of Solid State Research (IFF) at Jülich. Scattering curves for neat dPS-VPh did not fit the Debye-Bueche model; indicating complex structure. A two correlation length Debye-Bueche model was considered to accommodate for this nonlinear behavior. This model utilizes four fitting parameters, including two correlation lengths a1 and a2, corresponding to a Debye-Bueche model and Guinier model.

  3. A new series of two-ring-based side chain liquid crystalline polymers: synthesis and mesophase characterization

    CSIR Research Space (South Africa)

    Reddy, GSM

    2013-05-01

    Full Text Available A new series of side chain liquid crystalline polymers containing a core, a butamethylenoxy spacer, ester groups, and terminal alkoxy groups were synthesised and their structures were confirmed. The core was constructed with two phenyl rings...

  4. Understanding changes in cellulose crystalline structure of lignocellulosic biomass during ionic liquid pretreatment by XRD.

    Science.gov (United States)

    Zhang, Jiafu; Wang, Yixun; Zhang, Liye; Zhang, Ruihong; Liu, Guangqing; Cheng, Gang

    2014-01-01

    X-ray diffraction (XRD) was used to understand the interactions of cellulose in lignocellulosic biomass with ionic liquids (ILs). The experiment was designed in such a way that the process of swelling and solubilization of crystalline cellulose in plant cell walls was followed by XRD. Three different feedstocks, switchgrass, corn stover and rice husk, were pretreated using 1-butyl-3-methylimidazolium acetate ([C4mim][OAc]) at temperatures of 50-130°C for 6h. At a 5 wt.% biomass loading, increasing pretreatment temperature led to a drop in biomass crystallinity index (CrI), which was due to swelling of crystalline cellulose. After most of the crystalline cellulose was swollen with IL molecules, a low-order structure was found in the pretreated samples. Upon further increasing temperature, cellulose II structure started to form in the pretreated biomass samples as a result of solubilization of cellulose in [C4mim][OAc] and subsequent regeneration. Copyright © 2013 Elsevier Ltd. All rights reserved.

  5. Comparison of alignment tensors generated for native tRNAVal using magnetic fields and liquid crystalline media

    International Nuclear Information System (INIS)

    Latham, Michael P.; Hanson, Paul; Brown, Darin J.; Pardi, Arthur

    2008-01-01

    Residual dipolar couplings (RDCs) complement standard NOE distance and J-coupling torsion angle data to improve the local and global structure of biomolecules in solution. One powerful application of RDCs is for domain orientation studies, which are especially valuable for structural studies of nucleic acids, where the local structure of a double helix is readily modeled and the orientations of the helical domains can then be determined from RDC data. However, RDCs obtained from only one alignment media generally result in degenerate solutions for the orientation of multiple domains. In protein systems, different alignment media are typically used to eliminate this orientational degeneracy, where the combination of RDCs from two (or more) independent alignment tensors can be used to overcome this degeneracy. It is demonstrated here for native E. coli tRNA Val that many of the commonly used liquid crystalline alignment media result in very similar alignment tensors, which do not eliminate the 4-fold degeneracy for orienting the two helical domains in tRNA. The intrinsic magnetic susceptibility anisotropy (MSA) of the nucleobases in tRNA Val was also used to obtain RDCs for magnetic alignment at 800 and 900 MHz. While these RDCs yield a different alignment tensor, the specific orientation of this tensor combined with the high rhombicity for the tensors in the liquid crystalline media only eliminates two of the four degenerate orientations for tRNA Val . Simulations are used to show that, in optimal cases, the combination of RDCs obtained from liquid crystalline medium and MSA-induced alignment can be used to obtain a unique orientation for the two helical domains in tRNA Val

  6. Highly tilted liquid crystalline materials possessing a direct phase transition from antiferroelectric to isotropic phase

    Energy Technology Data Exchange (ETDEWEB)

    Milewska, K.; Drzewiński, W. [Institute of Chemistry, Military University of Technology, 00-908 Warsaw (Poland); Czerwiński, M., E-mail: mczerwinski@wat.edu.pl [Institute of Chemistry, Military University of Technology, 00-908 Warsaw (Poland); Dąbrowski, R. [Institute of Chemistry, Military University of Technology, 00-908 Warsaw (Poland); Piecek, W. [Institute of Applied Physics, Military University of Technology, 00-908 Warsaw (Poland)

    2016-03-01

    Pure compounds and multicomponent mixtures with a broad temperature range of high tilted liquid crystalline antiferroelectric phase and a direct phase transition from antiferroelectric to isotropic phase, were obtained. X-ray diffraction analysis confirms these kinds of materials form a high tilted anticlinic phase, with a fixed layer spacing and very weak dependency upon temperature, after the transition from the isotropic phase. Due to this, not only pure orthoconic antiferroelectric liquid crystals but also those with a moderate tilt should generate a good dark state. Furthermore, due to the increased potential for forming anticlinic forces, such materials could minimize a commonly observed asymmetry of a rise and fall switching times at a surface stabilized geometry. - Highlights: • The new class of liquid crystalline materials with the direct SmC{sub A}*. • Iso phase transition were obtained. • Materials possess the layer spacing fixed and very weak dependent upon temperature. • Smectic layers without shrinkage are observed. • A good dark state can be generate in SSAFLC.

  7. Modeling of liquid phases

    CERN Document Server

    Soustelle, Michel

    2015-01-01

    This book is part of a set of books which offers advanced students successive characterization tool phases, the study of all types of phase (liquid, gas and solid, pure or multi-component), process engineering, chemical and electrochemical equilibria, and the properties of surfaces and phases of small sizes. Macroscopic and microscopic models are in turn covered with a constant correlation between the two scales. Particular attention has been given to the rigor of mathematical developments. This second volume in the set is devoted to the study of liquid phases.

  8. Implied liquidity : towards stochastic liquidity modeling and liquidity trading

    NARCIS (Netherlands)

    Corcuera, J.M.; Guillaume, F.M.Y.; Madan, D.B.; Schoutens, W.

    2010-01-01

    In this paper we introduce the concept of implied (il)liquidity of vanilla options. Implied liquidity is based on the fundamental theory of conic finance, in which the one-price model is abandoned and replaced by a two-price model giving bid and ask prices for traded assets. The pricing is done by

  9. Probing the Texture of the Calamitic Liquid Crystalline Dimer of 4-(4-Pentenyloxybenzoic Acid

    Directory of Open Access Journals (Sweden)

    Maher A. Qaddoura

    2010-01-01

    Full Text Available The liquid crystalline dimer of 4-(4-pentenyloxybenzoic acid, a member of the n-alkoxybenzoic acid homologous series, was synthesized using potassium carbonate supported on alumina as catalyst. The acid dimer complex exhibited three mesophases; identified as nematic, smectic X1 and smectic X2. Phase transition temperatures and the corresponding enthalpies were recorded using differential scanning calorimetry upon both heating and cooling. The mesophases were identified by detailed texture observations by variable temperature polarized light microscopy. The nematic phase was distinguished by a fluid Schlieren texture and defect points (four and two brushes while the smectic phases were distinguished by rigid marble and mosaic textures, respectively.

  10. Alignment engineering in liquid crystalline elastomers: Free-form microstructures with multiple functionalities

    Energy Technology Data Exchange (ETDEWEB)

    Zeng, Hao; Cerretti, Giacomo; Wiersma, Diederik S., E-mail: camilla.parmeggiani@lens.unifi.it, E-mail: wiersma@lens.unifi.it [European Laboratory for Non Linear Spectroscopy (LENS), University of Florence, via Nello Carrara 1, 50019 Sesto Fiorentino (Italy); Wasylczyk, Piotr [European Laboratory for Non Linear Spectroscopy (LENS), University of Florence, via Nello Carrara 1, 50019 Sesto Fiorentino (Italy); Faculty of Physics, Institute of Experimental Physics, University of Warsaw, ul. Hoza 69, Warszawa 00-681 (Poland); Martella, Daniele [European Laboratory for Non Linear Spectroscopy (LENS), University of Florence, via Nello Carrara 1, 50019 Sesto Fiorentino (Italy); Dipartimento di Chimica “Ugo Schiff,” University of Florence, via della Lastruccia 3-13, 50019 Sesto Fiorentino (Italy); Parmeggiani, Camilla, E-mail: camilla.parmeggiani@lens.unifi.it, E-mail: wiersma@lens.unifi.it [European Laboratory for Non Linear Spectroscopy (LENS), University of Florence, via Nello Carrara 1, 50019 Sesto Fiorentino (Italy); CNR-INO, via Nello Carrara 1, 50019 Sesto Fiorentino (Italy)

    2015-03-16

    We report a method to fabricate polymer microstructures with local control over the molecular orientation. Alignment control is achieved on molecular level in a structure of arbitrary form that can be from 1 to 100 μm in size, by fixing the local boundary conditions with micro-grating patterns. The method makes use of two-photon polymerization (Direct Laser Writing) and is demonstrated specifically in liquid-crystalline elastomers. This concept allows for the realization of free-form polymeric structures with multiple functionalities which are not possible to realize with existing techniques and which can be locally controlled by light in the micrometer scale.

  11. The Distribution of Crystalline Hematite on Mars from the Thermal Emission Spectrometer: Evidence for Liquid Water

    Science.gov (United States)

    Christensen, P. R.; Malin, M.; Morris, D.; Bandfield, J.; Lane, M.; Edgett, K.

    2000-01-01

    Crystalline hematite on Mars has been mapped using the MGS TES. Two major, and several minor areas of significant accumulation are identified. We favor precipitation models involving Fe-rich water, providing direct mineralogic evidence for large-scale water interactions.

  12. Development and evaluation of exemestane-loaded lyotropic liquid crystalline gel formulations.

    Science.gov (United States)

    Musa, Muhammad Nuh; David, Sheba Rani; Zulkipli, Ihsan Nazurah; Mahadi, Abdul Hanif; Chakravarthi, Srikumar; Rajabalaya, Rajan

    2017-01-01

    Introduction: The use of liquid crystalline (LC) gel formulations for drug delivery has considerably improved the current delivery methods in terms of bioavailability and efficacy. The purpose of this study was to develop and evaluate LC gel formulations to deliver the anti-cancer drug exemestane through transdermal route. Methods: Two LC gel formulations were prepared by phase separation coacervation method using glyceryl monooleate (GMO), Tween 80 and Pluronic® F127 (F127). The formulations were characterized with regard to encapsulation efficiency (EE), vesicle size, Fourier transform infrared (FTIR) spectroscopy, surface morphology (using light and fluorescence microscopy), in vitro release, ex vivo permeation, in vitro effectiveness test on MDA-MB231 cancer cell lines and histopathological analysis. Results: Results exhibited that the EE was 85%-92%, vesicle size was 119.9-466.2 nm while morphology showed spherical vesicles after hydration. An FTIR result also revealed that there was no significant shift in peaks corresponding to Exemestane and excipients. LC formulations release the drug from cellulose acetate and Strat-MTM membrane from 15%-88.95%, whereas ex vivo permeation ranges from 37.09-63%. The in vitro effectiveness study indicated that even at low exemestane concentrations (12.5 and 25 μg/mL) the formulations were able to induce cancer cell death, regardless of the surfactant used. Histopathological analysis thinning of the epidermis as the formulations penetrate into the intercellular regions of squamous cells. Conclusion: The results conjectured that exemestane could be incorporated into LC gels for the transdermal delivery system and further preclinical studies such as pharmacokinetic and pharmacodynamic studies will be carried out with suitable animal models.

  13. Evaluation of Microemulsion and Lamellar Liquid Crystalline Systems for Transdermal Zidovudine Delivery.

    Science.gov (United States)

    Carvalho, André Luis Menezes; Silva, José Alexsandro da; Lira, Ana Amélia Moreira; Conceição, Tamara Matos Freire; Nunes, Rogéria de Souza; de Albuquerque Junior, Ricardo Luiz Cavalcanti; Sarmento, Victor Hugo Vitorino; Leal, Leila Bastos; de Santana, Davi Pereira

    2016-07-01

    This study proposed to investigate and to compare colloidal carrier systems containing Zidovudine (3'-azido-3'-deoxythymidine) (AZT) for transdermal administration and optimization of antiretroviral therapy. Microemulsion (ME) and lamellar phase (LP) liquid crystal were obtained and selected from pseudoternary diagrams previously developed. Small-angle X-ray scattering and rheology analysis confirmed the presence of typical ME and liquid crystalline structures with lamellar arrangement, respectively. Both colloidal carrier systems, ME, and LP remained stable, homogeneous, and isotropic after AZT addition. In vitro permeation study (using pig ear skin) showed that the amount of permeated drug was higher for ME compared to the control and LP, obtaining a permeation enhancing effect on the order of approximately 2-fold (p drug permeation without causing apparent skin irritation. On the order hand, LP functioned as a drug reservoir reducing AZT partitioning into the skin. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

  14. Temperature-Responsive Luminescent Solar Concentrators: Tuning Energy Transfer in a Liquid Crystalline Matrix.

    Science.gov (United States)

    Sol, Jeroen A H P; Dehm, Volker; Hecht, Reinhard; Würthner, Frank; Schenning, Albertus P H J; Debije, Michael G

    2018-01-22

    Temperature-responsive luminescent solar concentrators (LSCs) have been fabricated in which the Förster resonance energy transfer (FRET) between a donor-acceptor pair in a liquid crystalline solvent can be tuned. At room temperatures, the perylene bisimide (PBI) acceptor is aggregated and FRET is inactive; while after heating to a temperature above the isotropic phase of the liquid crystal solvent, the acceptor PBI completely dissolves and FRET is activated. This unusual temperature control over FRET was used to design a color-tunable LSC. The device has been shown to be highly stable towards consecutive heating and cooling cycles, making it an appealing device for harvesting otherwise unused solar energy. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  15. Liquid crystalline tactoids: ordered structure, defective coalescence and evolution in confined geometries

    Science.gov (United States)

    Wang, Pei-Xi; MacLachlan, Mark J.

    2017-12-01

    Tactoids are liquid crystalline microdroplets that spontaneously nucleate from isotropic dispersions, and transform into macroscopic anisotropic phases. These intermediate structures have been found in a range of molecular, polymeric and colloidal liquid crystals. Typically only studied by polarized optical microscopy, these ordered but easily deformable microdroplets are now emerging as interesting components for structural investigations and developing new materials. In this review, we highlight the structure, property and transformation of tactoids in different compositions, but especially cellulose nanocrystals. We have selected references that illustrate the diversity and most exciting developments in tactoid research, while capturing the historical development of this field. This article is part of a discussion meeting issue `New horizons for cellulose nanotechnology'.

  16. Liquid crystalline systems containing Vitamin E TPGS for the controlled transdermal nicotine delivery

    Directory of Open Access Journals (Sweden)

    Lívia Neves Borgheti-Cardoso

    Full Text Available ABSTRACT Transdermal nicotine patches have been used in smoking cessation therapy, suggested for the treatment of skin disorders with eosinophilic infiltration and have been found to improve attention performance in patients with Alzheimer's disease and age-associated memory impairment. However, skin irritation with extended patch use is still a problem. The aim of this work was to develop a simple to prepare liquid crystalline system containing vitamin E TPGS that would be able to control nicotine delivery and reduce irritation and sensitization problems. The liquid crystalline phases were macroscopically characterized by visual analysis and examined microscopically under a polarized light microscope. Topical and transdermal delivery of nicotine were investigated in vitro using porcine ear skin mounted on a Franz diffusion cell. Nicotine skin permeation from the developed cubic phase followed zero-order kinetics (r = 0.993 and was significantly enhanced after 12 h when compared to the control formulation (nicotine solution (p < 0.05 (138.86 ± 20.44 and 64.91 ± 4.06 μg/cm2, respectively. Cubic phase was also able to target viable skin layers in comparison to control solution (8.18 ± 1.89 and 2.63 ± 2.51 μg/cm2, respectively. Further studies to evaluate skin sensitization and irritation are now necessary.

  17. Structural aspects of fish skin collagen which forms ordered arrays via liquid crystalline states.

    Science.gov (United States)

    Giraud-Guille, M M; Besseau, L; Chopin, C; Durand, P; Herbage, D

    2000-05-01

    The ability of acid-soluble type I collagen extracts from Soleidae flat fish to form ordered arrays in condensed phases has been compared with data for calf skin collagen. Liquid crystalline assemblies in vitro are optimized by preliminary treatment of the molecular population with ultrasounds. This treatment requires the stability of the fish collagen triple helicity to be controlled by X-ray diffraction and differential scanning calorimetry and the effect of sonication to be evaluated by viscosity measurements and gel electrophoresis. The collagen solution in concentrations of at least 40 mg ml(-1) showed in polarized light microscopy birefringent patterns typical of precholesteric phases indicating long-range order within the fluid collagen phase. Ultrastructural data, obtained after stabilization of the liquid crystalline collagen into a gelated matrix, showed that neutralized acid-soluble fish collagen forms cross-striated fibrils, typical of type I collagen, following sine wave-like undulations in precholesteric domains. These ordered geometries, approximating in vivo situations, give interesting mechanical properties to the material.

  18. Polarized Emission of Wholly Aromatic Bio-Based Copolyesters of a Liquid Crystalline Nature

    Directory of Open Access Journals (Sweden)

    Daisaku Kaneko

    2011-05-01

    Full Text Available A novel thermotropic liquid crystalline polymers poly{3-benzylidene amino-4-hydroxybenzoic acid (3,4-BAHBA-co-trans-4-hydroxycinnamic acid (4HCA: trans-coumaric acid} (Poly(3,4-BAHBA-co-4HCA, was synthesized by the thermal polycondensation of 4HCA and 3,4-BAHBA, which was synthesized by a reaction of 3-amino-4-hydroxybenzoic acid (3,4-AHBA with benzaldehyde. When the 4HCA compositions of Poly(3,4-BAHBA-co-4HCAs were above 55 mol%, the copolymers showed a nematic, liquid crystalline phase. Differential scanning calorimetry (DSC measurements of the copolymers showed a high glass transition temperature of more than 100 °C, sufficient for use in engineering plastics. Furthermore, the copolymers showed photoluminescence in an N-methylpyrrolidone (NMP solution under ultraviolet (UV light with a wavelength of 365 nm. Oriented film of Poly(3,4-BAHBA-co-4HCA with a 4HCA composition of 75 mol% emitted polarized light, which was confirmed by fluorescent spectroscopy equipped with parallel and crossed polarizers.

  19. Collagen films with stabilized liquid crystalline phases and concerns on osteoblast behaviors

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Minjian; Ding, Shan; Min, Xiang; Jiao, Yanpeng, E-mail: tjiaoyp@jnu.edu.cn; Li, Lihua; Li, Hong; Zhou, Changren, E-mail: tcrz9@jnu.edu.cn

    2016-01-01

    To duplicate collagen's in vivo liquid crystalline (LC) phase and investigate the relationship between the morphology of LC collagen and osteoblast behavior, a self-assembly method was introduced for preparing collagen films with a stabilized LC phase. The LC texture and topological structure of the films before and after stabilization were observed with polarizing optical microscopy, scanning electron microscopy (SEM), and atomic force microscopy (AFM). The relationship between the collagen films and osteoblast behavior was studied with the 3-(4,5)-dimethylthiahiazo(-z-y1)-3,5-di-phenytetrazoliumromide method, proliferation index detection, alkaline phosphatase measurements, osteocalcin assay, inverted microscopy, SEM observation, AFM observation, and cytoskeleton fluorescence staining. The results showed that the LC collagen film had continuously twisting orientations in the cholesteric phase with a typical series of arced patterns. The collagen fibers assembled in a well-organized orientation in the LC film. Compared to the non-LC film, the LC collagen film can promote cell proliferation, and increase ALP and osteocalcin expression, revealing a contact guide effect on osteoblasts. - Highlights: • Collagen film with liquid crystalline (LC) phase was observed by POM, SEM and AFM. • The effect of LC collagen film on osteoblasts behaviors was studied in detail. • LC collagen film promoted osteoblast proliferation and osteogenesis activity.

  20. Synergy in lipofection by cationic lipid mixtures: superior activity at the gel-liquid crystalline phase transition.

    Science.gov (United States)

    Koynova, Rumiana; Wang, Li; MacDonald, Robert C

    2007-07-12

    Some mixtures of two cationic lipids including phospholipid compounds (O-ethylphosphatidylcholines) as well as common, commercially available cationic lipids, such as dimethylammonium bromides and trimethylammonium propanes, deliver therapeutic DNA considerably more efficiently than do the separate molecules. In an effort to rationalize this widespread "mixture synergism", we examined the phase behavior of the cationic lipid mixtures and constructed their binary phase diagrams. Among a group of more than 50 formulations, the compositions with maximum delivery activity resided unambiguously in the solid-liquid crystalline two-phase region at physiological temperature. Thus, the transfection efficacy of formulations exhibiting solid-liquid crystalline phase coexistence is more than 5 times higher than that of formulations in the gel (solid) phase and over twice that of liquid crystalline formulations; phase coexistence occurring at physiological temperature thus appears to contribute significantly to mixture synergism. This relationship between delivery activity and physical property can be rationalized on the basis of the known consequences of lipid-phase transitions, namely, the accumulation of defects and increased disorder at solid-liquid crystalline phase boundaries. Packing defects at the borders of coexisting solid and liquid crystalline domains, as well as large local density fluctuations, could be responsible for the enhanced fusogenicity of mixtures. This study leads to the important conclusion that manipulating the composition of the lipid carriers so that their phase transition takes place at physiological temperature can enhance their delivery efficacy.

  1. On the molecular anisotropy of liquid crystalline and flexible polymer systems

    Science.gov (United States)

    van Horn, Brett L.

    The demand for products of ever increasing quality or for novel applications has required increasing attention to or manipulation of the anisotropy of manufactured parts. Oriented plastics are used everywhere from recording film to automotive body parts to monofilament fishing line. Liquid crystals are also used in a wide array of applications including their dominance in the flat panel display industry, color changing temperature sensors, and woven bullet resistant fabrics. Anisotropy can also be detrimental, for instance sometimes leading to poor fracture resistance or low yield stress along specific directions. Controlling and measuring anisotropy of materials has become increasingly important, but doing so is wrought with challenges. Measuring physical properties of isotropic liquids, such as water or most oils can be done in a straightforward fashion. Their viscosities and densities, for example, have unique values under a given set of conditions. With anisotropic fluids, like liquid crystals, the viscosity, for instance, will not only depend upon temperature, concentration, etc. but also upon the direction of observation, degree of anisotropy, source of anisotropy, and so forth. This added degree of complexity complicates our ability to define the state of the material at which the measurements are made and generally necessitates the use of more sophisticated measurement strategies or techniques. This work presents techniques and tools for investigating anisotropy in liquid crystalline and stretched polymeric systems. Included are the use of conoscopy for the determination of birefringence and orientation of nematic liquid crystals and stretched polymers, the shear response of flow aligning nematic liquid crystal monodomains, and the design of a novel linear rheometer that allows for in situ optical or scattering investigations.

  2. Hydrogen Bond Induces Hierarchical Self-Assembly in Liquid-Crystalline Block Copolymers.

    Science.gov (United States)

    Huang, Shuai; Pang, Linlin; Chen, Yuxuan; Zhou, Liming; Fang, Shaoming; Yu, Haifeng

    2018-03-01

    Microphase-separated structures of block copolymers (BCs) with a size of sub-10 nm are usually obtained by hydrogen-bond-induced self-assembly of BCs through doping with small molecules as functional additives. Here, fabrication of hierarchically self-assembled sub-10 nm structures upon microphase separation of amphiphilic liquid-crystalline BCs (LCBCs) at the existence of hydrogen bonds but without any dopants is reported. The newly introduced urethane groups in the side chain of the hydrophobic block of LCBCs interact with the ether groups of the hydrophilic poly(ethylene oxide) (PEO) block, leading to imperfect crystallization of the PEO blocks. Both crystalline and amorphous domains coexist in the separated PEO phase, enabling a lamellar structure to appear inside the PEO nanocylinders. This provides an elegant method to fabricate controllable sub-10 nm microstructures in well-defined polymer systems without the introduction of any dopants. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. High diffraction efficiency polarization gratings recorded by biphotonic holography in an azobenzene liquid crystalline polyester

    International Nuclear Information System (INIS)

    Sanchez, C.; Alcala, R.; Hvilsted, S.; Ramanujam, P. S.

    2001-01-01

    High diffraction efficiencies have been achieved with polarization gratings recorded in thin films of an azobenzene side-chain liquid crystalline polyester by means of biphotonic processes. Efficiency values up to 30% have been reached after an induction period of 300 s and subsequent evolution with the sample in darkness. These values are at least two orders of magnitude higher than those previously reported for biphotonic recording. The gratings can be erased with unpolarized blue light and partial recovery of the diffraction efficiency has been observed after the erasure process when the sample is kept in darkness. Red light illumination of the erased film increases the recovered efficiency value and the recovery rate. [copyright] 2001 American Institute of Physics

  4. Sandwich-cell-type bulk-heterojunction organic solar cells utilizing liquid crystalline phthalocyanine

    Science.gov (United States)

    Nakata, Yuya; Usui, Toshiki; Nishikawa, Yuki; Nekelson, Fabien; Shimizu, Yo; Fujii, Akihiko; Ozaki, Masanori

    2018-03-01

    Sandwich-cell-type bulk-heterojunction organic solar cells utilizing the liquid crystalline phthalocyanine, 1,4,8,11,15,18,22,25-octahexylphthalocyanine (C6PcH2), have been fabricated and their photovoltaic properties have been studied. The short-circuit current (J SC) and power conversion efficiency (PCE) depended on the blend ratio of donor and acceptor molecules, and the maximum performance, such as J SC of 3.4 mA/cm2 and PCE of 0.67%, was demonstrated, when the blend ratio of the acceptor was 10 mol %. The photovoltaic properties were discussed by taking the relationship between the column axis direction of C6PcH2 and the carrier mobility in the active layer into consideration.

  5. LIQUID CRYSTALLINE BEHAVIOR OF HYDROXYPROPYL CELLULOSE ESTERIFIED WITH 4-ALKOXYBENZOIC ACID.

    Directory of Open Access Journals (Sweden)

    Yehia Fahmy

    2010-07-01

    Full Text Available A series of 4- alkyoxybenzoyloxypropyl cellulose (ABPC-n samples was synthesized via the esterification of hydroxypropyl cellulose (HPC with 4-alkoxybenzoic acid bearing different numbers of carbon atoms. The molecular structure of the ABPC-n was confirmed by Fourier transform infrared (FT-IR spectroscopy and 1H NMR spectroscopy. The liquid crystalline (LC phases and transitions behaviors were investigated using differential scanning calorimetry (DSC, polarized light microscopy (PLM, and refractometry. It was found that the glass transition (Tg and clearing (Tc temperatures decrease with increase of the alkoxy chain length. It was observed that the derivatives with an odd number of carbon atoms are non-mesomorphic. This series of ABPC-n polymers exhibit characteristic features of cholesteric LC phases between their glass transition and isotropization temperatures.

  6. Novel side-chain liquid crystalline polyester architecture for reversible optical storage

    DEFF Research Database (Denmark)

    Hvilsted, Søren; Andruzzi, Fulvio; Kulinna, Chrisian

    1995-01-01

    New side-chain liquid crystalline polyesters have been prepared by melt transesterification of diphenyl tetradecanedioate and a series of mesogenic 2-[omega-[4-[(4-cyanophenyl)azo]phenoxyl] alkyl]-1,3-propanediols, where the alkyl spacer is hexa-, octa-, and decamethylene in turn. The polyesters...... have molecular masses in the range 5000-89 000. Solution C-13 NMR spectroscopy has been employed to identify carbons of polyester repeat units and of both types of end groups. Polyester phases and phase transitions have been investigated in detail by polarizing optical microscopy and differential...... scanning calorimetry for the hexamethylene spacer architecture with different molecular masses. Using FTIR polarization spectroscopy, the segmental orientation in unoriented polyester films induced by argon ion laser irradiation has been followed and an irradiation-dependent order parameter...

  7. Azobenzene side-chain liquid crystalline polyesters with outstanding optical storage properties

    DEFF Research Database (Denmark)

    Hvilsted, Søren; Pedersen, M; Holme, NCR

    1998-01-01

    A flexible azobenzene side-chain liquid crystalline (SCLC) polyester architecture employed for reversible optical storage is described. The modular design allows four structural parameters to be individually modified. These parameters: i- the methylene side-chain spacer length, ii- the substituent......,000 are routinely obtained by melt transesterification of the novel diols and selected diacid precursors (parameter iii). Prominent storage features include no prealignment of thin SCLC polyester films prior to the writing process, and sensitivity in a broad laser wavelength window (415-532 nm). Additionally...... sign of fatigue. The non-destructive read out is performed with red light (600-750 nm). Finally, erasing the information can be achieved by heating the polyester film to 80 degrees C or irradiating it briefly with UV-light. In the latter case at least 10,000 write, read and erase cycles are possible...

  8. Nanostructured liquid crystalline particles as an alternative delivery vehicle for plant agrochemicals.

    Science.gov (United States)

    Nadiminti, Pavani P; Dong, Yao D; Sayer, Chad; Hay, Phillip; Rookes, James E; Boyd, Ben J; Cahill, David M

    2013-03-13

    Agrochemical spray formulations applied to plants are often mixed with surfactants that facilitate delivery of the active ingredient. However, surfactants cause phytotoxicity and off-target effects in the environment. We propose the use of nanostructured liquid crystalline particles (NLCP) as an alternative to surfactant-based agrochemical delivery. For this, we have compared the application of commercial surfactants, di (2-ethylhexyl) sulfosuccinate and alkyl dimethyl betaine, with NLCP made from phytantriol, at concentrations of 0.1%, 1% and 5% on the adaxial surface of leaves of four plant species Ttriticum aestivum (wheat), Zea mays (maize), Lupinus angustifolius (lupin), and Arabidopsis thaliana. In comparison with the application of surfactants there was less phytotoxicity on leaves of each species following treatment with NLCP. Following treatment of leaves with NLCP analysis of cuticular wax micromorphology revealed less wax solubilization in the monocot species. The results clearly show that there are advantages in the use of NLCP rather than surfactants for agrochemical delivery.

  9. Synthesis, Characterization and Photoinduction of Optical Anisotropy in Liquid Crystalline Diblock Azo-Copolymers

    DEFF Research Database (Denmark)

    Forcén, P; Oriol, L; Sánchez, C

    2007-01-01

    Diblock copolymers with polymethyl methacrylate and side chain liquid crystalline WC) azopolymethacrylate blocks were synthesized by atom transfer radical polymerization (ATRP). The azobeazene content in these copolymers ranges from 52 to 7 wt %. For an azo conteat dowri to 20% they exhibit a LC...... anisotropy induced in these films by illumination with linearly polarized 488 nm light was studied and the resuits compared with those of the azo homopolymer and of a random copolymer with a similar composition. The formation of azo aggregates inside the azo blocks is strongly reduced in going from...... the homopolymer to the copolymers. Photoinduced azo orientation perpendicular to the 488 nm light polarization was found in aH the polymers. The orientational order parameter is very similar in the homopolymer and in the block copolymers with an azo content down to 20 wt %, while it is much lower in the random...

  10. The influence of intraannular templates on the liquid crystallinity of shape-persistent macrocycles

    Directory of Open Access Journals (Sweden)

    Joscha Vollmeyer

    2014-04-01

    Full Text Available A series of shape-persistent phenylene–ethynylene–naphthylene–butadiynylene macrocycles with different extraannular alkyl groups and intraannular bridges is synthesized by oxidative Glaser-coupling of the appropriate precursors. The intraannular bridges serve in this case as templates that reduce the oligomerization even when the reaction is not performed under pseudo high-dilution conditions. The extraannular as well as the intraannular substituents have a strong influence on the thermal behavior of the compounds. With branched alkyl chains at the periphery, the macrocycles exhibit liquid crystalline (lc phases when the interior is empty or when the length of the alkyl bridge is just right to cross the ring. With a longer alkyl or an oligoethylene oxide bridge no lc phase is observed, most probably because the mesogene is no longer planar.

  11. New theory for competing interactions and microstructures in partially-ordered (liquid-crystalline) phases

    International Nuclear Information System (INIS)

    Dowell, F.

    1987-01-01

    A summary of results from a unique statistical-physics theory to predict and explain competing interactions and resulting microstructures in some partially-ordered [in this case, liquid-crystalline (LC)] phases is presented. The static aspects of both partial orientational and partial positional ordering of the molecules into various microstructures in these phases (including the incommensurate smectic-Ad phase) can be understood in terms of various competing interactions (both entropic and energetic) involved in the packing together of the different molecular sub-units at given pressures and temperatures. These microstructures are predicted and explained (using no ad hoc or arbitrarily adjustable parameter) as a function of molecule chemical structure [including lengths and shapes (from bond lengths and angles), intramolecular rotations, site-site polarizabilities and pair potentials, dipole moments, etc]. Theoretical results are presented for the nematic, re-entrant nematic, smectic-Ad, and smectic-Al LC phases and the isotropic phase

  12. New liquid crystalline materials based on two generations of dendronised cyclophosphazenes.

    Science.gov (United States)

    Jiménez, Josefina; Laguna, Antonio; Gascón, Elena; Sanz, José Antonio; Serrano, José Luis; Barberá, Joaquín; Oriol, Luis

    2012-12-21

    A divergent approach was used for the synthesis of dendritic structures based on a cyclotriphosphazene core with 12 or 24 hydroxyl groups, by starting from [N(3)P(3)(OC(6)H(4)OH-4)(6)] and using an acetal-protected 2,2-di(hydroxymethyl)propionic anhydride as the acylating agent. Hydroxyl groups in these first- and second-generation dendrimers, G1-(OH)(12) or G2-(OH)(24), were then condensed in turn with mono- or polycatenar pro-mesogenic acids to study their ability to promote self-assembly into liquid crystalline structures. Reactions were monitored by using (31)P{(1)H} and (1)H NMR spectroscopy and the chemical structure of the resulting materials was confirmed by using different spectroscopic techniques and mass spectrometry (MALDI-TOF MS). The results were in accordance with monodisperse, fully functionalised cyclotriphosphazene dendrimers. Thermal and liquid crystalline properties were studied by using optical microscopy, differential scanning calorimetry and X-ray diffraction. The dendrimer with 12 4-pentylbiphenyl mesogenic units gives rise to columnar rectangular organisation, whereas the one with 24 pentylbiphenyl units does not exhibit mesomorphic behaviour. In the case of materials that contain polycatenar pro-mesogenic units with two aromatic rings (A4 vs. A5), the incorporation of a short flexible spacer connected to the periphery of the dendron (acid A5) was needed to achieve mesomorphic organisation. In this case, both dendrimer generations G1 A5 and G2 A5 exhibit a hexagonal columnar mesophase. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Cubic liquid crystalline nanoparticles containing a polysaccharide from Ulva fasciata with potent antihyperlipidaemic activity

    Directory of Open Access Journals (Sweden)

    Azza A. Matloub

    2018-02-01

    Full Text Available The present study involves the preparation of cubic liquid crystalline nanoparticles (cubsomes for liver targeting to assess the potential of a formulated bioactive polysaccharide isolated from the hot aqueous extract of Ulva fasciata as an alternative natural agent with anti-hyperlipidaemic activity. Cubosomal nanoparticles were prepared by disrupting the cubic gel phase of the polysaccharide and water in the presence of a surfactant. Different lipid matrices and stabilizers were tested. All the formulations were in the nanosize range and showed sufficient negative charge to inhibit the aggregation of the cubosomes. Drug entrapment efficiencies (EEs% were determined and in vitro release studies were performed. Transmission electron microscopy (TEM and differential scanning calorimetry were used to analyze the loaded cubosomal nanoparticles containing glyceryl monostearate (GMO 2.25 g, poloxamer 407 (0.25 g and 50 mg of the polysaccharide. A preclinical study comparing the cubic liquid crystalline nanoparticles containing polysaccharide to fluvastatin as a reference drug in hyperlipidaemic rats was conducted. The rats treated with the polysaccharide- loaded cubosomes showed significant decreases in total cholesterol (TC, triglycerides (TG and total lipid (TL compared to the untreated HL rats. In addition, oxidative stress and antioxidant biomarkers were measured in the HL rats. Compared to the untreated HL rats, the cubosome treated rats showed a significant reduction in malondialdehyde (MDA, whereas insignificant changes were detected in nitric oxide (NO, glutathione (GSH levels and total antioxidant capacity (TAC. Further, vascular and intercellular adhesion molecules (VCAM, ICAM, and myeloperoxidase were demonstrated. A histopathological examination was conducted to study the alterations in histopathological lesions and to document the biochemical results. In conclusion, this study demonstrates the superiority of using a natural lipid

  14. NATO Advanced Research Workshop on Computational Methods for Polymers and Liquid Crystalline Polymers

    CERN Document Server

    Pasini, Paolo; Žumer, Slobodan; Computer Simulations of Liquid Crystals and Polymers

    2005-01-01

    Liquid crystals, polymers and polymer liquid crystals are soft condensed matter systems of major technological and scientific interest. An understanding of the macroscopic properties of these complex systems and of their many and interesting peculiarities at the molecular level can nowadays only be attained using computer simulations and statistical mechanical theories. Both in the Liquid Crystal and Polymer fields a considerable amount of simulation work has been done in the last few years with various classes of models at different special resolutions, ranging from atomistic to molecular and coarse-grained lattice models. Each of the two fields has developed its own set of tools and specialized procedures and the book aims to provide a state of the art review of the computer simulation studies of polymers and liquid crystals. This is of great importance in view of a potential cross-fertilization between these connected areas which is particularly apparent for a number of experimental systems like, e.g. poly...

  15. Hyperelastic modelling of the crystalline lens: Accommodation and presbyopia

    Science.gov (United States)

    Lanchares, Elena; Navarro, Rafael; Calvo, Begoña

    2012-01-01

    Purpose The modification of the mechanical properties of the human crystalline lens with age can be a major cause of presbyopia. Since these properties cannot be measured in vivo, numerical simulation can be used to estimate them. We propose an inverse method to determine age-dependent change in the material properties of the tissues composing the human crystalline lens. Methods A finite element model of a 30-year-old lens in the accommodated state was developed. The force necessary to achieve full accommodation in a 30-year-old lens of known external geometry was computed using this model. Two additional numerical models of the lens corresponding to the ages of 40 and 50 years were then built. Assuming that the accommodative force applied to the lens remains constant with age, the material properties of nucleus and cortex were estimated by inverse analysis. Results The zonular force necessary to reshape the model of a 30-year-old lens from the accommodated to the unaccommodated geometry was 0.078 newton (N). Both nucleus and cortex became stiffer with age. The stiffness of the nucleus increased with age at a higher rate than the cortex. Conclusions In agreement with the classical theory of Helmholtz, on which we based our model, our results indicate that a major cause of presbyopia is that both nucleus and cortex become stiffer with age; therefore, a constant value of the zonular forces with aging does not achieve full accommodation, that is, the accommodation capability decreases.

  16. Macromolecular crowding-assisted fabrication of liquid-crystalline imprinted polymers.

    Science.gov (United States)

    Zhang, Chen; Zhang, Jing; Huang, Yan-Ping; Liu, Zhao-Sheng

    2015-04-01

    A macromolecular crowding-assisted liquid-crystalline molecularly imprinted monolith (LC-MIM) was prepared successfully for the first time. The imprinted stationary phase was synthesized with polymethyl methacrylate (PMMA) or polystyrene (PS) as the crowding agent, 4-cyanophenyl dicyclohexyl propylene (CPCE) as the liquid-crystal monomer, and hydroquinidine as the pseudo-template for the chiral separation of cinchona alkaloids in HPLC. A low level of cross-linker (26%) has been found to be sufficient to achieve molecular recognition on the crowding-assisted LC-MIM due to the physical cross-linking of mesogenic groups in place of chemical cross-linking, and baseline separation of quinidine and quinine could be achieved with good resolution (R(s) = 2.96), selectivity factor (α = 2.16), and column efficiency (N = 2650 plates/m). In contrast, the LC-MIM prepared without crowding agents displayed the smallest diastereoselectivity (α = 1.90), while the crowding-assisted MIM with high level of cross-linker (80%) obtained the greatest selectivity factor (α = 7.65), but the lowest column efficiency (N = 177 plates/m).

  17. Droplet snap-off in fluids with nematic liquid crystalline ordering

    International Nuclear Information System (INIS)

    Verhoeff, A A; Lekkerkerker, H N W

    2012-01-01

    We studied the snap-off of nematic liquid crystalline droplets originating from the Rayleigh-Taylor instability at the isotropic-nematic interface in suspensions of charged gibbsite in water and sterically stabilized gibbsite in bromotoluene. We found that droplet snap-off strongly depends on the director field structure inside the thinning neck, which is determined by the ratio of the splay elastic constant and the anchoring strength of the nematic phase to the droplet interface relative to the thickness of the thinning neck. If anchoring is weak, which is the case for aqueous gibbsite, this ratio is comparable to the thickness of the breaking thread. As a result, the thinning neck and pending drop have a uniform director field and droplet snap-off is determined by the viscous properties of the liquid crystal as well as by thermal fluctuations of the interface. On the other hand, in sterically stabilized gibbsite where anchoring is strong, this ratio is significantly smaller than the neck thickness. In this case, the neck has an escaped radial director field and the neck thinning is retarded close to snap-off due to a topological energy barrier involved in the separation of the droplet from the thread. (paper)

  18. The effect of glassfibre, graphite and MoS2 on the tribological performance of a liquid crystalline polymer

    NARCIS (Netherlands)

    Dufour, P.R.; de Gee, A.W.J.; Kingma, J.A.; Mens, J.W.M.

    1992-01-01

    A thermotropic liquid crystalline polymer (LCP) with a high melting point of approximately 400 °C, unfilled and filled with glassfibre, MoS2 or graphitic carbon was tested in dry sliding contact with steel. Three different test methods were applied, i.e. measurement of coefficient of friction and

  19. Novel lecithin-integrated liquid crystalline nanogels for enhanced cutaneous targeting of terconazole: development, in vitro and in vivo studies

    Science.gov (United States)

    Elnaggar, Yosra SR; Talaat, Sara M; Bahey-El-Din, Mohammed; Abdallah, Ossama Y

    2016-01-01

    Terconazole (Tr) is the first marketed, most active triazole for vaginal candidiasis. Owing to poor skin permeation and challenging physicochemical properties, Tr was not employed for the treatment of cutaneous candidiasis. This is the first study to investigate the relevance of novel lecithin-integrated liquid crystalline nano-organogels (LCGs) to improve physicochemical characteristics of Tr in order to enable its dermal application in skin candidiasis. Ternary phase diagram was constructed using lecithin/capryol 90/water to identify the region of liquid crystalline organogel. The selected organogel possessed promising physicochemical characteristics based on particle size, rheological behavior, pH, loading efficiency, and in vitro antifungal activity. Microstructure of the selected organogel was confirmed by polarized light microscopy and transmission electron microscopy. Ex vivo and in vivo skin permeation studies revealed a significant 4.7- and 2.7-fold increase in the permeability of Tr-loaded LCG when compared to conventional hydrogel. Moreover, acute irritation study indicated safety and compatibility of liquid crystalline organogel to the skin. The in vivo antifungal activity confirmed the superiority of LCG over the conventional hydrogel for the eradication of Candida infection. Overall, lecithin-based liquid crystalline organogel confirmed its potential as an interesting dermal nanocarrier for skin targeting purpose. PMID:27822033

  20. Novel lecithin-integrated liquid crystalline nanogels for enhanced cutaneous targeting of terconazole: development, in vitro and in vivo studies.

    Science.gov (United States)

    Elnaggar, Yosra Sr; Talaat, Sara M; Bahey-El-Din, Mohammed; Abdallah, Ossama Y

    Terconazole (Tr) is the first marketed, most active triazole for vaginal candidiasis. Owing to poor skin permeation and challenging physicochemical properties, Tr was not employed for the treatment of cutaneous candidiasis. This is the first study to investigate the relevance of novel lecithin-integrated liquid crystalline nano-organogels (LCGs) to improve physicochemical characteristics of Tr in order to enable its dermal application in skin candidiasis. Ternary phase diagram was constructed using lecithin/capryol 90/water to identify the region of liquid crystalline organogel. The selected organogel possessed promising physicochemical characteristics based on particle size, rheological behavior, pH, loading efficiency, and in vitro antifungal activity. Microstructure of the selected organogel was confirmed by polarized light microscopy and transmission electron microscopy. Ex vivo and in vivo skin permeation studies revealed a significant 4.7- and 2.7-fold increase in the permeability of Tr-loaded LCG when compared to conventional hydrogel. Moreover, acute irritation study indicated safety and compatibility of liquid crystalline organogel to the skin. The in vivo antifungal activity confirmed the superiority of LCG over the conventional hydrogel for the eradication of Candida infection. Overall, lecithin-based liquid crystalline organogel confirmed its potential as an interesting dermal nanocarrier for skin targeting purpose.

  1. 10,000 optical write, read, and erase cycles in an azobenzene sidechain liquid-crystalline polyester

    DEFF Research Database (Denmark)

    Holme, NCR; Ramanujam, P.S.; Hvilsted, Søren

    1996-01-01

    We show far what is believed to he the first time that it is possible tu generate 10,000 rapid write, read, and erase cycles optically in an azobenzene sidechain liquid-crystalline polyester. We do this by exposing the film alternately to visible light from an argon laser at 488 nm and ultraviolet...

  2. The effect of calcining temperature on the properties of 0-3 piezoelectric composites of PZT and a liquid crystalline thermosetting polymer

    NARCIS (Netherlands)

    Ende, D.A. van den; Groen, W.A.; Zwaag, S. van der

    2011-01-01

    We report on the optimisation of a recently developed high performance 0-3 piezoelectric composite comprising of the piezoelectric Lead Zirconate Titanate (PZT) powder and a liquid crystalline thermosetting matrix polymer (LCT). The matrix polymer is a liquid crystalline polymer comprising of an

  3. Novel lecithin-integrated liquid crystalline nanogels for enhanced cutaneous targeting of terconazole: development, in vitro and in vivo studies

    Directory of Open Access Journals (Sweden)

    Elnaggar YSR

    2016-10-01

    Full Text Available Yosra SR Elnaggar,1,2 Sara M Talaat,1 Mohammed Bahey-El-Din,3 Ossama Y Abdallah1 1Department of Pharmaceutics, Faculty of Pharmacy, Alexandria University, 2Department of Pharmaceutics, Faculty of Pharmacy and Drug Manufacturing, Pharos University in Alexandria, 3Department of Microbiology and Immunology, Faculty of Pharmacy, Alexandria University, Alexandria, Egypt Abstract: Terconazole (Tr is the first marketed, most active triazole for vaginal candidiasis. Owing to poor skin permeation and challenging physicochemical properties, Tr was not employed for the treatment of cutaneous candidiasis. This is the first study to investigate the relevance of novel lecithin-integrated liquid crystalline nano-organogels (LCGs to improve physicochemical characteristics of Tr in order to enable its dermal application in skin candidiasis. Ternary phase diagram was constructed using lecithin/capryol 90/water to identify the region of liquid crystalline organogel. The selected organogel possessed promising physicochemical characteristics based on particle size, rheological behavior, pH, loading efficiency, and in vitro antifungal activity. Microstructure of the selected organogel was confirmed by polarized light microscopy and transmission electron microscopy. Ex vivo and in vivo skin permeation studies revealed a significant 4.7- and 2.7-fold increase in the permeability of Tr-loaded LCG when compared to conventional hydrogel. Moreover, acute irritation study indicated safety and compatibility of liquid crystalline organogel to the skin. The in vivo antifungal activity confirmed the superiority of LCG over the conventional hydrogel for the eradication of Candida infection. Overall, lecithin-based liquid crystalline organogel confirmed its potential as an interesting dermal nanocarrier for skin targeting purpose. Keywords: terconazole, liquid crystalline, organogel, skin targeting, skin mycosis

  4. PH-Induced Nanosegregation of Ritonavir to Lyotropic Liquid Crystal of Higher Solubility Than Crystalline Polymorphs

    International Nuclear Information System (INIS)

    Rodriguez-Spong, B.; Acciacca, A.; Fleisher, D.; Rodriguez-Hornedo, N.

    2009-01-01

    Birefringent spherical vesicles of ritonavir (RTV) are formed by increasing the pH of aqueous solutions from 1 to 3 or to 7 and by addition of water to ethanol solutions at room temperature. Increasing the pH creates supersaturation levels of 30--400. Upon this change in pH, the solutions become translucent, implying that some kind of RTV assembly was formed. Small spherical vesicles of narrow size distribution are detectable only after a few hours by optical microscopy. The vesicles show similar X-ray diffraction patterns and differential scanning calorimetry (DSC) behavior to amorphous RTV prepared by melt-quenching crystalline RTV. Examination by polarized optical microscopy suggests that these are lyotropic liquid crystalline (LLC) assemblies. Small-angle X-ray scattering and synchrotron X-ray diffraction further support the presence of orientational order that is associated with a nematic structure. RTV self-organizes into various phases as a result of the supersaturation created in aqueous solutions. The LLC vesicles do not fuse but slowly transform to the polymorphs of RTV (in days), Form I and finally Form II. Amorphous RTV in aqueous suspension also undergoes a transformation to a mesophase of similar morphology. Transformation pathways are consistent with measured dissolution rates and solubilities: amorphous > LLC >> Form I > Form II. The dissolution and solubility of LLC is slightly lower than that of the amorphous phase and about 20 times higher than that of Form II. RTV also self-assembles at the air/water interface as indicated by the decrease in surface tension of aqueous solutions. This behavior is similar to that of amphiphilic molecules that induce LLC formation.

  5. Emergence of liquid crystalline order in the lowest Landau level of a quantum Hall system with internal anisotropy

    Science.gov (United States)

    Ciftja, Orion

    2018-05-01

    It has now become evident that interplay between internal anisotropy parameters (such as electron mass anisotropy and/or anisotropic coupling of electrons to the substrate) and electron-electron correlation effects can create a rich variety of possibilities especially in quantum Hall systems. The electron mass anisotropy or material substrate effects (for example, the piezoelectric effect in GaAs) can lead to an effective anisotropic interaction potential between electrons. For lack of knowledge of realistic ab-initio potentials that may describe such effects, we adopt a phenomenological approach and assume that an anisotropic Coulomb interaction potential mimics the internal anisotropy of the system. In this work we investigate the emergence of liquid crystalline order at filling factor ν = 1/6 of the lowest Landau level, a state very close to the point where a transition from the liquid to the Wigner solid happens. We consider small finite systems of electrons interacting with an anisotropic Coulomb interaction potential and study the energy stability of an anisotropic liquid crystalline state relative to its isotropic Fermi-liquid counterpart. Quantum Monte Carlo simulation results in disk geometry show stabilization of liquid crystalline order driven by an anisotropic Coulomb interaction potential at all values of the interaction anisotropy parameter studied.

  6. Lipid-Based Liquid Crystalline Nanoparticles Facilitate Cytosolic Delivery of siRNA via Structural Transformation.

    Science.gov (United States)

    He, Shufang; Fan, Weiwei; Wu, Na; Zhu, Jingjing; Miao, Yunqiu; Miao, Xiaran; Li, Feifei; Zhang, Xinxin; Gan, Yong

    2018-04-11

    RNA interference (RNAi) technology has shown great promise for the treatment of cancer and other genetic disorders. Despite the efforts to increase the target tissue distribution, the safe and effective delivery of siRNA to the diseased cells with sufficient cytosolic transport is another critical factor for successful RNAi clinical application. Here, the constructed lipid-based liquid crystalline nanoparticles, called nano-Transformers, can transform thestructure in the intracellular acidic environment and perform high-efficient siRNA delivery for cancer treatment. The developed nano-Transformers have satisfactory siRNA loading efficiency and low cytotoxicity. Different from the traditional cationic nanocarriers, the endosomal membrane fusion induced by the conformational transition of lipids contributes to the easy dissociation of siRNA from nanocarriers and direct release of free siRNA into cytoplasm. We show that transfection with cyclin-dependent kinase 1 (CDK1)-siRNA-loaded nano-Transformers causes up to 95% reduction of relevant mRNA in vitro and greatly inhibits the tumor growth without causing any immunogenic response in vivo. This work highlights that the lipid-based nano-Transformers may become the next generation of siRNA delivery system with higher efficacy and improved safety profiles.

  7. Liquid crystalline phase as a probe for crystal engineering of lactose: carrier for pulmonary drug delivery.

    Science.gov (United States)

    Patil, Sharvil S; Mahadik, Kakasaheb R; Paradkar, Anant R

    2015-02-20

    The current work was undertaken to assess suitability of liquid crystalline phase for engineering of lactose crystals and their utility as a carrier in dry powder inhalation formulations. Saturated lactose solution was poured in molten glyceryl monooleate which subsequently transformed into gel. The gel microstructure was analyzed by PPL microscopy and SAXS. Lactose particles recovered from gels after 48 h were analyzed for polymorphism using techniques such as FTIR, XRD, DSC and TGA. Particle size, morphology and aerosolisation properties of prepared lactose were analyzed using Anderson cascade impactor. In situ seeding followed by growth of lactose crystals took place in gels with cubic microstructure as revealed by PPL microscopy and SAXS. Elongated (size ∼ 71 μm) lactose particles with smooth surface containing mixture of α and β-lactose was recovered from gel, however percentage of α-lactose was more as compared to β-lactose. The aerosolisation parameters such as RD, ED, %FPF and % recovery of lactose recovered from gel (LPL) were found to be comparable to Respitose® ML001. Thus LC phase (cubic) can be used for engineering of lactose crystals so as to obtain particles with smooth surface, high elongation ratio and further they can be used as carrier in DPI formulations. Copyright © 2014 Elsevier B.V. All rights reserved.

  8. Mesophase and size manipulation of itraconazole liquid crystalline nanoparticles produced via quasi nanoemulsion precipitation.

    Science.gov (United States)

    Mugheirbi, Naila A; Tajber, Lidia

    2015-10-01

    The fabrication of drug nanoparticles (NPs) with process-mediated tunable properties and performances continues to grow rapidly during the last decades. This study investigates the synthesis and phase tuning of nanoparticulate itraconazole (ITR) mesophases using quasi nanoemulsion precipitation from acetone/water systems to seek out an alternative pathway to the nucleation-based NP formation. ITR liquid crystalline (LC) phases were formed and nematic-smectic mesomorphism was achieved via controlling solvent:antisolvent temperature difference (ΔTS:AS). The use of ΔTS:AS=49.5°C was associated with a nematic assembly, while intercalated smectic A layering was observed at ΔTS:AS=0°C, with both phases confined in the nanospheres at room temperature. The quasi emulsion system has not been investigated at the nanoscale to date and in contrary to the microscale, quasi nanoemulsion was observed over the solvent:antisolvent viscosity ratios of 1:7-1:1.4. Poly(acrylic acid) in the solvent phase exhibited a concentration dependent interaction when ITR formed NPs. This nanodroplet-based approach enabled the preparation of a stable ITR nanodispersion using Poloxamer 407 at 80°C, which was unachievable before using precipitation via nucleation. Findings of this work lay groundwork in terms of rationalised molecular assembly as a tool in designing pharmaceutical LC NPs with tailored properties. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. Distance-dependent metal enhanced fluorescence by flowerlike silver nanostructures fabricated in liquid crystalline phase

    Science.gov (United States)

    Zhang, Ying; Yang, Chengliang; Zhang, Guiyang; Peng, Zenghui; Yao, Lishuang; Wang, Qidong; Cao, Zhaoliang; Mu, Quanquan; Xuan, Li

    2017-10-01

    Flowerlike silver nanostructure substrates were fabricated in liquid crystalline phase and the distance dependent property of metal enhanced fluorescence for such substrate was studied for the first time. The distance between silver nanostructures and fluorophore was controlled by the well-established layer-by-layer (LbL) technique constructing alternate layers of poly (allylamine hydrochloride) (PAH) and poly (sodium 4-styrenesulfonate) (PSS). The Rhodamine 6G (R6G) molecules were electrostatically attached to the outmost negative charged PSS layer. The fluorescence enhancement factor of flowerlike nanostructure substrate increased firstly and then decreased with the distance increasing. The best enhanced fluorescence intensity of 71 fold was obtained at a distance of 5.2 nm from the surface of flowerlike silver nanostructure. The distance for best enhancement effect is an instructive parameter for the applications of such substrates and could be used in the practical MEF applications with the flowerlike nanostructure substrates fabricated in such way which is simple, controllable and cost-effective.

  10. Lyotropic Liquid Crystalline Nanoparticles of Amphotericin B: Implication of Phytantriol and Glyceryl Monooleate on Bioavailability Enhancement.

    Science.gov (United States)

    Jain, Sanyog; Yadav, Pooja; Swami, Rajan; Swarnakar, Nitin Kumar; Kushwah, Varun; Katiyar, Sameer S

    2018-05-01

    Implication of different dietary specific lipids such as phytantriol (PT) and glyceryl monooleate (GMO) on enhancing the oral bioavailability of amphotericin B (AmB) was examined. Liquid crystalline nanoparticles (LCNPs) were prepared using hydrotrope method, followed by in vitro characterization, Caco-2 cell monolayer uptake, and in vivo pharmacokinetic and toxicity evaluation. Optimized AmB-LCNPs displayed small particle size (< 210 nm) with a narrow distribution (~ 0.2), sustained drug release and high gastrointestinal stability, and reduced hemolytic toxicity. PLCNPs presented slower release, i.e., ~ 80% as compared to ~ 90% release in case of GLCNPs after 120 h. Significantly higher uptake in Caco-2 monolayer substantiated the role of LCNPs in increasing the intestinal permeability followed by increased drug titer in plasma. Pharmacokinetic studies demonstrated potential of PT in enhancing the bioavailability (approximately sixfold) w.r.t. of its native counterpart with reduced nephrotoxicity as presented by reduced nephrotoxicity biomarkers and histology studies. These studies established usefulness of PLCNPs over GLCNPs and plain drug. It can be concluded that acid-resistant lipid, PT, can be utilized efficiently as an alternate lipid for the preparation of LCNPs to enhance bioavailability and to reduce nephrotoxicity of the drug as compared to other frequently used lipid, i.e., GMO.

  11. Lanthanide Phytanates: Liquid-Crystalline Phase Behavior, Colloidal Particle Dispersions, and Potential as Medical Imaging Agents

    Energy Technology Data Exchange (ETDEWEB)

    Conn, Charlotte E.; Panchagnula, Venkateswarlu; Weerawardena, Asoka; Waddington, Lynne J.; Kennedy, Danielle F.; Drummond, Calum J. (CSIRO/MHT); (CSIRO/MSE)

    2010-08-23

    Lanthanide salts of phytanic acid, an isoprenoid-type amphiphile, have been synthesized and characterized. Elemental analysis and FTIR spectroscopy were used to confirm the formed product and showed that three phytanate anions are complexed with one lanthanide cation. The physicochemical properties of the lanthanide phytanates were investigated using DSC, XRD, SAXS, and cross-polarized optical microscopy. Several of the hydrated salts form a liquid-crystalline hexagonal columnar mesophase at room temperature, and samarium(III) phytanate forms this phase even in the absence of water. Select lanthanide phytanates were dispersed in water, and cryo-TEM images indicate that some structure has been retained in the dispersed phase. NMR relaxivity measurements were conducted on these systems. It has been shown that a particulate dispersion of gadolinium(III) phytanate displays proton relaxivity values comparable to those of a commercial contrast agent for magnetic resonance imaging and a colloidal dispersion of europium(III) phytanate exhibits the characteristics of a fluorescence imaging agent.

  12. Lanthanide Phytanates: Liquid-Crystalline Phase Behavior, Colloidal Particle Dispersions, and Potential as Medical Imaging Agents

    International Nuclear Information System (INIS)

    Conn, Charlotte E.; Panchagnula, Venkateswarlu; Weerawardena, Asoka; Waddington, Lynne J.; Kennedy, Danielle F.; Drummond, Calum J.

    2010-01-01

    Lanthanide salts of phytanic acid, an isoprenoid-type amphiphile, have been synthesized and characterized. Elemental analysis and FTIR spectroscopy were used to confirm the formed product and showed that three phytanate anions are complexed with one lanthanide cation. The physicochemical properties of the lanthanide phytanates were investigated using DSC, XRD, SAXS, and cross-polarized optical microscopy. Several of the hydrated salts form a liquid-crystalline hexagonal columnar mesophase at room temperature, and samarium(III) phytanate forms this phase even in the absence of water. Select lanthanide phytanates were dispersed in water, and cryo-TEM images indicate that some structure has been retained in the dispersed phase. NMR relaxivity measurements were conducted on these systems. It has been shown that a particulate dispersion of gadolinium(III) phytanate displays proton relaxivity values comparable to those of a commercial contrast agent for magnetic resonance imaging and a colloidal dispersion of europium(III) phytanate exhibits the characteristics of a fluorescence imaging agent.

  13. Melting behavior of a model molecular crystalline GeI4

    International Nuclear Information System (INIS)

    Fuchizaki, Kazuhiro; Asano, Yuta

    2015-01-01

    A model molecular crystalline GeI 4 was examined using molecular dynamics simulation. The model was constructed in such a way that rigid tetrahedral molecules interact with each other via Lennard-Jones potentials whose centers are located at the vertices of a tetrahedron. Because no other interaction that can “soften” the intermolecular interaction was introduced, the melting curve of the model crystalline material does not exhibit the anomaly that was found for the real substance. However, the current investigation is useful in that it could settle the upper bound of pressure below which the model can predict properties of the molecular liquid. Moreover, singularity-free nature of the melting curve allowed us to analytically treat the melting curve in the light of the Kumari-Dass-Kechin equation. As a result, we could definitely conclude that the well-known Simon equation for the melting curve is merely an approximate expression. The condition for the validity of Simon’s equation was identified. (author)

  14. Synthesis of Programmable Main-chain Liquid-crystalline Elastomers Using a Two-stage Thiol-acrylate Reaction

    OpenAIRE

    Saed, Mohand O.; Torbati, Amir H.; Nair, Devatha P.; Yakacki, Christopher M.

    2016-01-01

    This study presents a novel two-stage thiol-acrylate Michael addition-photopolymerization (TAMAP) reaction to prepare main-chain liquid-crystalline elastomers (LCEs) with facile control over network structure and programming of an aligned monodomain. Tailored LCE networks were synthesized using routine mixing of commercially available starting materials and pouring monomer solutions into molds to cure. An initial polydomain LCE network is formed via a self-limiting thiol-acrylate Michael-addi...

  15. Solvation Dynamics in Different Phases of the Lyotropic Liquid Crystalline System.

    Science.gov (United States)

    Roy, Bibhisan; Satpathi, Sagar; Gavvala, Krishna; Koninti, Raj Kumar; Hazra, Partha

    2015-09-03

    Reverse hexagonal (HII) liquid crystalline material based on glycerol monooleate (GMO) is considered as a potential carrier for drugs and other important biomolecules due to its thermotropic phase change and excellent morphology. In this work, the dynamics of encapsulated water, which plays important role in stabilization and formation of reverse hexagonal mesophase, has been investigated by time dependent Stokes shift method using Coumarin-343 as a solvation probe. The formation of the reverse hexagonal mesophase (HII) and transformation to the L2 phase have been monitored using small-angle X-ray scattering and polarized light microscopy experiments. REES studies suggest the existence of different polar regions in both HII and L2 systems. The solvation dynamics study inside the reverse hexagonal (HII) phase reveals the existence of two different types of water molecules exhibiting dynamics on a 120-900 ps time scale. The estimated diffusion coefficients of both types of water molecules obtained from the observed dynamics are in good agreement with the measured diffusion coefficient collected from the NMR study. The calculated activation energy is found to be 2.05 kcal/mol, which is associated with coupled rotational-translational water relaxation dynamics upon the transition from "bound" to "quasi-free" state. The observed ∼2 ns faster dynamics of the L2 phase compared to the HII phase may be associated with both the phase transformation as well as thermotropic effect on the relaxation process. Microviscosities calculated from time-resolved anisotropy studies infer that the interface is almost ∼22 times higher viscous than the central part of the cylinder. Overall, our results reveal the unique dynamical features of water inside the cylinder of reverse hexagonal and inverse micellar phases.

  16. Prediction and design of first super-strong liquid-crystalline polymers

    International Nuclear Information System (INIS)

    Dowell, F.

    1989-01-01

    This paper presents the details of the theoretical prediction and design (atom by atom, bond by bond) of the molecule chemical structures of the first candidate super-strong liquid-crystalline polymers (SS LCPs). These LCPs are the first LCPs designed to have good compressive strengths, as well as to have tensile strengths and tensile moduli significantly larger than those of existing strong LCPs (such as Kevlar). The key feature of this new class of LCPs is that the exceptional strength is three dimensional on a microscopic, molecular level (thus, on a macroscopic level), in contrast to present LCPs (such as Kevlar) with their one-dimensional exceptional strength. These SS LCPs also have some solubility and processing advantages over existing strong LCPs. These SS LCPs are specially-designed combined LCPs such that the side chains of a molecule interdigitate with the side chains of other molecules. This paper also presents other essential general and specific features required for SS LCPs. Considerations in the design of SS LCPs include the spacing distance between side chains along the backbone, the need for rigid sections in the backbone and side chains, the degree of polymerization, the length of the side chains, the regularity of spacing of the side chains along the backbone, the interdigitation of side chains in submolecular strips, the packing of the side chains on one or two sides of the backbone, the symmetry of the side chains, the points of attachment of the side chains to the backbone, the flexibility and size of the chemical group connecting each side chain to the backbone, the effect of semiflexible sections in the backbone and side chains, and the choice of types of dipolar and/or hydrogen bonding forces in the backbones and side chains for easy alignment

  17. Coarse-grained model for the interconversion between different crystalline cellulose allomorphs

    Energy Technology Data Exchange (ETDEWEB)

    Langan, Paul [ORNL

    2012-01-01

    We present the results of Langevin dynamics simulations on a coarse grained model for crystalline cellulose. In particular, we analyze two different cellulose crystalline forms: cellulose I (the natural form of cellulose) and cellulose IIII (obtained after cellulose I is treated with anhydrous liquid ammonia). Cellulose IIII has been the focus of wide interest in the field of cellulosic biofuels as it can be efficiently hydrolyzed to glucose (its enzymatic degradation rates are up to 5 fold higher than those of cellulose I ). In turn, glucose can eventually be fermented into fuels. The coarse-grained model presented in this study is based on a simplified geometry and on an effective potential mimicking the changes in both intracrystalline hydrogen bonds and stacking interactions during the transition from cellulose I to cellulose IIII. The model accurately reproduces both structural and thermomechanical properties of cellulose I and IIII. The work presented herein describes the structural transition from cellulose I to cellulose IIII as driven by the change in the equilibrium state of two degrees of freedom in the cellulose chains. The structural transition from cellulose I to cellulose IIII is essentially reduced to a search for optimal spatial arrangement of the cellulose chains.

  18. Magneto-responsive liquid crystalline elastomer nanocomposites as potential candidates for dynamic cell culture substrates

    International Nuclear Information System (INIS)

    Herrera-Posada, Stephany; Mora-Navarro, Camilo; Ortiz-Bermudez, Patricia; Torres-Lugo, Madeline; McElhinny, Kyle M.; Evans, Paul G.; Calcagno, Barbara O.; Acevedo, Aldo

    2016-01-01

    Recently, liquid crystalline elastomers (LCEs) have been proposed as active substrates for cell culture due to their potential to attach and orient cells, and impose dynamic mechanical signals through the application of external stimuli. In this report, the preparation of anisotropic and oriented nematic magnetic-sensitized LCEs with iron oxide nanoparticles, and the evaluation of the effect of particle addition at low concentrations on the resultant structural, thermal, thermo-mechanical, and mechanical properties is presented. Phase transformations produced by heating in alternating magnetic fields were investigated in LCEs in contact with air, water, and a common liquid cell culture medium was also evaluated. The inclusion of nanoparticles into the elastomers displaced the nematic-to-isotropic phase transition, without affecting the nematic structure as evidenced by similar values of the order parameter, while reducing the maximum thermomechanical deformations. Remote and reversible deformations of the magnetic LCEs were achieved through the application of alternating magnetic fields, which induces the nematic–isotropic phase transition through nanoparticle heat generation. Formulation parameters can be modified to allow for remote actuation at values closer to the human physiological temperature range and within the range of deformations that can affect the cellular behavior of fibroblasts. Finally, a collagen surface treatment was performed to improve compatibility with NIH-3T3 fibroblast cultures, which enabled the attachment and proliferation of fibroblasts on substrates with and without magnetic particles under quiescent conditions. The LCEs developed in this work, which are able to deform and experience stress changes by remote contact-less magnetic stimulation, may allow for further studies on the effect of substrate morphology changes and dynamic mechanical properties during in vitro cell culture. - Highlights: • Magnetic LCE nanocomposites were

  19. Magneto-responsive liquid crystalline elastomer nanocomposites as potential candidates for dynamic cell culture substrates

    Energy Technology Data Exchange (ETDEWEB)

    Herrera-Posada, Stephany; Mora-Navarro, Camilo; Ortiz-Bermudez, Patricia; Torres-Lugo, Madeline [Department of Chemical Engineering, Call Box 9000, University of Puerto Rico, Mayagüez PR 00681 (Puerto Rico); McElhinny, Kyle M.; Evans, Paul G. [Department of Materials Science and Engineering, 1509 University Avenue, University of Wisconsin-Madison, WI 53706 (United States); Calcagno, Barbara O. [Department of General Engineering, Call Box 9000, University of Puerto Rico, Mayagüez PR 00681 (Puerto Rico); Acevedo, Aldo, E-mail: aldo.acevedo@upr.edu [Department of Chemical Engineering, Call Box 9000, University of Puerto Rico, Mayagüez PR 00681 (Puerto Rico)

    2016-08-01

    Recently, liquid crystalline elastomers (LCEs) have been proposed as active substrates for cell culture due to their potential to attach and orient cells, and impose dynamic mechanical signals through the application of external stimuli. In this report, the preparation of anisotropic and oriented nematic magnetic-sensitized LCEs with iron oxide nanoparticles, and the evaluation of the effect of particle addition at low concentrations on the resultant structural, thermal, thermo-mechanical, and mechanical properties is presented. Phase transformations produced by heating in alternating magnetic fields were investigated in LCEs in contact with air, water, and a common liquid cell culture medium was also evaluated. The inclusion of nanoparticles into the elastomers displaced the nematic-to-isotropic phase transition, without affecting the nematic structure as evidenced by similar values of the order parameter, while reducing the maximum thermomechanical deformations. Remote and reversible deformations of the magnetic LCEs were achieved through the application of alternating magnetic fields, which induces the nematic–isotropic phase transition through nanoparticle heat generation. Formulation parameters can be modified to allow for remote actuation at values closer to the human physiological temperature range and within the range of deformations that can affect the cellular behavior of fibroblasts. Finally, a collagen surface treatment was performed to improve compatibility with NIH-3T3 fibroblast cultures, which enabled the attachment and proliferation of fibroblasts on substrates with and without magnetic particles under quiescent conditions. The LCEs developed in this work, which are able to deform and experience stress changes by remote contact-less magnetic stimulation, may allow for further studies on the effect of substrate morphology changes and dynamic mechanical properties during in vitro cell culture. - Highlights: • Magnetic LCE nanocomposites were

  20. Formulation and development of bicontinuous nanostructured liquid crystalline particles of efavirenz.

    Science.gov (United States)

    Avachat, Amelia M; Parpani, Shreekrishna S

    2015-02-01

    Efavirenz is a lipophilic non-nucleoside reverse transcriptase inhibitor used in the first-line pediatric therapeutic cocktail. Due to its high lipophilicity (logP = 5.4) and poor aqueous solubility (intrinsic water solubility = 8.3 μg/mL) efavirenz has low bioavailability. A 30 mg/mL solution in a medium-chain triglyceride vehicle is the only pediatric formulation available with an oral bioavailability 20% lower than the solid form. The current work was aimed at formulating and characterizing liquid crystal nanoparticles for oral delivery of efavirenz to improve oral bioavailability, provide sustained release, minimize side effects and drug resistance. Formulation of cubosomes was done by two methods; sonication and spray drying. Sonication gave highest entrapment efficiency and least particle size. Further, monoolein was substituted with phytantriol as monoolein gets degraded in the presence of lipase when administered orally with consequent loss of liquid crystalline structure. It was confirmed that there was no difference in particle size, entrapment efficiency and nature of product formed by using monoolein or phytantriol. The best formulation was found to be F9, having particle size 104.19 ± 0.21 nm and entrapment efficiency 91.40 ± 0.10%. In vitro release at the end of 12h was found to be 56.45% and zeta potential to be -23.14 mV which stabilized the cubic phase dispersions. It was further characterized for TEM, small angle X-ray scattering (SAXS), DSC and stability studies. SAXS revealed Pn3m space group, indicating a diamond cubic phase which was further confirmed by TEM. Pharmacokinetics of EFV was studied in male Wistar rats. EFV-loaded cubosome dispersions exhibited 1.93 and 1.62-fold increase in peak plasma concentration (Cmax) and 1.48 and 1.42-fold increase in AUC in comparison to that of a suspension prepared with the contents of EFV capsules suspended in 1.5% carboxymethylcellulose PBS solution (pH 5.0), and an EFV solution in medium

  1. Modeling liquid crystal polymeric devices

    Science.gov (United States)

    Gimenez Pinto, Vianney Karina

    The main focus of this work is the theoretical and numerical study of materials that combine liquid crystal and polymer. Liquid crystal elastomers are polymeric materials that exhibit both the ordered properties of the liquid crystals and the elastic properties of rubbers. Changing the order of the liquid crystal molecules within the polymer network can induce shape change. These materials are very valuable for applications such as actuators, sensors, artificial muscles, haptic displays, etc. In this work we apply finite element elastodynamics simulations to study the temperature induced shape deformation in nematic elastomers with complex director microstructure. In another topic, we propose a novel numerical method to model the director dynamics and microstructural evolution of three dimensional nematic and cholesteric liquid crystals. Numerical studies presented in this work are in agreement with experimental observations and provide insight into the design of application devices.

  2. The orientation-enhancing effect of diphenyl aluminium phosphate nanorods in a liquid-crystalline epoxy matrix ordered by magnetic field

    Czech Academy of Sciences Publication Activity Database

    Mossety-Leszczak, B.; Strachota, Beata; Strachota, Adam; Steinhart, Miloš; Šlouf, Miroslav

    2015-01-01

    Roč. 72, November (2015), s. 238-255 ISSN 0014-3057 Institutional support: RVO:61389013 Keywords : liquid-crystalline epoxy resins * magnetic field orientation * nanocomposites Subject RIV: CD - Macromolecular Chemistry Impact factor: 3.485, year: 2015

  3. Oxidative stress of crystalline lens in rat menopausal model.

    Science.gov (United States)

    Acer, Semra; Pekel, Gökhan; Küçükatay, Vural; Karabulut, Aysun; Yağcı, Ramazan; Çetin, Ebru Nevin; Akyer, Şahika Pınar; Şahin, Barbaros

    2016-01-01

    To evaluate lenticular oxidative stress in rat menopausal models. Forty Wistar female albino rats were included in this study. A total of thirty rats underwent oophorectomy to generate a menopausal model. Ten rats that did not undergo oophorectomy formed the control group (Group 1). From the rats that underwent oophorectomy, 10 formed the menopause control group (Group 2), 10 were administered a daily injection of methylprednisolone until the end of the study (Group 3), and the remaining 10 rats were administered intraperitoneal streptozocin to induce diabetes mellitus (Group 4). Total oxidant status (TOS), total antioxidant capacity (TAC), and oxidative stress index (OSI) measurements of the crystalline lenses were analyzed. The mean OSI was the lowest in group 1 and highest in group 4. Nevertheless, the difference between the groups was not statistically significant in terms of OSI (p >0.05). The mean TOS values were similar between the groups (p >0.05), whereas the mean TAC of group 1 was significantly higher than that of the other groups (p <0.001). Our results indicate that menopause may not promote cataract formation.

  4. Oxidative stress of crystalline lens in rat menopausal model

    Directory of Open Access Journals (Sweden)

    Semra Acer

    Full Text Available ABSTRACT Purpose: To evaluate lenticular oxidative stress in rat menopausal models. Methods: Forty Wistar female albino rats were included in this study. A total of thirty rats underwent oophorectomy to generate a menopausal model. Ten rats that did not undergo oophorectomy formed the control group (Group 1. From the rats that underwent oophorectomy, 10 formed the menopause control group (Group 2, 10 were administered a daily injection of methylprednisolone until the end of the study (Group 3, and the remaining 10 rats were administered intraperitoneal streptozocin to induce diabetes mellitus (Group 4. Total oxidant status (TOS, total antioxidant capacity (TAC, and oxidative stress index (OSI measurements of the crystalline lenses were analyzed. Results: The mean OSI was the lowest in group 1 and highest in group 4. Nevertheless, the difference between the groups was not statistically significant in terms of OSI (p >0.05. The mean TOS values were similar between the groups (p >0.05, whereas the mean TAC of group 1 was significantly higher than that of the other groups (p <0.001. Conclusions: Our results indicate that menopause may not promote cataract formation.

  5. Solvent-free directed patterning of a highly ordered liquid crystalline organic semiconductor via template-assisted self-assembly for organic transistors.

    Science.gov (United States)

    Kim, Aryeon; Jang, Kwang-Suk; Kim, Jinsoo; Won, Jong Chan; Yi, Mi Hye; Kim, Hanim; Yoon, Dong Ki; Shin, Tae Joo; Lee, Myong-Hoon; Ka, Jae-Won; Kim, Yun Ho

    2013-11-20

    Highly ordered organic semiconductor micropatterns of the liquid-crystalline small molecule 2,7-didecylbenzothienobenzothiophene (C10 -BTBT) are fabricated using a simple method based on template-assisted self-assembly (TASA). The liquid crystallinity of C10 -BTBT allows solvent-free fabrication of high-performance printed organic field-effect transistors (OFETs). © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Induced liquid-crystalline ordering in solutions of stiff and flexible amphiphilic macromolecules: Effect of mixture composition

    International Nuclear Information System (INIS)

    Glagolev, Mikhail K.; Vasilevskaya, Valentina V.; Khokhlov, Alexei R.

    2016-01-01

    Impact of mixture composition on self-organization in concentrated solutions of stiff helical and flexible macromolecules was studied by means of molecular dynamics simulation. The macromolecules were composed of identical amphiphilic monomer units but a fraction f of macromolecules had stiff helical backbones and the remaining chains were flexible. In poor solvents the compacted flexible macromolecules coexist with bundles or filament clusters from few intertwined stiff helical macromolecules. The increase of relative content f of helical macromolecules leads to increase of the length of helical clusters, to alignment of clusters with each other, and then to liquid-crystalline-like ordering along a single direction. The formation of filament clusters causes segregation of helical and flexible macromolecules and the alignment of the filaments induces effective liquid-like ordering of flexible macromolecules. A visual analysis and calculation of order parameter relaying the anisotropy of diffraction allow concluding that transition from disordered to liquid-crystalline state proceeds sharply at relatively low content of stiff components.

  7. THERMAL DEGRADATION OF THERMOTROPIC LIQUID CRYSTALLINE TERPOLYESTERS BASED ON VANILLIC ACID, p-HYDROXYBENZOIC ACID AND POLY(ETHYLENE TEREPHTHALATE)

    Institute of Scientific and Technical Information of China (English)

    LI Xingui; HUANG Meirong; GUAN Guihe; SUN Tong

    1993-01-01

    Nine thermotropic liquid crystalline terpolyesters based on vanillic acid(V), p-hydroxybenzoic acid(H) and poly(ethylene terephthalate)(E) were investigated by thermogravimetry to ascertain their thermostability and the kinetic parameters for thermal degradation. Overall activation energy data of the degradation had been calculated over the range 5~70% weight loss. The temperatures and the activation energy of the degradation lie in the ranges of 384~394 ℃ at a heating rate of 1 ℃/min and 176~205 KJ/mol at the weight loss of 5%, respectively, which suggests that the terpolyesters have good thermostability.

  8. Smectic order and backbone anisotropy of a side-chain liquid crystalline polymer by Small-Angle Neutron Scattering

    Science.gov (United States)

    Noirez, L.; Pépy, G.; Keller, P.; Benguigui, L.

    1991-07-01

    We have simultaneously measured, for the first time, the extension of the polymer backbone of a side-chain liquid crystalline polymer and the intensity of the 001 Bragg reflection, which gives the smectic order parameter Psi as a function of temperature in the smectic phase. We have qualitatively demonstrated that the more the smectic phase is ordered, the more the polymer backbone is localized between the mesogenic layers. It is shown that the Landau theory allows us to relate the radius of gyration parallel to the magnetic field of the polymer backbone to the smectic order parameter. We also show that the Renz-Warner theory is suitable at low temperatures.

  9. Preparation and Characterization of Liquid Crystalline Polyurethane/Al2O3/Epoxy Resin Composites for Electronic Packaging

    Directory of Open Access Journals (Sweden)

    Shaorong Lu

    2012-01-01

    Full Text Available Liquid crystalline polyurethane (LCPU/Al2O3/epoxy resin composites were prepared by using LCPU as modifier. The mechanical properties, thermal stability, and electrical properties of the LCPU/Al2O3/epoxy resin composites were investigated systematically. The thermal oxidation analysis indicated that LCPU/Al2O3/epoxy resin composites can sustain higher thermal decomposition temperature. Meanwhile, coefficient of thermal expansion (CTE was also found to decrease with addition of LCPU and nano-Al2O3.

  10. Computer modeling of liquid crystals

    International Nuclear Information System (INIS)

    Al-Barwani, M.S.

    1999-01-01

    In this thesis, we investigate several aspects of the behaviour of liquid crystal molecules near interfaces using computer simulation. We briefly discuss experiment, theoretical and computer simulation studies of some of the liquid crystal interfaces. We then describe three essentially independent research topics. The first of these concerns extensive simulations of a liquid crystal formed by long flexible molecules. We examined the bulk behaviour of the model and its structure. Studies of a film of smectic liquid crystal surrounded by vapour were also carried out. Extensive simulations were also done for a long-molecule/short-molecule mixture, studies were then carried out to investigate the liquid-vapour interface of the mixture. Next, we report the results of large scale simulations of soft-spherocylinders of two different lengths. We examined the bulk coexistence of the nematic and isotropic phases of the model. Once the bulk coexistence behaviour was known, properties of the nematic-isotropic interface were investigated. This was done by fitting order parameter and density profiles to appropriate mathematical functions and calculating the biaxial order parameter. We briefly discuss the ordering at the interfaces and make attempts to calculate the surface tension. Finally, in our third project, we study the effects of different surface topographies on creating bistable nematic liquid crystal devices. This was carried out using a model based on the discretisation of the free energy on a lattice. We use simulation to find the lowest energy states and investigate if they are degenerate in energy. We also test our model by studying the Frederiks transition and comparing with analytical and other simulation results. (author)

  11. Synthesis of Isothianaphthene (ITN and 3,4-Ethylenedioxy-Thiophene (EDOT-Based Low-Bandgap Liquid Crystalline Conjugated Polymers

    Directory of Open Access Journals (Sweden)

    Hiromasa Goto

    2013-05-01

    Full Text Available Copolymers, consisting of isothianaphthene and phenylene derivatives with liquid crystal groups, were synthesized via Migita-Kosugi-Stille polycondensation reaction. IR absorption, UV-vis optical absorption, and PL spectroscopy measurements were carried out. Thermotropic liquid crystallinity of the polymers with bandgap of ~2.5 eV was confirmed.

  12. Effect of organoclay on the orientation and thermal properties of liquid-crystalline polymers

    CSIR Research Space (South Africa)

    Bandyopadhyay, J

    2007-08-01

    Full Text Available in the pure LCP; in the nanocomposites, the polymer chains tended to orient in the direction of the dispersed clay layers. According to the DSC results, during first heating, the first melting peak represents the crystalline to nematic transition and, after...

  13. Magnetic Field Alignment of PS-P4VP: a Non-Liquid Crystalline Coil-Coil Block Copolymer

    Science.gov (United States)

    Rokhlenko, Yekaterina; Zhang, Kai; Larson, Steven; Gopalan, Padma; O'Hern, Corey; Osuji, Chinedum

    2015-03-01

    Magnetic fields provide the ability to control alignment of self-assembled soft materials such as block copolymers. Most prior work in this area has relied on the presence of ordered assemblies of anisotropic liquid crystalline species to ensure sufficient magnetic anisotropy to drive alignment. Recent experiments with poly(styrene-b-4-vinylpyridine), a non-liquid crystalline BCP, however, show field-induced alignment of a lamellar microstructure during cooling across the order-disorder transition. Using in situ x-ray scattering, we examine the roles of field strength and cooling rate on the alignment response of this low MW coil-coil BCP. Alignment is first observed at field strengths as low as 1 Tesla and improves markedly with both increasing field strength and slower cooling. We present a geometric argument to illustrate the origin of a finite, non-trivial magnetic susceptibility anisotropy for highly stretched surface-tethered polymer chains and corroborate this using coarse-grained molecular dynamics simulations. We rationalize the magnetic field response of the system in terms of the mobility afforded by the absence of entanglements, the intrinsic anisotropy resulting from the stretched polymer chains and sterically constrained conjugated rings, and the large grain size in these low molecular weight materials.

  14. Self-assembled liquid crystalline nanoparticles as a novel ophthalmic delivery system for dexamethasone: Improving preocular retention and ocular bioavailability.

    Science.gov (United States)

    Gan, Li; Han, Shun; Shen, Jinqiu; Zhu, Jiabi; Zhu, Chunliu; Zhang, Xinxin; Gan, Yong

    2010-08-30

    The object of this study was to design novel self-assembled liquid crystalline nanoparticles (cubosomes) as an ophthalmic delivery system for dexamethasone (DEX) to improve its preocular retention and ocular bioavailability. DEX cubosome particles were produced by fragmenting a cubic crystalline phase of monoolein and water in the presence of stabilizer Poloxamer 407. Small angle X-ray diffraction (SAXR) profiles revealed its internal structure as Pn3m space group, indicating the diamond cubic phase. In vitro, the apparent permeability coefficient of DEX administered in cubosomes exhibited a 4.5-fold (F1) and 3.5-fold (F2) increase compared to that of Dex-Na phosphate eye drops. Preocular retention studies revealed that the retention of cubosomes was significantly longer than that of solution and carbopol gel, with AUC(0-->180min) of Rh B cubosomes being 2-3-fold higher than that of the other two formulations. In vivo pharmacokinetics in aqueous humor was evaluated by microdialysis, which indicated a 1.8-fold (F1) increase in AUC(0-->240min) of DEX administered in cubosomes relative to that of Dex-Na phosphate eye drops, with about an 8-fold increase compared to that of DEX suspension. Corneal cross-sections after incubation with DEX cubosomes demonstrated an unaffected corneal structure and tissue integrity, which indicated the good biocompatibility of DEX cubosomes. In conclusion, self-assembled liquid crystalline nanoparticles might represent a promising vehicle for effective ocular drug delivery. Crown Copyright 2010. Published by Elsevier B.V. All rights reserved.

  15. Minimalistic Liquid-Assisted Route to Highly Crystalline α-Zirconium Phosphate.

    Science.gov (United States)

    Cheng, Yu; Wang, Xiaodong Tony; Jaenicke, Stephan; Chuah, Gaik-Khuan

    2017-08-24

    Zirconium phosphates have potential applications in areas of ion exchange, catalysis, photochemistry, and biotechnology. However, synthesis methodologies to form crystalline α-zirconium phosphate (Zr(HPO 4 ) 2 ⋅H 2 O) typically involve the use of excess phosphoric acid, addition of HF or oxalic acid and long reflux times or hydrothermal conditions. A minimalistic sustainable route to its synthesis has been developed by using only zirconium oxychloride and concentrated phosphoric acid to form highly crystalline α-zirconium phosphate within hours. The morphology can be changed from platelets to rod-shaped particles by fluoride addition. By varying the temperature and time, α-zirconium phosphate with particle sizes from nanometers to microns can be obtained. Key features of this minimal solvent synthesis are the excellent yields obtained with high atom economy under mild conditions and ease of scalability. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II

    Science.gov (United States)

    Limmer, David T.; Chandler, David

    2013-06-01

    This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys. 135, 134503 (2011), 10.1063/1.3643333 and preprint arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light.

  17. The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II

    International Nuclear Information System (INIS)

    Limmer, David T.; Chandler, David

    2013-01-01

    This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys.135, 134503 (2011) and preprint http://arxiv.org/abs/arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light

  18. The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II

    Energy Technology Data Exchange (ETDEWEB)

    Limmer, David T.; Chandler, David, E-mail: chandler@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States)

    2013-06-07

    This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys.135, 134503 (2011) and preprint http://arxiv.org/abs/arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light.

  19. The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II.

    Science.gov (United States)

    Limmer, David T; Chandler, David

    2013-06-07

    This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys. 135, 134503 (2011) and preprint arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light.

  20. New theories for smectic and nematic liquid-crystal polymers: Backbone LCPs [liquid crystalline polymers] and their mixtures and side-chain LCPs

    International Nuclear Information System (INIS)

    Dowell, F.

    1987-01-01

    A summary of predictions and explanations from statistical-physics theories for both backbone and side-chain liquid crystalline polymers (LCPs) and for mixtures with backbone LCPs are presented. Trends in the thermodynamic and molecular ordering properties have been calculated as a function of pressure, density, temperature, and molecule chemical structures (including degree of polymerization and the following properties of the chemical structures of the repeat units: lengths and shapes, intra-chain rotation energies, dipole moments, site-site polarizabilities and Lennard-Jones potentials, etc.) in nematic and multiple smectic-A LC phases and in the isotropic liquid phase. The theoretical results are found to be in good agreement with existing experimental data. These theories can also be applied to combined LCPs. Since these theories have no ad hoc or arbitrarily adjustable parameters, these theories can be used to design new LCPs and new solvents as well as to predict and explain properties. 27 refs., 4 tabs

  1. Mean field diffusion models for precipitation in crystalline GaAs including surface tension and bulk stresses

    Energy Technology Data Exchange (ETDEWEB)

    Dreyer, Wolfgang [Weierstrass-Institut fuer Angewandte Analysis und Stochastik (WIAS) im Forschungsverbund Berlin e.V. (Germany); Kimmerle, Sven-Joachim [Humboldt-Univ. Berlin (Germany). Dept. of Mathematics

    2009-07-01

    Based on a thermodynamically consistent model for precipitation in gallium arsenide crystals including surface tension and bulk stresses by Dreyer and Duderstadt, we propose different mathematical models to describe the size evolution of liquid droplets in a crystalline solid. The first class of models treats the diffusion-controlled regime of interface motion, while the second class is concerned with the interface-controlled regime of interface motion. Our models take care of conservation of mass and substance. We consider homogenised models, where different length scales of the experimental situation have been exploited in order to simplify the equations. These homogenised models generalise the well-known Lifshitz-Slyozov-Wagner model for Ostwald ripening. Mean field models capture the main properties of our system and are well adapted for numerics and further analysis. Numerical evidence suggests in which case which one of the two regimes might be appropriate to the experimental situation. (orig.)

  2. Effects of molecular elongation on liquid crystalline phase behaviour: isotropic-nematic transition

    Science.gov (United States)

    Singh, Ram Chandra; Ram, Jokhan

    2003-08-01

    We present the density-functional approach to study the isotropic-nematic transitions and calculate the values of freezing parameters of the Gay-Berne liquid crystal model, concentrating on the effects of varying the molecular elongation, x0. For this, we have solved the Percus-Yevick integral equation theory to calculate the pair-correlation functions of a fluid the molecules of which interact via a Gay-Berne pair potential. These results have been used in the density-functional theory as an input to locate the isotropic-nematic transition and calculate freezing parameters for a range of length-to-width parameters 3.0⩽ x0⩽4.0 at reduced temperatures 0.95 and 1.25. We observed that as x0 is increased, the isotropic-nematic transition is seen to move to lower density at a given temperature. We find that the density-functional theory is good to study the freezing transitions in such fluids. We have also compared our results with computer simulation results wherever they are available.

  3. Effect of multilactate chiral part of liquid crystalline molecule on mesomorphic behaviour

    Czech Academy of Sciences Publication Activity Database

    Bubnov, Alexej M.; Novotná, Vladimíra; Hamplová, Věra; Kašpar, Miroslav; Glogarová, Milada

    2008-01-01

    Roč. 892, 1-3 (2008), 151-157 ISSN 0022-2860 R&D Projects: GA MŠk OC 175; GA AV ČR IAA100100710 Institutional research plan: CEZ:AV0Z10100520 Keywords : lactic acid derivative * liquid crystal * ferroelectric liquid crystal * antiferroelectric phase * hexatic phase * keto group * lactate group Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.594, year: 2008

  4. Polyamine structural effects on the induction and stabilization of liquid crystalline DNA: potential applications to DNA packaging, gene therapy and polyamine therapeutics.

    Science.gov (United States)

    Saminathan, M; Thomas, Thresia; Shirahata, Akira; Pillai, C K S; Thomas, T J

    2002-09-01

    DNA undergoes condensation, conformational transitions, aggregation and resolubilization in the presence of polyamines, positively charged organic molecules present in all cells. Under carefully controlled environmental conditions, DNA can also transform to a liquid crystalline state in vitro. We undertook the present work to examine the ability of spermidine, N4-methylspermidine, spermine, N1-acetylspermine and a group of tetramine, pentamine and hexamine analogs of spermine to induce and stabilize liquid crystalline DNA. Liquid crystalline textures were identified under a polarizing microscope. In the absence of polyamines, calf thymus DNA assumed a diffused, planar cholesteric phase with entrapped bubbles when incubated on a glass slide at 37 degrees C. In the presence of spermidine and spermine, the characteristic fingerprint textures of the cholesteric phase, adopting a hexagonal order, were obtained. The helical pitch was 2.5 micro m. The final structures were dendrimeric and crystalline when DNA was treated with spermine homologs and bis(ethyl) derivatives. A cholesteric structure was observed when DNA was treated with a hexamine at 37 degrees C. This structure changed to a hexagonal dendrimer with fluidity on prolonged incubation. These data show a structural specificity effect of polyamines on liquid crystalline phase transitions of DNA and suggest a possible physiological function of natural polyamines.

  5. Modeling Textural Processes during Self-Assembly of Plant-Based Chiral-Nematic Liquid Crystals

    Directory of Open Access Journals (Sweden)

    Yogesh K. Murugesan

    2010-12-01

    Full Text Available Biological liquid crystalline polymers are found in cellulosic, chitin, and DNA based natural materials. Chiral nematic liquid crystalline orientational order is observed frozen-in in the solid state in plant cell walls and is known as a liquid crystal analogue characterized by a helicoidal plywood architecture. The emergence of the plywood architecture by directed chiral nematic liquid crystalline self assembly has been postulated as the mechanism that leads to optimal cellulose fibril organization. In natural systems, tissue growth and development takes place in the presence of inclusions and secondary phases leaving behind characteristic defects and textures, which provide a unique testing ground for the validity of the liquid crystal self-assembly postulate. In this work, a mathematical model, based on the Landau-de Gennes theory of liquid crystals, is used to simulate defect textures arising in the domain of self assembly, due to presence of secondary phases representing plant cells, lumens and pit canals. It is shown that the obtained defect patterns observed in some plant cell walls are those expected from a truly liquid crystalline phase. The analysis reveals the nature and magnitude of the viscoelastic material parameters that lead to observed patterns in plant-based helicoids through directed self-assembly. In addition, the results provide new guidance to develop biomimetic plywoods for structural and functional applications.

  6. Influence of the nematic order on the rheology and conformation of stretched comb-like liquid crystalline polymers

    Science.gov (United States)

    Fourmaux-Demange, V.; Brûlet, A.; Boué, F.; Davidson, P.; Keller, P.; Cotton, J. P.

    2000-04-01

    We have studied the rheology and the conformation of stretched comb-like liquid-crystalline polymers. Both the influence of the comb-like structure and the specific effect of the nematic interaction on the dynamics are investigated. For this purpose, two isomers of a comb-like polymetacrylate polymer, of well-defined molecular weights, were synthesized: one displays a nematic phase over a wide range of temperature, the other one has only an isotropic phase. Even with high degrees of polymerization N, between 40 and 1000, the polymer chains studied were not entangled. The stress-strain curves during the stretching and relaxation processes show differences between the isotropic and nematic comb-like polymers. They suggest that, in the nematic phase, the chain dynamics is more cooperative than for a usual linear polymer. Small-angle neutron scattering has been used in order to determine the evolution of the chain conformation after stretching, as a function of the duration of relaxation t_r. The conformation can be described with two parameters only: λ_p, the global deformation of the polymer chain, and p, the number of statistical units of locally relaxed sub-chains. For the comb-like polymer, the chain deformation is pseudo-affine: λ_p is always smaller than λ (the deformation ratio of the whole sample). In the isotropic phase, λ_p has a constant value, while p increases as t_r. This latter behavior is not that expected for non-entangled chains, in which p varies as {t_r}^{1/2} (Rouse model). In the nematic phase, λ_p decreases as a stretched exponential function of t_r, while p remains constant. The dynamics of the comb-like polymers is discussed in terms of living clusters from which junctions are produced by interactions between side chains. The nematic interaction increases the lifetime of these junctions and, strikingly, the relaxation is the same at all scales of the whole polymer chain.

  7. Enhanced thermal and mechanical properties of epoxy composites by mixing thermotropic liquid crystalline epoxy grafted graphene oxide

    Directory of Open Access Journals (Sweden)

    B. Qi

    2014-07-01

    Full Text Available Graphene oxide (GO sheets were chemically grafted with thermotropic liquid crystalline epoxy (TLCP. Then we fabricated composites using TLCP-g-GO as reinforcing filler. The mechanical properties and thermal properties of composites were systematically investigated. It is found that the thermal and mechanical properties of the composites are enhanced effectively by the addition of fillers. For instance, the composites containing 1.0 wt% of TLCP-g-GO present impact strength of 51.43 kJ/m2, the tensile strength of composites increase from 55.43 to 80.85 MPa, the flexural modulus of the composites increase by more than 48%. Furthermore, the incorporation of fillers is effective to improve the glass transition temperature and thermal stability of the composites. Therefore, the presence of the TLCP-g-GO in the epoxy matrix could make epoxy not only stronger but also tougher.

  8. Entrapment of curcumin into monoolein-based liquid crystalline nanoparticle dispersion for enhancement of stability and anticancer activity

    Directory of Open Access Journals (Sweden)

    Baskaran R

    2014-06-01

    Full Text Available Rengarajan Baskaran,1 Thiagarajan Madheswaran,2 Pasupathi Sundaramoorthy,1 Hwan Mook Kim,1 Bong Kyu Yoo1 1College of Pharmacy, Gachon University, Incheon, South Korea; 2College of Pharmacy Yeungnam University, Gyeongsan, South Korea Abstract: Despite the promising anticancer potential of curcumin, its therapeutic application has been limited, owing to its poor solubility, bioavailability, and chemical fragility. Therefore, various formulation approaches have been attempted to address these problems. In this study, we entrapped curcumin into monoolein (MO-based liquid crystalline nanoparticles (LCNs and evaluated the physicochemical properties and anticancer activity of the LCN dispersion. The results revealed that particles in the curcumin-loaded LCN dispersion were discrete and monodispersed, and that the entrapment efficiency was almost 100%. The stability of curcumin in the dispersion was surprisingly enhanced (about 75% of the curcumin survived after 45 days of storage at 40°C, and the in vitro release of curcumin was sustained (10% or less over 15 days. Fluorescence-activated cell sorting (FACS analysis using a human colon cancer cell line (HCT116 exhibited 99.1% fluorescence gating for 5 µM curcumin-loaded LCN dispersion compared to 1.36% for the same concentration of the drug in dimethyl sulfoxide (DMSO, indicating markedly enhanced cellular uptake. Consistent with the enhanced cellular uptake of curcumin-loaded LCNs, anticancer activity and cell cycle studies demonstrated apoptosis induction when the cells were treated with the LCN dispersion; however, there was neither noticeable cell death nor significant changes in the cell cycle for the same concentration of the drug in DMSO. In conclusion, entrapping curcumin into MO-based LCNs may provide, in the future, a strategy for overcoming the hurdles associated with both the stability and cellular uptake issues of the drug in the treatment of various cancers. Keywords: liquid

  9. Beyer's non-linearity parameter (B/A) in benzylidene aniline Schiff base liquid crystalline systems

    International Nuclear Information System (INIS)

    Nagi Reddy, M.V.V.; Pisipati, V.G.K.M.; Madhavi Latha, D.; Datta Prasad, P.V.

    2011-01-01

    The non-linearity parameter B/A is estimated for a number of liquid crystal materials of the type N-(p-n-alkoxy benzylidene)-p-n-alkyl anilines, popularly known as nO.m, where n and m are the aliphatic chains on either side of the rigid core, which can be varied from 1 to 18 to realize a number of LC materials with a variety LC phase variants. The B/A values are computed from both density and sound velocity data following standard relations reported in literature. This systematic study in a homologous series provides an opportunity to study how this parameter behaves with (1) either the alkoxy and/or alkyl chain number, (2) with the total chain number (n+m), (3) with increase in molecular weight and (4) whether the linear relations reported in literature either with αT [thermal expansion coefficient (α) and temperature (T)] and sound velocity (u) will hold good or not and if so to what extent. The results are discussed with the body of data available in literature on liquids, liquid mixtures and other LC materials. -- Research highlights: → The Bayer's non-linearity parameter (B/A) is estimated for the first time for a number liquid crystal materials of the type N-(p-n-alkoxy benzylidene)-p-nalkyl anilines. → The magnitude of B/A estimated from sound velocity data is higher compared to that estimated thermal expansion data. → The B/A value decreases with increase in molecular weight with an even odd fashion and reaches a minimum value and saturates. → These studies reveal that both the thermal expansion coefficient and sound velocity are the tools to estimate the non-linear parameter B/A in the case of liquid crystals.

  10. Directed self-assembly of liquid crystalline blue-phases into ideal single-crystals

    Science.gov (United States)

    Martínez-González, Jose A.; Li, Xiao; Sadati, Monirosadat; Zhou, Ye; Zhang, Rui; Nealey, Paul F.; de Pablo, Juan J.

    2017-06-01

    Chiral nematic liquid crystals are known to form blue phases--liquid states of matter that exhibit ordered cubic arrangements of topological defects. Blue-phase specimens, however, are generally polycrystalline, consisting of randomly oriented domains that limit their performance in applications. A strategy that relies on nano-patterned substrates is presented here for preparation of stable, macroscopic single-crystal blue-phase materials. Different template designs are conceived to exert control over different planes of the blue-phase lattice orientation with respect to the underlying substrate. Experiments are then used to demonstrate that it is indeed possible to create stable single-crystal blue-phase domains with the desired orientation over large regions. These results provide a potential avenue to fully exploit the electro-optical properties of blue phases, which have been hindered by the existence of grain boundaries.

  11. Effect of chiral photosensitive liquid crystalline dopants on theperformance of organic solar cells

    Czech Academy of Sciences Publication Activity Database

    Iwan, A.; Boharewicz, B.; Tazbir, I.; Hamplová, Věra; Bubnov, Alexej

    2015-01-01

    Roč. 104, Feb (2015), s. 53-60 ISSN 0038-1101 R&D Projects: GA MŠk 7AMB13PL041; GA ČR GA13-14133S; GA MŠk(CZ) LD14007 Grant - others:AVČR(CZ) M100101204 Institutional support: RVO:68378271 Keywords : organic solar cell * composite with liquid crystal Subject RIV: CG - Electrochemistry Impact factor: 1.345, year: 2015

  12. Molecular tilt near nanoparticles in the smectic A phase of de Vries liquid-crystalline compound

    Czech Academy of Sciences Publication Activity Database

    Lejček, Lubor; Novotná, Vladimíra; Glogarová, Milada

    2014-01-01

    Roč. 89, č. 1 (2014), "012505-1"-"012505-6" ISSN 1539-3755 R&D Projects: GA ČR(CZ) GAP204/11/0723 Institutional support: RVO:68378271 Keywords : liquid crystals * smectic phases * nanoparticles * deVries behaviour Subject RIV: JJ - Other Materials Impact factor: 2.288, year: 2014 http://pre. aps .org/abstract/PRE/v89/i1/e012505

  13. Unique effect of the electric field on a new liquid crystalline lactic acid derivative

    Czech Academy of Sciences Publication Activity Database

    Novotná, Vladimíra; Glogarová, Milada; Kašpar, Miroslav; Hamplová, Věra; Lejček, Lubor; Pociecha, D.

    2015-01-01

    Roč. 11, č. 23 (2015), s. 4649-4657 ISSN 1744-683X R&D Projects: GA ČR GA13-14133S; GA ČR(CZ) GA15-02986S Grant - others:AV ČR(CZ) M100101211 Institutional support: RVO:68378271 Keywords : liquid crystals * TGBA phase * Frederiks transition Subject RIV: JJ - Other Materials Impact factor: 3.798, year: 2015

  14. Molecular structure of the discotic liquid crystalline phase of hexa-peri-hexabenzocoronene/oligothiophene hybrid and their charge transport properties

    International Nuclear Information System (INIS)

    Bag, Saientan; Maingi, Vishal; Maiti, Prabal K.; Yelk, Joe; Glaser, Matthew A.; Clark, Noel A.; Walba, David M.

    2015-01-01

    Using atomistic molecular dynamics simulation, we study the discotic columnar liquid crystalline (LC) phases formed by a new organic compound having hexa-peri-Hexabenzocoronene (HBC) core with six pendant oligothiophene units recently synthesized by Nan Hu et al. [Adv. Mater. 26, 2066 (2014)]. This HBC core based LC phase was shown to have electric field responsive behavior and has important applications in organic electronics. Our simulation results confirm the hexagonal arrangement of columnar LC phase with a lattice spacing consistent with that obtained from small angle X-ray diffraction data. We have also calculated various positional and orientational correlation functions to characterize the ordering of the molecules in the columnar arrangement. The molecules in a column are arranged with an average twist of 25° having an average inter-molecular separation of ∼5 Å. Interestingly, we find an overall tilt angle of 43° between the columnar axis and HBC core. We also simulate the charge transport through this columnar phase and report the numerical value of charge carrier mobility for this liquid crystal phase. The charge carrier mobility is strongly influenced by the twist angle and average spacing of the molecules in the column

  15. Atomic force and optical near-field microscopic investigations of polarization holographic gratings in a liquid crystalline azobenzene side-chain polyester

    DEFF Research Database (Denmark)

    Ramanujam, P.S.; Holme, N.C.R.; Hvilsted, S.

    1996-01-01

    Atomic force and scanning near-field optical microscopic investigations have been carried out on a polarization holographic grating recorded in an azobenzene side-chain Liquid crystalline polyester. It has been found that immediately following laser irradiation, a topographic surface grating...

  16. PEGylation of Phytantriol-Based Lyotropic Liquid Crystalline Particles-The Effect of Lipid Composition, PEG Chain Length, and Temperature on the Internal Nanostructure

    DEFF Research Database (Denmark)

    Nilsson, Christa; Ostergaard, Jesper; Larsen, Susan Weng

    2014-01-01

    of these lipidic nonlamellar liquid crystalline particles by using DSPE-mPEGs with three different block lengths of the hydrophilic PEG segment. The effects of lipid composition, PEG chain length, and temperature on the morphology and internal nanostructure of these self-assembled lipidic aqueous dispersions based...

  17. On the “Tertiary Structure” of Poly-Carbenes; Self-Assembly of sp3-Carbon-Based Polymers into Liquid-Crystalline Aggregates

    NARCIS (Netherlands)

    Franssen, N.G.M.; Ensing, B.; Hegde, M.; Dingemans, T.J.; Norder, B.; Picken, S.J.; Alberda van Ekenstein, G.O.R.; van Eck, E.R.H.; Elemans, J.A.A.W; Vis, M.; Reek, J.N.H.; de Bruin, B.

    2013-01-01

    The self-assembly of poly(ethylidene acetate) (st-PEA) into van der Waals-stabilized liquid-crystalline (LC) aggregates is reported. The LC behavior of these materials is unexpected, and unusual for flexible sp(3)-carbon backbone polymers. Although the dense packing of polar ester functionalities

  18. Design of advanced multicomponent ferroelectric liquid crystalline mixtures with submicrometre helical pitch

    Czech Academy of Sciences Publication Activity Database

    Kurp, K.; Czerwiński, M.; Tykarska, M.; Bubnov, Alexej

    2017-01-01

    Roč. 44, č. 4 (2017), s. 748-756 ISSN 0267-8292 R&D Projects: GA MŠk 7AMB13PL041; GA MŠk(CZ) LD14007; GA ČR GA15-02843S Grant - others:COST Association EU(XE) COST Action IC1208 Institutional support: RVO:68378271 Keywords : ferroelectric liquid crystal * self-assembling materials * submicrometre helical pitch * room temperature mixture * switching time Subject RIV: JJ - Other Materials OBOR OECD: Nano-materials (production and properties) Impact factor: 2.661, year: 2016

  19. Electro-optic and dielectric properties of new binary ferroelectric and antiferroelectric liquid crystalline mixtures

    Czech Academy of Sciences Publication Activity Database

    Fitas, J.; Marzec, M.; Kurp, K.; Żurowska, M.; Tykarska, M.; Bubnov, Alexej

    2017-01-01

    Roč. 44, č. 9 (2017), s. 1468-1476 ISSN 0267-8292 R&D Projects: GA MŠk(CZ) LD14007; GA ČR GA15-02843S Grant - others:EU - ICT(XE) COST Action IC1208 Institutional support: RVO:68378271 Keywords : liquid crystals * ferroelectric and antiferroelectric phase * binary mixture * dielectric spectroscopy * switching time * tilt angle Subject RIV: JJ - Other Materials OBOR OECD: Nano-materials (production and properties) Impact factor: 2.661, year: 2016

  20. Dielectric behaviour of the composite system: multiwall carbon nanotubes dispersed in ferroelectric liquid crystalline material

    Czech Academy of Sciences Publication Activity Database

    Shukla, R.K.; Raina, K.K.; Hamplová, Věra; Kašpar, Miroslav; Bubnov, Alexej

    2011-01-01

    Roč. 84, 9-10 (2011), 850-857 ISSN 0141-1594 R&D Projects: GA AV ČR IAA100100911; GA AV ČR(CZ) GA202/09/0047; GA ČR(CZ) GAP204/11/0723 Grant - others:RFASI(RU) 02.740.11.5166 Institutional research plan: CEZ:AV0Z10100520 Keywords : ferroelectric liquid crystal * multiwall carbon nanotube * composite * mesomorphic property * dielectric spectroscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.006, year: 2011

  1. Antiferroelectric phase in liquid crystalline compounds with azo group in their molecular core

    Czech Academy of Sciences Publication Activity Database

    Kašpar, Miroslav; Novotná, Vladimíra; Hamplová, Věra; Podoliak, Natalia; Nonnenmacher, D.; Giesselmann, F.; Glogarová, Milada

    2011-01-01

    Roč. 38, č. 3 (2011), s. 309-315 ISSN 0267-8292 R&D Projects: GA AV ČR IAA100100911; GA AV ČR(CZ) GA202/09/0047 Grant - others:German Czech bilateral program(DE) D4-CZ5/2010-2011; GA UK(CZ) SVV-2011-263303 Institutional research plan: CEZ:AV0Z10100520 Keywords : liquid crystals * antiferroelectricity * azo linkage group * photosensitivity Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.858, year: 2011

  2. Structure/Property Relationships of Siloxane-Based Liquid Crystalline Materials

    Science.gov (United States)

    1992-05-01

    1974). (6) Goossens , N.J.,., Mol. Cryst. Liq. Cryst., 12,237-244(1971). (7) Gray, G.W. and Goodby, J.W.G., Smectic Liquid Crystals- Textures and...pp 30-105, (1989). 42 (59) Richards , R.D.C., Hawthorne, W.D., Hill, J.S., White, M.S., Lacey, D., Semlyen, J.A., Gray, G.W., and Kendrick, T.C., J...946(1985). (30) Davidson, P. and Levelut, A.M., J. Phys., 49, 689-695(1988). (31) Richards , R.D.C., Hawthorne, W.D., Hill, J.S., White, M.S., Lacey

  3. Liquid crystalline phases in suspensions of pigments in non-polar solvents

    Science.gov (United States)

    Klein, Susanne; Richardson, Robert M.; Eremin, Alexey

    We will discuss colloid suspensions of pigments and compare their electro-optic properties with those of traditional dyed low molecular weight liquid crystal systems. There are several potential advantages of colloidal suspensions over low molecular weight liquid crystal systems: a very high contrast because of the high orientational order parameter of suspensions of rod shaped nano-particles, the excellent light fastness of pigments as compared to dyes and high colour saturations resulting from the high loading of the colour stuff. Although a weak `single-particle' electro-optic response can be observed in dilute suspensions, the response is very much enhanced when the concentration of the particles is sufficient to lead to a nematic phase. Excellent stability of suspensions is beneficial for experimental observation and reproducibility, but it is a fundamental necessity for display applications. We therefore discuss a method to achieve long term stability of dispersed pigments and the reasons for its success. Small angle X-ray scattering was used to determine the orientational order parameter of the suspensions as a function of concentration and the dynamic response to an applied electric field. Optical properties were investigated for a wide range of pigment concentrations. Electro-optical phenomena, such as field-induced birefringence and switching, were characterised. In addition, mixtures of pigment suspensions with small amounts of ferrofluids show promise as future magneto-optical materials.

  4. Unusual Photo-Induced Behaviour in a Side Chain Liquid Crystalline Azo-Polyester

    DEFF Research Database (Denmark)

    López, D; Rodríguez, F.J.; Sánchez, C.

    2006-01-01

    An unusual behaviour has been observed in the photo-indueed response of an azobenzene side chain liquid erystalline polyester (P6d4). Room temperature irradiation with linearly polarised 488 nm light does not induce any birefringence (An) in films of this polymer that have been quenehed from...... the isotropie state. However, using the same irradiation conditions An is indueed in quenehed films that have been kept in darkness for a few minutes. Besides, no photo-induced An is observed in films irradiated with 488 nm light that have been previously irradiated with UV light. In this ease, An can...... be reeorded if the UV irradiated films have been kept in darkness for several hours. In another set of experiments performed with the P6d4 polymer, irradiation with high intensity linearly polarised 488 nm light induces an initial increase of An and then it goes back to zero. Subsequent irradiation...

  5. A charge transfer complex nematic liquid crystalline gel with high electrical conductivity

    International Nuclear Information System (INIS)

    Bhargavi, R.; Nair, Geetha G.; Krishna Prasad, S.; Majumdar, R.; Bag, Braja G.

    2014-01-01

    We describe the rheological, dielectric and elastic properties of a nematic liquid crystal gel created using an anthrylidene derivative of arjunolic acid, a chiral triterpenoid, obtained from the extracts of the wood of Terminalia arjuna. In this novel gel, having the electron-donor and acceptor components as minority constituents, the gelation and strengthening of charge-transfer complex (CTC) formation are seen to be occurring concomitantly. In addition to being mechanically strong with a large storage modulus, the gel with the maximized CTC exhibits Frank bend elastic constant values that approach nanonewton levels. The highlight of the study is the observation of 4–5 orders of magnitude increase in electrical conductivity for this gel, a value that is higher than even in the CT complexes of 2-d ordered columnar structures. A further important advantage of the present system over the columnar complex is that the high conductivity is seen for ac probing also, and owing to the nematic nature can be switched between its anisotropic limits. Some of these features are ascribed to a specific molecular packing architecture, which reduces the trapping of the charge carriers.

  6. A charge transfer complex nematic liquid crystalline gel with high electrical conductivity

    Science.gov (United States)

    Bhargavi, R.; Nair, Geetha G.; Krishna Prasad, S.; Majumdar, R.; Bag, Braja G.

    2014-10-01

    We describe the rheological, dielectric and elastic properties of a nematic liquid crystal gel created using an anthrylidene derivative of arjunolic acid, a chiral triterpenoid, obtained from the extracts of the wood of Terminalia arjuna. In this novel gel, having the electron-donor and acceptor components as minority constituents, the gelation and strengthening of charge-transfer complex (CTC) formation are seen to be occurring concomitantly. In addition to being mechanically strong with a large storage modulus, the gel with the maximized CTC exhibits Frank bend elastic constant values that approach nanonewton levels. The highlight of the study is the observation of 4-5 orders of magnitude increase in electrical conductivity for this gel, a value that is higher than even in the CT complexes of 2-d ordered columnar structures. A further important advantage of the present system over the columnar complex is that the high conductivity is seen for ac probing also, and owing to the nematic nature can be switched between its anisotropic limits. Some of these features are ascribed to a specific molecular packing architecture, which reduces the trapping of the charge carriers.

  7. Oxidative stress of crystalline lens in rat menopausal model

    OpenAIRE

    Acer, Semra; Pekel, Gökhan; Küçükatay, Vural; Karabulut, Aysun; Yağcı, Ramazan; Çetin, Ebru Nevin; Akyer, Şahika Pınar; Şahin, Barbaros

    2016-01-01

    ABSTRACT Purpose: To evaluate lenticular oxidative stress in rat menopausal models. Methods: Forty Wistar female albino rats were included in this study. A total of thirty rats underwent oophorectomy to generate a menopausal model. Ten rats that did not undergo oophorectomy formed the control group (Group 1). From the rats that underwent oophorectomy, 10 formed the menopause control group (Group 2), 10 were administered a daily injection of methylprednisolone until the end of the study (Gro...

  8. Competitive concurrence of surface wrinkling and dewetting of liquid crystalline polymer films on non-wettable substrates.

    Science.gov (United States)

    Song, Sung E; Choi, Gwan H; Yi, Gi-Ra; Yoo, Pil J

    2017-11-01

    Polymeric thin films coated on non-wettable substrates undergo film-instabilities, which are usually manifested as surface deformation in the form of dewetting or wrinkling. The former takes place in fluidic films, whereas the latter occurs in solid films. Therefore, there have rarely been reports of systems involving simultaneous deformations of dewetting and wrinkling. In this study, we propose polymeric thin films of liquid crystalline (LC) mesogens prepared on a non-wettable Si substrate and apply a treatment of plasma irradiation to form a thin polymerized layer at the surface. The resulting compressive stress generated in the surface region drives the formation of wrinkles, while at the same time, dipolar attraction between LC molecules induces competitive cohesive dewetting. Intriguing surface structures were obtained whereby dewetting-like hole arrays are nested inside the randomly propagated wrinkles. The structural features are readily controlled by the degree of surface cross-linking, hydrophilicity of the substrates, and the LC film thickness. In particular, dewetting of LC mesogens is observed to be restricted to occur at the trough regions of wrinkles, exhibiting the typical behavior of geometrically confined dewetting. Finally, wrinkling-dewetting mixed structures are separated from the substrate in the form of free standing films to demonstrate the potential applicability as membranes.

  9. Electrostatic Effects in Phase Transitions of Biomembranes between Cubic Phases and Lamellar Liquid-Crystalline (Lα) phase

    Science.gov (United States)

    Masum, Shah Md.; Li, Shu Jie; Tamba, Yukihiro; Yamashita, Yuko; Yamazaki, Masahito

    2004-04-01

    Elucidation of the mechanisms of transitions between cubic phase and liquid-crystalline (Lα) phase, and between different IPMS cubic phases, are essential for understanding of dynamics of biomembranes and topological transformation of lipid membranes. Recently, we found that electrostatic interactions due to surface charges of lipid membranes induce transition between cubic phase and Lα phase, and between different IPMS cubic phases. As electrostatic interactions increase, the most stable phase of a monoolein (MO) membrane changes: Q224 ⇒ Q229 ⇒ Lα. We also found that a de novo designed peptide partitioning into electrically neutral lipid membrane changed the phase stability of the MO membranes. As peptide-1 concentration increased, the most stable phase of a MO membrane changes: Q224 ⇒ Q229 ⇒Lα. In both cases, the increase in the electrostatic repulsive interaction greatly reduced the absolute value of spontaneous curvature of the MO monolayer membrane. We also investigated factors such as poly (L-lysine) and osmotic stress to control structure and phase stability of DOPA/MO membranes. Based on these results, we discuss the mechanism of the effect of electrostatic interactions on the stability of cubic phase.

  10. Micromechanical modeling of the elasto-viscoplastic bahavior of semi-crystalline polymers

    NARCIS (Netherlands)

    Dommelen, van J.A.W.; Parks, D.M.; Boyce, M.C.; Brekelmans, W.A.M.; Baaijens, F.P.T.

    2003-01-01

    A micromechanically-based constitutive model for the elasto-viscoplastic deformationand texture evolution of semi-crystalline polymers is developed. The modelidealizes the microstructure to consist of an aggregate of two-phase layered compositeinclusions. A new framework for the composite inclusion

  11. MARTINI Coarse-Grained Model for Crystalline Cellulose Microfibers

    NARCIS (Netherlands)

    Lopez, Cesar A.; Bellesia, Giovanni; Redondo, Antonio; Langan, Paul; Chundawat, Shishir P. S.; Dale, Bruce E.; Marrink, Siewert J.; Gnanakaran, S.

    2015-01-01

    Commercial-scale biofuel production requires a deep understanding of the structure and dynamics of its principal target: cellulose. However, an accurate description and modeling of this carbohydrate structure at the mesoscale remains elusive, particularly because of its overwhelming length scale and

  12. Improved ionic model of liquid uranium dioxide

    NARCIS (Netherlands)

    Gryaznov, [No Value; Iosilevski, [No Value; Yakub, E; Fortov, [No Value; Hyland, GJ; Ronchi, C

    The paper presents a model for liquid uranium dioxide, obtained by improving a simplified ionic model, previously adopted to describe the equation of state of this substance [1]. A "chemical picture" is used for liquid UO2 of stoichiometric and non-stoichiometric composition. Several ionic species

  13. A nanostructured liquid crystalline formulation of 20(S)-protopanaxadiol with improved oral absorption.

    Science.gov (United States)

    Jin, Xin; Zhang, Zhen-Hai; Li, Song-Lin; Sun, E; Tan, Xiao-Bin; Song, Jie; Jia, Xiao-Bin

    2013-01-01

    As with many other anti-cancer agents, 20(S)-protopanaxadiol (PPD) has a low oral absorption. In this study, in order to improve the oral bioavailability of PPD, the cubic nanoparticles that it contains were used to enhance absorption. Therefore, the cubic nanoparticle loaded PPD were prepared through the fragmentation of the glyceryl monoolein (GMO)/poloxamer 407 bulk cubic gel and were verified by transmission electron microscope, small angle X-ray scattering and differential scanning calorimetry. The in vitro release of 20(S)-protopanaxadiol from these nanoparticles was less than 5% at 12h. And then Caco-2 cell monolayer model was used to evaluate the absorption of PPD in vitro. Meanwhile the rat intestinal perfusion model and bioavailability were also estimated in vivo. The results showed that, in the Caco-2 cell model, the PPD-cubosome could increase the permeability values from the apical (AP) to the basolateral (BL) of PPD at 53%. The result showed that the four-site rat intestinal perfusion model was consistent with the Caco-2 cell model. And the result of a pharmacokinetic study in rats showed that the relative bioavailability of the PPD-cubosome (AUC(0-∞)) compared with the raw PPD (AUC(0-∞)) was 169%. All the results showed that the PPD-cubosome enhanced bioavailability was likely due to the increased absorption by the cubic nanoparticles rather than by the improved release. Hence, the cubic nanoparticles may be a promising oral carrier for the drugs that have a poor oral absorption. Copyright © 2012 Elsevier B.V. All rights reserved.

  14. Liquid Crystalline Nanoparticles as an Ophthalmic Delivery System for Tetrandrine: Development, Characterization, and In Vitro and In Vivo Evaluation

    Science.gov (United States)

    Liu, Rui; Wang, Shuangshuang; Fang, Shiming; Wang, Jialu; Chen, Jingjing; Huang, Xingguo; He, Xin; Liu, Changxiao

    2016-05-01

    The purpose of this study was to develop novel liquid crystalline nanoparticles (LCNPs) that display improved pre-ocular residence time and ocular bioavailability and that can be used as an ophthalmic delivery system for tetrandrine (TET). The delivery system consisted of three primary components, including glyceryl monoolein, poloxamer 407, and water, and two secondary components, including Gelucire 44/14 and amphipathic octadecyl-quaternized carboxymethyl chitosan. The amount of TET, the amount of glyceryl monoolein, and the ratio of poloxamer 407 to glyceryl monoolein were selected as the factors that were used to optimize the dependent variables, which included encapsulation efficiency and drug loading. A three-factor, five-level central composite design was constructed to optimize the formulation. TET-loaded LCNPs (TET-LCNPs) were characterized to determine their particle size, zeta potential, entrapment efficiency, drug loading capacity, particle morphology, inner crystalline structure, and in vitro drug release profile. Corneal permeation in excised rabbit corneas was evaluated. Pre-ocular retention was determined using a noninvasive fluorescence imaging system. Finally, pharmacokinetic study in the aqueous humor was performed by microdialysis technique. The optimal formulation had a mean particle size of 170.0 ± 13.34 nm, a homogeneous distribution with polydispersity index of 0.166 ± 0.02, a positive surface charge with a zeta potential of 29.3 ± 1.25 mV, a high entrapment efficiency of 95.46 ± 4.13 %, and a drug loading rate of 1.63 ± 0.07 %. Transmission electron microscopy showed spherical particles that had smooth surfaces. Small-angle X-ray scattering profiles revealed an inverted hexagonal phase. The in vitro release assays showed a sustained drug release profile. A corneal permeation study showed that the apparent permeability coefficient of the optimal formulation was 2.03-fold higher than that of the TET solution. Pre-ocular retention

  15. Autophagy and UPR in alpha-crystallin mutant knock-in mouse models of hereditary cataracts.

    Science.gov (United States)

    Andley, Usha P; Goldman, Joshua W

    2016-01-01

    Knock-in mice provide useful models of congenital and age-related cataracts caused by α-crystallin mutations. R49C αA-crystallin and R120G αB-crystallin mutations are linked with hereditary cataracts. Knock-in αA-R49C+/- heterozygotes develop cataracts by 1-2months, whereas homozygote mice have cataracts at birth. The R49C mutation drastically reduces lens protein water solubility and causes cell death in knock-in mouse lenses. Mutant crystallin cannot function as a chaperone, which leads to protein aggregation and lens opacity. Protein aggregation disrupts the lens fiber cell structure and normal development and causes cell death in epithelial and fiber cells. We determined what aspects of the wild-type phenotype are age-dependently altered in the mutant lens. Wild-type, heterozygote (αA-R49C+/-), and homozygote (αA-R49C+/+) mouse lenses were assessed pre- and postnatally for lens morphology (electron microscopy, immunohistochemistry), and autophagy or unfolded protein response markers (immunoblotting). Morphology was altered by embryonic day 17 in R49C+/+ lenses; R49C+/- lens morphology was unaffected at this stage. Active autophagy in the lens epithelium of mutant lenses was indicated by the presence of autophagosomes using electron microscopy. Protein p62 levels, which are degraded specifically by autophagy, increased in αA-R49C mutant versus wild-type lenses, suggesting autophagy inhibition in the mutant lenses. The unfolded protein response marker XBP-1 was upregulated in adult lenses of αB-R120G+/+ mice, suggesting its role in lens opacification. Mutated crystallins alter lens morphology, autophagy, and stress responses. Therapeutic modulation of autophagic pathways may improve protein degradation in cataractous lenses and reduce lens opacity. This article is part of a Special Issue entitled Crystallin Biochemistry in Health and Disease. Copyright © 2015 Elsevier B.V. All rights reserved.

  16. Geologic and Isotopic Models for the Carpathian Crystalline Evolution

    Directory of Open Access Journals (Sweden)

    Ioan Coriolan Balintoni

    2015-03-01

    Full Text Available The majority of Carpathian metamorphics protoliths have TDM model Sm/Nd ages between 1.6 and 2.0 Ga. This suggests an important episode of continental crust formation after the 2.0 Ga. The Biharia lithogroup (Apuseni Mountains and the Tulghes lithogroup (East Carpathians furnished Zircon U/Pb ages from metagranitoids and acid metavolcanics, respective, around 500 Ma; this is a sign of existence of some Lower Proterozoic protoliths among Carpathian metamorphics. The bimodal intrusions which are piercing the volcano-sedimentary sequence of Paiuseni lithogroup in Highiş Massif (Apuseni Mountains have given Permian ages on Zircon U/Pb data. The Paiuseni lithogroup probably represents the fill of a rift basin of the same age. The Arieseni, Muntele Mare and Vinta granitoid intrusions from Apuseni Mountains, with U/Pb ages between Lower Devonian and Permian, indicates some contractional and extensional processes, in connection with Variscan Orogeny.

  17. The effect of crystallinity on cell growth in semi-crystalline microcellular foams by solid-state process: modeling and numerical simulation

    Science.gov (United States)

    Rezvanpanah, Elham; Ghaffarian Anbaran, S. Reza

    2017-11-01

    This study establishes a model and simulation scheme to describe the effect of crystallinity as one of the most effective parameters on cell growth phenomena in a solid batch foaming process. The governing model of cell growth dynamics, based on the well-known ‘Cell model’, is attained in details. To include the effect of crystallinity in the model, the properties of the polymer/gas mixtures (i.e. solubility, diffusivity, surface tension and viscosity) are estimated by modifying relations to consider the effect of crystallinity. A finite element-finite difference (FEFD) method is employed to solve the highly nonlinear and coupled equations of cell growth dynamics. The proposed simulation is able to evaluate all properties of the system at the given process condition and uses them to calculate the cell size, pressure and gas concentration gradient with time. A high-density polyethylene/nitrogen (HDPE/N2) system is used herein as a case study. Comparing the simulation results with the others works and experimental results verify the accuracy of the simulation scheme. The cell growth is a complicated combination of several phenomena. This study attempted to reach a better understanding of cell growth trend, driving and retarding forces and the effect of crystallinity on them.

  18. Selectively deuterated liquid crystalline cyanoazobenzene side-chain polyesters. 3. Investigations of laser induced segmental mobility by Fourier transform infrared spectroscopy

    DEFF Research Database (Denmark)

    Kulinna, Christian; Hvilsted, Søren; Hendann, Claudia

    1998-01-01

    The laser-induced anisotropy in thin films of an extensive number of cyanoazobenzene sidechain liquid crystalline polytetradecanedioates, -dodecanedioates, and -adipates selectively deuterated at different positions have been investigated with polarized FTIR spectroscopy. The analysis of the segm......The laser-induced anisotropy in thin films of an extensive number of cyanoazobenzene sidechain liquid crystalline polytetradecanedioates, -dodecanedioates, and -adipates selectively deuterated at different positions have been investigated with polarized FTIR spectroscopy. The analysis...... of the segmental orientation based on dichroic ratios of characteristic absorption bands shows that, in polyesters with long main-chain spacing (tetradecanedioates and dodecanedioates), not only the light sensitive azo chromophore but also the main-chain methylene segment and to a smaller extent the flexible...

  19. Modelling the liquidity ratio as macroprudential instrument

    OpenAIRE

    Jan Willem van den End; Mark Kruidhof

    2012-01-01

    The Basel III Liquidity Coverage Ratio (LCR) is a microprudential instrument to strengthen the liquidity position of banks. However, if in extreme scenarios the LCR becomes a binding constraint, the interaction of bank behaviour with the regulatory rule can have negative externalities. We simulate the systemic implications of the LCR by a liquidity stress-testing model, which takes into account the impact of bank reactions on second round feedback effects. We show that a flexible approach of ...

  20. Organic thin film transistors using a liquid crystalline palladium phthalocyanine as active layer

    Science.gov (United States)

    Jiménez Tejada, Juan A.; Lopez-Varo, Pilar; Chaure, Nandu B.; Chambrier, Isabelle; Cammidge, Andrew N.; Cook, Michael J.; Jafari-Fini, Ali; Ray, Asim K.

    2018-03-01

    70 nm thick solution-processed films of a palladium phthalocyanine (PdPc6) derivative bearing eight hexyl (-C6H13) chains at non-peripheral positions have been employed as active layers in the fabrication of bottom-gate bottom-contact organic thin film transistors (OTFTs) deposited on highly doped p-type Si (110) substrates with SiO2 gate dielectric. The dependence of the transistor electrical performance upon the mesophase behavior of the PdPc6 films has been investigated by measuring the output and transfer characteristics of the OTFT having its active layer ex situ vacuum annealed at temperatures between 500 °C and 200 °C. A clear correlation between the annealing temperature and the threshold voltage and carrier mobility of the transistors, and the transition temperatures extracted from the differential scanning calorimetric curves for bulk materials has been established. This direct relation has been obtained by means of a compact electrical model in which the contact effects are taken into account. The precise determination of the contact-voltage drain-current curves allows for obtaining such a relation.

  1. The importance of orientation in proton transport of a polymer film based on an oriented self-organized columnar liquid-crystalline polyether

    Energy Technology Data Exchange (ETDEWEB)

    Tylkowski, Bartosz; Castelao, Nuria [Departament d' Enginyeria Quimica, Universitat Rovira i Virgili, Av. Paiesos Catalans, 26, E-43007, Tarragona (Spain); Giamberini, Marta, E-mail: marta.giamberini@urv.net [Departament d' Enginyeria Quimica, Universitat Rovira i Virgili, Av. Paiesos Catalans, 26, E-43007, Tarragona (Spain); Garcia-Valls, Ricard [Departament d' Enginyeria Quimica, Universitat Rovira i Virgili, Av. Paiesos Catalans, 26, E-43007, Tarragona (Spain); Reina, Jose Antonio [Departament de Quimica Analitica i Quimica Organica, Universitat Rovira i Virgili, Carrer Marcel.li Domingo s/n, E-43007, Tarragona (Spain); Gumi, Tania [Departament d' Enginyeria Quimica, Universitat Rovira i Virgili, Av. Paiesos Catalans, 26, E-43007, Tarragona (Spain)

    2012-02-01

    We prepared membranes based on a liquid-crystalline side-chain polyether obtained by chemical modification of commercial poly(epichlorohydrin) (PECH) with dendrons. This polymer exhibited a columnar structure, which could form an ion channel in the inner part. The columns were successfully oriented by taking advantage of surface interactions between the polymer and hydrophilic substrates, as confirmed by X-ray diffraction analysis (XRD), environmental scanning electron microscopy (ESEM) and optical microscopy between crossed polars (POM). Column orientation was found to be crucial for effective transport: the oriented membranes exhibited proton transport comparable to that of Nafion Registered-Sign N117 and no water uptake. An increase in sodium ion concentration in the feed phase suggested a proton/cation antiport. On the contrary, no proton transport was detected on unoriented membranes based on the same liquid-crystalline side-chain polyether or on unmodified PECH. - Highlights: Black-Right-Pointing-Pointer We prepared oriented membranes based on a liquid crystalline columnar polyether. Black-Right-Pointing-Pointer In this structure, the inner polyether chain could work as an ion channel. Black-Right-Pointing-Pointer We obtained membranes by casting a chloroform solution in the presence of water. Black-Right-Pointing-Pointer Membranes showed good proton permeability due to the presence of oriented channels.

  2. The importance of orientation in proton transport of a polymer film based on an oriented self-organized columnar liquid-crystalline polyether

    International Nuclear Information System (INIS)

    Tylkowski, Bartosz; Castelao, Nuria; Giamberini, Marta; Garcia-Valls, Ricard; Reina, José Antonio; Gumí, Tània

    2012-01-01

    We prepared membranes based on a liquid-crystalline side-chain polyether obtained by chemical modification of commercial poly(epichlorohydrin) (PECH) with dendrons. This polymer exhibited a columnar structure, which could form an ion channel in the inner part. The columns were successfully oriented by taking advantage of surface interactions between the polymer and hydrophilic substrates, as confirmed by X-ray diffraction analysis (XRD), environmental scanning electron microscopy (ESEM) and optical microscopy between crossed polars (POM). Column orientation was found to be crucial for effective transport: the oriented membranes exhibited proton transport comparable to that of Nafion® N117 and no water uptake. An increase in sodium ion concentration in the feed phase suggested a proton/cation antiport. On the contrary, no proton transport was detected on unoriented membranes based on the same liquid-crystalline side-chain polyether or on unmodified PECH. - Highlights: ► We prepared oriented membranes based on a liquid crystalline columnar polyether. ► In this structure, the inner polyether chain could work as an ion channel. ► We obtained membranes by casting a chloroform solution in the presence of water. ► Membranes showed good proton permeability due to the presence of oriented channels.

  3. Entrapment of curcumin into monoolein-based liquid crystalline nanoparticle dispersion for enhancement of stability and anticancer activity

    Science.gov (United States)

    Baskaran, Rengarajan; Madheswaran, Thiagarajan; Sundaramoorthy, Pasupathi; Kim, Hwan Mook; Yoo, Bong Kyu

    2014-01-01

    Despite the promising anticancer potential of curcumin, its therapeutic application has been limited, owing to its poor solubility, bioavailability, and chemical fragility. Therefore, various formulation approaches have been attempted to address these problems. In this study, we entrapped curcumin into monoolein (MO)-based liquid crystalline nanoparticles (LCNs) and evaluated the physicochemical properties and anticancer activity of the LCN dispersion. The results revealed that particles in the curcumin-loaded LCN dispersion were discrete and monodispersed, and that the entrapment efficiency was almost 100%. The stability of curcumin in the dispersion was surprisingly enhanced (about 75% of the curcumin survived after 45 days of storage at 40°C), and the in vitro release of curcumin was sustained (10% or less over 15 days). Fluorescence-activated cell sorting (FACS) analysis using a human colon cancer cell line (HCT116) exhibited 99.1% fluorescence gating for 5 μM curcumin-loaded LCN dispersion compared to 1.36% for the same concentration of the drug in dimethyl sulfoxide (DMSO), indicating markedly enhanced cellular uptake. Consistent with the enhanced cellular uptake of curcumin-loaded LCNs, anticancer activity and cell cycle studies demonstrated apoptosis induction when the cells were treated with the LCN dispersion; however, there was neither noticeable cell death nor significant changes in the cell cycle for the same concentration of the drug in DMSO. In conclusion, entrapping curcumin into MO-based LCNs may provide, in the future, a strategy for overcoming the hurdles associated with both the stability and cellular uptake issues of the drug in the treatment of various cancers. PMID:25061290

  4. Glyceryl monooleyl ether-based liquid crystalline nanoparticles as a transdermal delivery system of flurbiprofen: characterization and in vitro transport.

    Science.gov (United States)

    Uchino, Tomonobu; Murata, Akiko; Miyazaki, Yasunori; Oka, Toshihiko; Kagawa, Yoshiyuki

    2015-01-01

    Liquid crystalline nanoparticles (LCNs) were prepared using glyceryl monooleyl ether (GME) by the modified film rehydration method. Hydrogenated lecithin (HL), 1,3-butylene glycol (1,3-BG), and Poloxamer 407 were used as additives. The prepared LCN formulations were evaluated based on particle size, small-angle X-ray diffraction (SAXS) analysis, (1)H- and (19)F-NMR spectra, and in vitro skin permeation across Yucatan micropig skin. The composition (weight percent) of the LCN formulations were GME-HL-1,3-BG (4 : 1 : 15), 4% GME-based LCN and GME-HL-1,3-BG (8 : 1 : 15), 8% GME-based LCN and their mean particle sizes were 130-175 nm. Flurbiprofen 5 and 10 mg was loaded into 4% GME-based LCN and 8% GME-based LCN systems, respectively. The results of SAXS and NMR suggested that both flurbiprofen-loaded formulations consist of particles with reverse type hexagonal phase (formation of hexosome) and flurbiprofen molecules were localized in the lipid domain through interaction of flurbiprofen with the lipid components. Flurbiprofen transport from the LCN systems across the Yucatan micropig skin was increased compared to flurbiprofen in citric buffer (pH=3.0). The 8% GME-based LCN systems was superior to the 4% GME-based LCN for flurbiprofen transport. Since the internal hexagonal phase in the 8% GME-based LCN systems had a higher degree of order compared to the 4% GME-based LCN in SAXS patterns, the 8% GME-based LCN system had a larger surface area, which might influence flurbiprofen permeation. These results indicated that the GME-based LCN system is effective in improving the skin permeation of flurbiprofen across the skin.

  5. Synthesis of Programmable Main-chain Liquid-crystalline Elastomers Using a Two-stage Thiol-acrylate Reaction.

    Science.gov (United States)

    Saed, Mohand O; Torbati, Amir H; Nair, Devatha P; Yakacki, Christopher M

    2016-01-19

    This study presents a novel two-stage thiol-acrylate Michael addition-photopolymerization (TAMAP) reaction to prepare main-chain liquid-crystalline elastomers (LCEs) with facile control over network structure and programming of an aligned monodomain. Tailored LCE networks were synthesized using routine mixing of commercially available starting materials and pouring monomer solutions into molds to cure. An initial polydomain LCE network is formed via a self-limiting thiol-acrylate Michael-addition reaction. Strain-to-failure and glass transition behavior were investigated as a function of crosslinking monomer, pentaerythritol tetrakis(3-mercaptopropionate) (PETMP). An example non-stoichiometric system of 15 mol% PETMP thiol groups and an excess of 15 mol% acrylate groups was used to demonstrate the robust nature of the material. The LCE formed an aligned and transparent monodomain when stretched, with a maximum failure strain over 600%. Stretched LCE samples were able to demonstrate both stress-driven thermal actuation when held under a constant bias stress or the shape-memory effect when stretched and unloaded. A permanently programmed monodomain was achieved via a second-stage photopolymerization reaction of the excess acrylate groups when the sample was in the stretched state. LCE samples were photo-cured and programmed at 100%, 200%, 300%, and 400% strain, with all samples demonstrating over 90% shape fixity when unloaded. The magnitude of total stress-free actuation increased from 35% to 115% with increased programming strain. Overall, the two-stage TAMAP methodology is presented as a powerful tool to prepare main-chain LCE systems and explore structure-property-performance relationships in these fascinating stimuli-sensitive materials.

  6. Development and characterization of p1025-loaded bioadhesive liquid-crystalline system for the prevention of Streptococcus mutans biofilms

    Directory of Open Access Journals (Sweden)

    Calixto GMF

    2017-12-01

    Full Text Available Giovana Maria Fioramonti Calixto,1 Cristiane Duque,2 Kelly Limi Aida,2 Vanessa Rodrigues dos Santos,2 Loiane Massunari,2 Marlus Chorilli1 1School of Pharmaceutical Sciences, São Paulo State University (UNESP, Araraquara, Brazil; 2School of Dentistry, São Paulo State University (UNESP, Araçatuba, Brazil Abstract: Formation of a dental biofilm by Streptococcus mutans can cause dental caries, and remains a costly health problem worldwide. Recently, there has been a growing interest in the use of peptidic drugs, such as peptide p1025, analogous to the fragments 1025–1044 of S. mutans cellular adhesin, responsible for the adhesion and formation of dental biofilm. However, peptides have physicochemical characteristics that may affect their biological action, limiting their clinical performance. Therefore, drug-delivery systems, such as a bioadhesive liquid-crystalline system (LCS, may be attractive strategies for peptide delivery. Potentiation of the action of LCS can be achieved with the use of bioadhesive polymers to prolong their residence on the teeth. In line with this, three formulations – polyoxypropylene-(5-polyoxyethylene-(20-cetyl alcohol, oleic acid, and Carbopol C974P in different combinations (F1C, F2C, and F3C were developed to observe the influence of water in the LCS, with the aim of achieving in situ gelling in the oral environment. These formulations were assessed by polarized light microscopy, small-angle X-ray scattering, rheological analysis, and in vitro bioadhesion analysis. Then, p1025 and a control (chlorhexidine were incorporated into the aqueous phase of the formulation (F + p1025 and F + chlorhexidine, to determine their antibiofilm effect and toxicity on epithelial cells. Polarized light microscopy and small-angle X-ray scattering showed that F1C and F2C were LCS, whereas F3C was a microemulsion. F1C and F2C showed pseudoplastic behavior and F3C Newtonian behavior. F1C showed the highest elastic and bioadhesive

  7. Photoinduced changes of surface topography in amorphous, liquid-crystalline, and crystalline films of bent-core azobenzene-containing substance

    Czech Academy of Sciences Publication Activity Database

    Bobrovsky, A.; Mochalov, K.; Oleinikov, V.; Solovyeva, D.; Shibaev, V.; Bogdanova, Y.; Hamplová, Věra; Kašpar, Miroslav; Bubnov, Alexej

    2016-01-01

    Roč. 120, č. 22 (2016), 5073-5082 ISSN 1520-6106 R&D Projects: GA ČR GA16-12150S; GA MŠk(CZ) LH15305 Institutional support: RVO:68378271 Keywords : liquid crystals * azo group * bent-shaped material * nematic * photo-optical behaviour Subject RIV: JJ - Other Materials Impact factor: 3.177, year: 2016

  8. Modelling electroluminescence in liquid argon

    International Nuclear Information System (INIS)

    Stewart, D Y; Barker, G J; Bennieston, A J; Harrison, P F; McConkey, N; Morgan, B; Ramachers, Y A; Lightfoot, P K; Robinson, M; Spooner, N J C; Thompson, L

    2010-01-01

    We present Monte-Carlo simulations of electron transport through liquid argon motivated by our recent observation of electroluminescence light emanating from a thick gaseous electron multiplier (THGEM) in a liquid argon volume. All known elastic and inelastic reaction cross-sections have been accounted for, providing electroluminescence light yield predictions for arbitrary electrostatic fields. This study concludes that the large field gradients needed to produce electroluminescence cannot be accounted for by straightforward electrostatic field calculations based on ideal THGEM holes, suggesting that further experimental investigations are required.

  9. Studies on the feasibility of using crystalline silicotitanates for the separation of cesium-137 from fast reactor high-level liquid waste

    International Nuclear Information System (INIS)

    Venkatesan, K.A.; Sukumaran, V.; Antony, M.P.; Srinivasan, T.G.

    2009-01-01

    The commercially available crystalline silicotitanate inorganic ion xchanger, IONSIV IE-911, and its parent precursor, TAM-5, have been valuated for the removal of 137 Cs from nitric acid medium and simulated high-level liquid waste. The distribution coefficient (K d ) of cesium ecreased with increasing nitric acid concentration and at 3.0 M nitric acid, distribution coefficient of 1150 mL/g and 2600 mL/g were obtained for ONSIV IE-911 and TAM-5, respectively. Rapid uptake of cesium followed by the establishment of equilibrium occurring within three hours. Loading of cesium n ion exchangers increased with the increase in the concentration of cesium n aqueous phase and from Langmuir adsorption model the apparent capacity of cesium was 69 mg/g and 82 mg/g for IONSIV IE-911 and TAM-5, respectively. The performance of the sorbent under dynamic conditions was assessed by following breakthrough (BT) curve up to C/C o = 1, where C and C o are the concentrations of cesium in the effluent and feed, respectively. (author)

  10. Liquid Crystalline Symposium

    National Research Council Canada - National Science Library

    Mather, Patrick

    2003-01-01

    .... Talks spanned a very diverse set of LC-related topics, ranging from reports on the latest hot research areas, including flexoelectrooptics, V-shaped switching, chiral discotics, and banana phases...

  11. Angle-adjustable density field formulation for the modeling of crystalline microstructure

    Science.gov (United States)

    Wang, Zi-Le; Liu, Zhirong; Huang, Zhi-Feng

    2018-05-01

    A continuum density field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but challenging issue in modeling the structure and dynamics of a broad range of material systems across variable scales. This generalized phase field crystal-type approach is based upon the complete expansion of particle direct correlation functions and the concept of isotropic tensors. Through applications to the modeling of various two- and three-dimensional crystalline structures, our study demonstrates the capability of bond-angle control in this continuum field theory and its effects on the emergence of ordered phases, and provides a systematic way of performing tunable angle analyses for crystalline microstructures.

  12. Numerically modeling Brownian thermal noise in amorphous and crystalline thin coatings

    Science.gov (United States)

    Lovelace, Geoffrey; Demos, Nicholas; Khan, Haroon

    2018-01-01

    Thermal noise is expected to be one of the noise sources limiting the astrophysical reach of Advanced LIGO (once commissioning is complete) and third-generation detectors. Adopting crystalline materials for thin, reflecting mirror coatings, rather than the amorphous coatings used in current-generation detectors, could potentially reduce thermal noise. Understanding and reducing thermal noise requires accurate theoretical models, but modeling thermal noise analytically is especially challenging with crystalline materials. Thermal noise models typically rely on the fluctuation-dissipation theorem, which relates the power spectral density of the thermal noise to an auxiliary elastic problem. In this paper, we present results from a new, open-source tool that numerically solves the auxiliary elastic problem to compute the Brownian thermal noise for both amorphous and crystalline coatings. We employ the open-source deal.ii and PETSc frameworks to solve the auxiliary elastic problem using a finite-element method, adaptive mesh refinement, and parallel processing that enables us to use high resolutions capable of resolving the thin reflective coating. We verify numerical convergence, and by running on up to hundreds of compute cores, we resolve the coating elastic energy in the auxiliary problem to approximately 0.1%. We compare with approximate analytic solutions for amorphous materials, and we verify that our solutions scale as expected with changing beam size, mirror dimensions, and coating thickness. Finally, we model the crystalline coating thermal noise in an experiment reported by Cole et al (2013 Nat. Photon. 7 644–50), comparing our results to a simpler numerical calculation that treats the coating as an ‘effectively amorphous’ material. We find that treating the coating as a cubic crystal instead of as an effectively amorphous material increases the thermal noise by about 3%. Our results are a step toward better understanding and reducing thermal noise to

  13. MARKOV CHAIN PORTFOLIO LIQUIDITY OPTIMIZATION MODEL

    Directory of Open Access Journals (Sweden)

    Eder Oliveira Abensur

    2014-05-01

    Full Text Available The international financial crisis of September 2008 and May 2010 showed the importance of liquidity as an attribute to be considered in portfolio decisions. This study proposes an optimization model based on available public data, using Markov chain and Genetic Algorithms concepts as it considers the classic duality of risk versus return and incorporating liquidity costs. The work intends to propose a multi-criterion non-linear optimization model using liquidity based on a Markov chain. The non-linear model was tested using Genetic Algorithms with twenty five Brazilian stocks from 2007 to 2009. The results suggest that this is an innovative development methodology and useful for developing an efficient and realistic financial portfolio, as it considers many attributes such as risk, return and liquidity.

  14. Coupled effects of director orientations and boundary conditions on light induced bending of monodomain nematic liquid crystalline polymer plates

    International Nuclear Information System (INIS)

    You, Yue; Ding, Shurong; Huo, Yongzhong; Xu, Changwei

    2012-01-01

    A photo-chromic liquid crystal polymers (LCPs) is a smart material for large light-activated variation or bending to transfer luminous energy into mechanical energy. We study the light induced behavior by modeling planar and homeotropic nematic network polymer plates. We effectively illustrate some reported experimental outcomes and theoretically predict some possible bending patterns. This paper constructs an understanding between the bending behaviors and interactions among the alignments, aspect ratios and boundary conditions, etc. Our work provides information on optimizing light induced bending in the process of micro-opto-mechanical system (MOMS) design. (paper)

  15. The microwave heating mechanism of N-(4-methoxybenzyliden)-4-butylaniline in liquid crystalline and isotropic phases as determined using in situ microwave irradiation NMR spectroscopy.

    Science.gov (United States)

    Tasei, Yugo; Tanigawa, Fumikazu; Kawamura, Izuru; Fujito, Teruaki; Sato, Motoyasu; Naito, Akira

    2015-04-14

    Microwave heating effects are widely used in the acceleration of organic, polymerization and enzymatic reactions. These effects are primarily caused by the local heating induced by microwave irradiation. However, the detailed molecular mechanisms associated with microwave heating effects on the chemical reactions are not yet well understood. This study investigated the microwave heating effect of N-(4-methoxybenzylidene)-4-butylaniline (MBBA) in liquid crystalline and isotropic phases using in situ microwave irradiation nuclear magnetic resonance (NMR) spectroscopy, by obtaining (1)H NMR spectra of MBBA under microwave irradiation. When heated simply using the temperature control unit of the NMR instrument, the liquid crystalline MBBA was converted to the isotropic phase exactly at its phase transition temperature (Tc) of 41 °C. The application of microwave irradiation at 130 W for 90 s while maintaining the instrument temperature at 20 °C generated a small amount of isotropic phase within the bulk liquid crystal. The sample temperature of the liquid crystalline state obtained during microwave irradiation was estimated to be 35 °C by assessing the linewidths of the (1)H NMR spectrum. This partial transition to the isotropic phase can be attributed to a non-equilibrium local heating state induced by the microwave irradiation. The application of microwave at 195 W for 5 min to isotropic MBBA while maintaining an instrument temperature of 50 °C raised the sample temperature to 160 °C. In this study, the MBBA temperature during microwave irradiation was estimated by measuring the temperature dependent chemical shifts of individual protons in the sample, and the different protons were found to indicate significantly different temperatures in the molecule. These results suggest that microwave heating polarizes bonds in polar functional groups, and this effect may partly explain the attendant acceleration of organic reactions.

  16. Development and characterization of p1025-loaded bioadhesive liquid-crystalline system for the prevention of Streptococcus mutans biofilms.

    Science.gov (United States)

    Calixto, Giovana Maria Fioramonti; Duque, Cristiane; Aida, Kelly Limi; Dos Santos, Vanessa Rodrigues; Massunari, Loiane; Chorilli, Marlus

    2018-01-01

    Formation of a dental biofilm by Streptococcus mutans can cause dental caries, and remains a costly health problem worldwide. Recently, there has been a growing interest in the use of peptidic drugs, such as peptide p1025, analogous to the fragments 1025-1044 of S. mutans cellular adhesin, responsible for the adhesion and formation of dental biofilm. However, peptides have physicochemical characteristics that may affect their biological action, limiting their clinical performance. Therefore, drug-delivery systems, such as a bioadhesive liquid-crystalline system (LCS), may be attractive strategies for peptide delivery. Potentiation of the action of LCS can be achieved with the use of bioadhesive polymers to prolong their residence on the teeth. In line with this, three formulations - polyoxypropylene-(5)-polyoxyethylene-(20)-cetyl alcohol, oleic acid, and Carbopol C974P in different combinations (F1C, F2C, and F3C) were developed to observe the influence of water in the LCS, with the aim of achieving in situ gelling in the oral environment. These formulations were assessed by polarized light microscopy, small-angle X-ray scattering, rheological analysis, and in vitro bioadhesion analysis. Then, p1025 and a control (chlorhexidine) were incorporated into the aqueous phase of the formulation (F + p1025 and F + chlorhexidine), to determine their antibiofilm effect and toxicity on epithelial cells. Polarized light microscopy and small-angle X-ray scattering showed that F1C and F2C were LCS, whereas F3C was a microemulsion. F1C and F2C showed pseudoplastic behavior and F3C Newtonian behavior. F1C showed the highest elastic and bioadhesive characteristics compared to other formulations. Antibiofilm effects were observed for F + p1025 when applied in the surface-bound salivary phase. The p1025-loaded nanostructured LCS presented limited cytotoxicity and effectively reduced S. mutans biofilm formation, and could be a promising p1025-delivery strategy to prevent the formation

  17. Liquid Therapy Delivery Models Using Microfluidic Airways

    Science.gov (United States)

    Mulligan, Molly K.; Grotberg, James B.; Waisman, Dan; Filoche, Marcel; Sznitman, Josué

    2013-11-01

    The propagation and break-up of viscous and surfactant-laden liquid plugs in the lungs is an active area of research in view of liquid plug installation in the lungs to treat a host of different pulmonary conditions. This includes Infant Respiratory Distress Syndrome (IRDS) the primary cause of neonatal death and disability. Until present, experimental studies of liquid plugs have generally been restricted to low-viscosity Newtonian fluids along a single bifurcation. However, these fluids reflect poorly the actual liquid medication therapies used to treat pulmonary conditions. The present work attempts to uncover the propagation, rupture and break-up of liquid plugs in the airway tree using microfluidic models spanning three or more generations of the bronchiole tree. Our approach allows the dynamics of plug propagation and break-up to be studied in real-time, in a one-to-one scale in vitro model, as a function of fluid rheology, trailing film dynamics and bronchial tree geometry. Understanding these dynamics are a first and necessary step to deliver more effectively boluses of liquid medication to the lungs while minimizing the injury caused to epithelial cells lining the lungs from the rupture of such liquid plugs.

  18. The Small Heat Shock Protein α-Crystallin B Shows Neuroprotective Properties in a Glaucoma Animal Model

    Directory of Open Access Journals (Sweden)

    Fabian Anders

    2017-11-01

    Full Text Available Glaucoma is a neurodegenerative disease that leads to irreversible retinal ganglion cell (RGC loss and is one of the main causes of blindness worldwide. The pathogenesis of glaucoma remains unclear, and novel approaches for neuroprotective treatments are urgently needed. Previous studies have revealed significant down-regulation of α-crystallin B as an initial reaction to elevated intraocular pressure (IOP, followed by a clear but delayed up-regulation, suggesting that this small heat-shock protein plays a pathophysiological role in the disease. This study analyzed the neuroprotective effect of α-crystallin B in an experimental animal model of glaucoma. Significant IOP elevation induced by episcleral vein cauterization resulted in a considerable impairment of the RGCs and the retinal nerve fiber layer. An intravitreal injection of α-crystallin B at the time of the IOP increase was able to rescue the RGCs, as measured in a functional photopic electroretinogram, retinal nerve fiber layer thickness, and RGC counts. Mass-spectrometry-based proteomics and antibody-microarray measurements indicated that a α-crystallin injection distinctly up-regulated all of the subclasses (α, β, and γ of the crystallin protein family. The creation of an interactive protein network revealed clear correlations between individual proteins, which showed a regulatory shift resulting from the crystallin injection. The neuroprotective properties of α-crystallin B further demonstrate the potential importance of crystallin proteins in developing therapeutic options for glaucoma.

  19. Study and modeling of heat transfer during the solidification of semi-crystalline polymers

    Energy Technology Data Exchange (ETDEWEB)

    Le Goff, R.; Poutot, G.; Delaunay, D. [Laboratoire de Thermocinetique de l' ecole polytechnique de l' universite de Nantes, UMR CNRS 6607, rue Christian Pauc, BP 50609 44306 Nantes cedex 3 (France); Fulchiron, R.; Koscher, E. [Laboratoire des Materiaux Polymeres et des Biomateriaux, IMP/UMR CNRS 5627, Universite Claude Bernard, Lyon 1, 69622 Villeurbanne Cedex (France)

    2005-12-01

    Semi-crystalline polymers are materials whose behavior during their cooling is difficult to model because of the strong coupling between the crystallization, heat transfer, pressure and shear. Thanks to two original apparatus we study solidification of such a polymer without shear. Firstly the comparison between experimental results and a numerical model will permit to validate crystallization kinetic for cooling rate reachable by DSC. The second experiment makes it possible to analyze solidification for high cooling rate, corresponding to some manufacturing processes. It appears that crystallization has an influence on the thermal contact resistance. (author)

  20. Modelling small scale infiltration experiments into bore cores of crystalline rock and break-through curves

    International Nuclear Information System (INIS)

    Hadermann, J.; Jakob, A.

    1987-04-01

    Uranium infiltration experiments for small samples of crystalline rock have been used to model radionuclide transport. The theory, taking into account advection and dispersion in water conducting zones, matrix diffusion out of these, and sorption, contains four independent parameters. It turns out, that the physical variables extracted from those of the best-fit parameters are consistent with values from literature and independent measurements. Moreover, the model results seem to differentiate between various geometries for the water conducting zones. Alpha-autoradiographies corroborate this result. A sensitivity analysis allows for a judgement on parameter dependences. Finally some proposals for further experiments are made. (author)

  1. Enhanced antitumor efficacy and counterfeited cardiotoxicity of combinatorial oral therapy using Doxorubicin- and Coenzyme Q10-liquid crystalline nanoparticles in comparison with intravenous Adriamycin

    DEFF Research Database (Denmark)

    Swarnakar, Nitin K; Thanki, Kaushik; Jain, Sanyog

    2014-01-01

    and strong synergism for combination at 1:10 dose ratio owing to higher cellular uptake, nuclear colocalization, higher apoptotic index and 8-OHdG levels. The prophylactic antitumor efficacy of the CoQ10-LCNPs was also established using tumor induction and progression studies. Finally, therapeutic antitumor......, with Dox-induced-cardiotoxicity was completely counterfeited in combination. In nutshell, LCNPs pose great potential in improving the therapeutic efficacy of drugs by oral route of administration. FROM THE CLINICAL EDITOR: This study describes the use of liquid crystalline nanoparticles containing coenzyme...

  2. Modeling electrokinetics in ionic liquids: General

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Chao [Physical and Computational Science Directorate, Pacific Northwest National Laboratory, Richland WA USA; Bao, Jie [Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland WA USA; Pan, Wenxiao [Department of Mechanical Engineering, University of Wisconsin-Madison, Madison WI USA; Sun, Xin [Physical and Computational Science Directorate, Pacific Northwest National Laboratory, Richland WA USA

    2017-04-07

    Using direct numerical simulations we provide a thorough study on the electrokinetics of ionic liquids. In particular, the modfied Poisson-Nernst-Planck (MPNP) equations are solved to capture the crowding and overscreening effects that are the characteristics of an ionic liquid. For modeling electrokinetic flows in an ionic liquid, the MPNP equations are coupled with the Navier-Stokes equations to study the coupling of ion transport, hydrodynamics, and electrostatic forces. Specifically, we consider the ion transport between two parallel plates, charging dynamics in a 2D straight-walled pore, electro-osmotic ow in a nano-channel, electroconvective instability on a plane ion-selective surface, and electroconvective ow on a curved ion-selective surface. We discuss how the crowding and overscreening effects and their interplay affect the electrokinetic behaviors of ionic liquids in these application problems.

  3. Age-dependent Fourier model of the shape of the isolated ex vivo human crystalline lens.

    Science.gov (United States)

    Urs, Raksha; Ho, Arthur; Manns, Fabrice; Parel, Jean-Marie

    2010-06-01

    To develop an age-dependent mathematical model of the zero-order shape of the isolated ex vivo human crystalline lens, using one mathematical function, that can be subsequently used to facilitate the development of other models for specific purposes such as optical modeling and analytical and numerical modeling of the lens. Profiles of whole isolated human lenses (n=30) aged 20-69, were measured from shadow-photogrammetric images. The profiles were fit to a 10th-order Fourier series consisting of cosine functions in polar-co-ordinate system that included terms for tilt and decentration. The profiles were corrected using these terms and processed in two ways. In the first, each lens was fit to a 10th-order Fourier series to obtain thickness and diameter, while in the second, all lenses were simultaneously fit to a Fourier series equation that explicitly include linear terms for age to develop an age-dependent mathematical model for the whole lens shape. Thickness and diameter obtained from Fourier series fits exhibited high correlation with manual measurements made from shadow-photogrammetric images. The root-mean-squared-error of the age-dependent fit was 205 microm. The age-dependent equations provide a reliable lens model for ages 20-60 years. The contour of the whole human crystalline lens can be modeled with a Fourier series. Shape obtained from the age-dependent model described in this paper can be used to facilitate the development of other models for specific purposes such as optical modeling and analytical and numerical modeling of the lens. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

  4. Liquid-crystalline dendrimer Cu(II) complexes and Cu(0) nanoclusters based on the Cu(II) complexes: An electron paramagnetic resonance investigation

    Science.gov (United States)

    Domracheva, N. E.; Mirea, A.; Schwoerer, M.; Torre-Lorente, L.; Lattermann, G.

    2007-07-01

    New nanostructured materials, namely, the liquid-crystalline copper(II) complexes that contain poly(propylene imine) dendrimer ligands of the first (ligand 1) and second (ligand 2) generations and which have a columnar mesophase and different copper contents (x = Cu/L), are investigated by EPR spectroscopy. The influence of water molecules and nitrate counterions on the magnetic properties of complex 2 (x = 7.3) is studied. It is demonstrated that water molecules can extract some of the copper ions from dendrimer complexes and form hexaaqua copper complexes with free ions. The dimer spectra of fully hydrated complex 2 (x = 7.3) are observed at temperatures T dendrimer copper(II) complex. The temperature-induced valence tautomerism attended by electron transport is revealed for the first time in blue dendrimer complexes 1 (x = 1.9) with a dimer structure. The activation energy for electron transport is estimated to be 0.35 meV. The coordination of the copper ion site (NO4) and the structural arrangement of green complexes 1 (x = 1.9) in the columnar mesophase are determined. Complexes of this type form linear chains in which nitrate counterions serve as bridges between copper centers. It is revealed that green complexes 1 (x = 1.9) dissolved in isotropic inert solvents can be oriented in the magnetic field (B 0 = 8000 G). The degree of orientation of these complexes is rather high (S z = 0.76) and close to that of systems with a complete ordering (S z = 1) in the magnetic field. Copper(0) nanoclusters prepared by reduction of complex 2 (x = 7.3) in two reducing agents (NaBH4, N2H4 · H2O) are examined. A model is proposed for a possible location of Cu(0) nanoclusters in a dendrimer matrix.

  5. Improved model of activation energy absorption for different electrical breakdowns in semi-crystalline insulating polymers

    Science.gov (United States)

    Sima, Wenxia; Jiang, Xiongwei; Peng, Qingjun; Sun, Potao

    2018-05-01

    Electrical breakdown is an important physical phenomenon in electrical equipment and electronic devices. Many related models and theories of electrical breakdown have been proposed. However, a widely recognized understanding on the following phenomenon is still lacking: impulse breakdown strength which varies with waveform parameters, decrease in the breakdown strength of AC voltage with increasing frequency, and higher impulse breakdown strength than that of AC. In this work, an improved model of activation energy absorption for different electrical breakdowns in semi-crystalline insulating polymers is proposed based on the Harmonic oscillator model. Simulation and experimental results show that, the energy of trapped charges obtained from AC stress is higher than that of impulse voltage, and the absorbed activation energy increases with the increase in the electric field frequency. Meanwhile, the frequency-dependent relative dielectric constant ε r and dielectric loss tanδ also affect the absorption of activation energy. The absorbed activation energy and modified trap level synergistically determine the breakdown strength. The mechanism analysis of breakdown strength under various voltage waveforms is consistent with the experimental results. Therefore, the proposed model of activation energy absorption in the present work may provide a new possible method for analyzing and explaining the breakdown phenomenon in semi-crystalline insulating polymers.

  6. Numerical modelling of methanol liquid pool fires

    Science.gov (United States)

    Prasad, Kuldeep; Li, Chiping; Kailasanath, K.; Ndubizu, Chuka; Ananth, Ramagopal; Tatem, P. A.

    1999-12-01

    The focus of this paper is on numerical modelling of methanol liquid pool fires. A mathematical model is first developed to describe the evaporation and burning of a two-dimensional or axisymmetric pool containing pure liquid methanol. Then, the complete set of unsteady, compressible Navier-Stokes equations for reactive flows are solved in the gas phase to describe the convection of the fuel gases away from the pool surface, diffusion of the gases into the surrounding air and the oxidation of the fuel into product species. Heat transfer into the liquid pool and the metal container through conduction, convection and radiation are modelled by solving a modified form of the energy equation. Clausius-Clapeyron relationships are invoked to model the evaporation rate of a two-dimensional pool of pure liquid methanol. The governing equations along with appropriate boundary and interface conditions are solved using the flux-corrected transport algorithm. Numerical results exhibit a flame structure that compares well with experimental observations. Temperature profiles and burning rates were found to compare favourably with experimental data from single- and three-compartment laboratory burners. The model predicts a puffing frequency of approximately 12 Hz for a 1 cm diameter methanol pool in the absence of any air co-flow. It is also observed that increasing the air co-flow velocity helps in stabilizing the diffusion flame, by pushing the vortical structures away from the flame region.

  7. Photoluminescence of crystalline and disordered BTO:Mn powder: Experimental and theoretical modeling

    International Nuclear Information System (INIS)

    Gurgel, M.F.C.; Espinosa, J.W.M.; Campos, A.B.; Rosa, I.L.V.; Joya, M.R.; Souza, A.G.; Zaghete, M.A.; Pizani, P.S.; Leite, E.R.; Varela, J.A.; Longo, E.

    2007-01-01

    Disordered and crystalline Mn-doped BaTiO 3 (BTO:Mn) powders were synthesized by the polymeric precursor method. After heat treatment, the nature of visible photoluminescence (PL) at room temperature in amorphous BTO:Mn was discussed, considering results of experimental and theoretical studies. X-ray diffraction (XRD), PL, and UV-vis were used to characterize this material. Rietveld refinement of the BTO:Mn from XRD data was used to built two models, which represent the crystalline BTO:Mn (BTO:Mn c ) and disordered BTO:Mn (BTO:Mn d ) structures. Theses models were analyzed by the periodic ab initio quantum mechanical calculations using the CRYSTAL98 package within the framework of density functional theory at the B3LYP level. The experimental and theoretical results indicated that PL is related with the degree of disorder in the BTO:Mn powders and also suggests the presence of localized states in the disordered structure

  8. The study of the elasticity of spider dragline silk with liquid crystal model

    International Nuclear Information System (INIS)

    Cui Linying; Liu Fei; Ouyang Zhongcan

    2009-01-01

    Spider dragline silk is an optimal biomaterial with a combination of high tensile strength and high elasticity, and it has long been suggested to belong to liquid crystalline materials. However, a satisfactory liquid crystal description for the mechanical properties of the dragline is still missing. To solve the long existing problem, we generalized the Maier-Saupe theory of nematics to construct a liquid crystal model of the deformation mechanism of the dragline silk. We show that the remarkable elasticity of the dragline can be understood as the isotropic-nematic phase transition of the chain network with the beginning of the transition corresponding to the yield point. The calculated curve fits well with the measurements and the yield point is obtained self-consistently within our framework. The present theory can also qualitatively account for the drop of stress in supercontracted spider silk. All these comprehensive agreements between theory and experiments strongly indicate the dragline to belong to liquid crystal materials.

  9. Improvements in numerical modelling of highly injected crystalline silicon solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Altermatt, P.P. [University of New South Wales, Centre for Photovoltaic Engineering, 2052 Sydney (Australia); Sinton, R.A. [Sinton Consulting, 1132 Green Circle, 80303 Boulder, CO (United States); Heiser, G. [University of NSW, School of Computer Science and Engineering, 2052 Sydney (Australia)

    2001-01-01

    We numerically model crystalline silicon concentrator cells with the inclusion of band gap narrowing (BGN) caused by injected free carriers. In previous studies, the revised room-temperature value of the intrinsic carrier density, n{sub i}=1.00x10{sup 10}cm{sup -3}, was inconsistent with the other material parameters of highly injected silicon. In this paper, we show that high-injection experiments can be described consistently with the revised value of n{sub i} if free-carrier induced BGN is included, and that such BGN is an important effect in silicon concentrator cells. The new model presented here significantly improves the ability to model highly injected silicon cells with a high level of precision.

  10. Luminescent properties of LuAG:Yb and YAG:Yb single crystalline films grown by Liquid Phase Epitaxy method

    International Nuclear Information System (INIS)

    Zorenko, Yu; Zorenko, T.; Gorbenko, V.; Voznyak, T.; Popielarski, P.; Batentschuk, M.; Osvet, A.; Brabec, Ch; Kolobanov, V.; Spasky, D.; Fedorov, A.

    2016-01-01

    In this work, investigation of the spectroscopic parameters of the luminescence of Yb"3"+ ions in single crystalline films of Lu_3Al_5O_1_2 and Y_3Al_5O_1_2 garnets was performed using the synchrotron radiation excitation with the energy in the range of Yb"3"+ charge transitions (CT), exciton range and the onset of interband transitions of these garnets. The basic spectroscopic parameters of the Yb"3"+ CT luminescence in LuAG and YAG hosts were determined and summarized with taking into account the differences in the band gap structure of these garnets. - Highlights: • Single crystalline films of Yb doped LuAG and YAG garnets were grown by LPE method. • Yb"3"+ luminescence of LuAG:Yb and YAG:Yb film were studied using synchrotron radiation. • Basic parameters of Yb"3"+ charge transfer luminescence in LuAG and YAG were determined.

  11. Invited review liquid crystal models of biological materials and silk spinning.

    Science.gov (United States)

    Rey, Alejandro D; Herrera-Valencia, Edtson E

    2012-06-01

    A review of thermodynamic, materials science, and rheological liquid crystal models is presented and applied to a wide range of biological liquid crystals, including helicoidal plywoods, biopolymer solutions, and in vivo liquid crystals. The distinguishing characteristics of liquid crystals (self-assembly, packing, defects, functionalities, processability) are discussed in relation to biological materials and the strong correspondence between different synthetic and biological materials is established. Biological polymer processing based on liquid crystalline precursors includes viscoelastic flow to form and shape fibers. Viscoelastic models for nematic and chiral nematics are reviewed and discussed in terms of key parameters that facilitate understanding and quantitative information from optical textures and rheometers. It is shown that viscoelastic modeling the silk spinning process using liquid crystal theories sheds light on textural transitions in the duct of spiders and silk worms as well as on tactoidal drops and interfacial structures. The range and consistency of the predictions demonstrates that the use of mesoscopic liquid crystal models is another tool to develop the science and biomimetic applications of mesogenic biological soft matter. Copyright © 2011 Wiley Periodicals, Inc.

  12. Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface

    Energy Technology Data Exchange (ETDEWEB)

    Tosoni, S; Civalleri, B; Ugliengo, P [Dipartimento di Chimica IFM and NIS (Centre of Excellence), Universita di Torino, Via P. Giuria 7, 10125 Torino - ITALY (Italy); Pascale, F [Laboratoire de Cristallographie ed Modelisation des Materiaux Mineraux et Biologiques, UMR-CNRS-7036. Universite Henri Poincare - Nancy I, B.P. 239, 54506 Vandoeuvre-les-Nancy Cedex 05 - FRANCE (France)], E-mail: piero.ugliengo@unito.it

    2008-06-01

    Fully hydroxylated surfaces derived from crystalline edingtonite were adopted to model the variety of sites known to exist at the amorphous silica surface, namely isolated, geminal and interacting silanols. Structures, energetics and vibrational features of the surfaces either bare or in contact with water were modelled at DFT level using the B3LYP functional with a GTO basis set of double-zeta polarized quality using the periodic ab-initio CRYSTAL06 code. Simulated infrared spectra of both dry and water wet edingtonite surfaces were in excellent agreement with the experimental ones recorded on amorphous silica. Water interaction energies were compared with microcalorimetric differential heats of adsorption data showing good agreement, albeit computed ones being slightly underestimated due to the lack of dispersive forces in the B3LYP functional.

  13. Supramolecular liquid crystalline π-conjugates: the role of aromatic π-stacking and van der Waals forces on the molecular self-assembly of oligophenylenevinylenes.

    Science.gov (United States)

    Goel, Mahima; Jayakannan, M

    2010-10-07

    Here, we report a unique design strategy to trace the role of aromatic π-stacking and van der Waals interactions on the molecular self-organization of π-conjugated building blocks in a single system. A new series of bulky oligophenylenevinylenes (OPVs) bearing a tricyclodecanemethylene (TCD) unit in the aromatic π-core with flexible long methylene chains (n = 0-12 and 16) in the longitudinal position were designed and synthesized. The OPVs were found to be liquid crystalline, and their enthalpies of phase transitions (also entropies) showed odd-even oscillation with respect to the number of carbon atoms in alkyl chains. OPVs with an even number of methylene units in the side chains showed higher enthalpies with respect to their highly packed solid structures compared to odd-numbered ones. Polarized light microscopic analysis confirmed the formation of cholesteric liquid crystalline (LC) phases of fan shaped textures with focal conics in OPVs with 5 ≤ n ≤ 9. OPVs with longer alkyl chains (OPV-10 to OPV-12) produced a birefringence pattern consisting of dark and bright ring-banded suprastructures. The melting temperature followed a sigmoidal trend, indicating the transformation of molecular self-organization in OPVs from solid to ring-banded suprastructures via cholesteric LC intermediates. At longer alkyl chain lengths, the van der Waals interactions among the alkyl chains became predominant and translated the mesogenic effect across the lamellae; as a consequence, the lamellae underwent twisted self-organization along the radial growth direction of the spherulites to produce bright and dark bands. Scanning electron microscope (SEM) analysis of cholesteric LC and ring-banded textures strongly supported the existence of twisted lamellae in the OPVs with ring-banded textures. Variable temperature X-ray diffraction analysis confirmed the reversibility of the molecular self-organization in the solid state and also showed the existence of the higher ordered

  14. A revised conceptual hydrogeologic model of a crystalline rock environment, Whiteshell research area, southeastern Manitoba, Canada

    International Nuclear Information System (INIS)

    Stevenson, D.R.; Brown, A.; Davison, C.C.; Gascoyne, M.; McGregor, R.G.; Ophori, D.U.; Scheier, N.W.; Stanchell, F.; Thorne, G.A.; Tomsons, D.K.

    1996-04-01

    A revised conceptual hydrogeologic model of regional groundwater flow in the crystalline rocks of the Whiteshell Research Area (WRA) has been developed by a team of AECL geoscientists. The revised model updates an earlier model developed in 1985, and has a much broader database. This database was compiled from Landsat and airborne radar images, geophysical surveys and surface mapping, and from analyses of fracture logs, hydraulic tests and water samples collected from a network of deep boreholes drilled across the WRA. The boundaries of the revised conceptual model were selected to coincide with the natural hydraulic boundaries assumed for the regional groundwater flow systems in the WRA. The upper and lower boundaries are the water table and a horizontal plane 4 km below ground surface. For modelling purposes the rocks below 4 km are considered to be impermeable. The rocks of the modelled region were divided on the basis of fracture characteristics into three categories: fractured zones (FZs); moderately fractured rock (MFR); and sparsely fractured rock (SFR). The FZs are regions of intensely fractured rock. Seventy-six FZs were selected to form the fault framework within the revised conceptual model. The physical rock/water properties of the FZs, MFR and SFR were selected by analysis of field data from hydraulic and tracer tests, laboratory test data and water quality data. These properties were used to define a mathematical groundwater flow model of the WRA using AECL's MOTIF finite element code (Ophori et al. 1995, 1996). (author). 29 refs., 4 tabs., 12 figs

  15. Modeling liquid hydrogen cavitating flow with the full cavitation model

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, X.B.; Qiu, L.M.; Qi, H.; Zhang, X.J.; Gan, Z.H. [Institute of Refrigeration and Cryogenic Engineering, Zhejiang University, Hangzhou 310027 (China)

    2008-12-15

    Cavitation is the formation of vapor bubbles within a liquid where flow dynamics cause the local static pressure to drop below the vapor pressure. This paper strives towards developing an effective computational strategy to simulate liquid hydrogen cavitation relevant to liquid rocket propulsion applications. The aims are realized by performing a steady state computational fluid dynamic (CFD) study of liquid hydrogen flow over a 2D hydrofoil and an axisymmetric ogive in Hord's reports with a so-called full cavitation model. The thermodynamic effect was demonstrated with the assumption of thermal equilibrium between the gas phase and liquid phase. Temperature-dependent fluid thermodynamic properties were specified along the saturation line from the ''Gaspak 3.2'' databank. Justifiable agreement between the computed surface pressure, temperature and experimental data of Hord was obtained. Specifically, a global sensitivity analysis is performed to examine the sensitivity of the turbulent computations to the wall grid resolution, wall treatments and changes in model parameters. A proper near-wall model and grid resolution were suggested. The full cavitation model with default model parameters provided solutions with comparable accuracy to sheet cavitation in liquid hydrogen for the two geometries. (author)

  16. Mathematical model of the seismic electromagnetic signals (SEMS) in non crystalline substances

    Energy Technology Data Exchange (ETDEWEB)

    Dennis, L. C. C.; Yahya, N.; Daud, H.; Shafie, A. [Electromagnetic cluster, Universiti Teknologi Petronas, 31750 Tronoh, Perak (Malaysia)

    2012-09-26

    The mathematical model of seismic electromagnetic waves in non crystalline substances is developed and the solutions are discussed to show the possibility of improving the electromagnetic waves especially the electric field. The shear stress of the medium in fourth order tensor gives the equation of motion. Analytic methods are selected for the solutions written in Hansen vector form. From the simulated SEMS, the frequency of seismic waves has significant effects to the SEMS propagating characteristics. EM waves transform into SEMS or energized seismic waves. Traveling distance increases once the frequency of the seismic waves increases from 100% to 1000%. SEMS with greater seismic frequency will give seismic alike waves but greater energy is embedded by EM waves and hence further distance the waves travel.

  17. Mathematical model of the seismic electromagnetic signals (SEMS) in non crystalline substances

    International Nuclear Information System (INIS)

    Dennis, L. C. C.; Yahya, N.; Daud, H.; Shafie, A.

    2012-01-01

    The mathematical model of seismic electromagnetic waves in non crystalline substances is developed and the solutions are discussed to show the possibility of improving the electromagnetic waves especially the electric field. The shear stress of the medium in fourth order tensor gives the equation of motion. Analytic methods are selected for the solutions written in Hansen vector form. From the simulated SEMS, the frequency of seismic waves has significant effects to the SEMS propagating characteristics. EM waves transform into SEMS or energized seismic waves. Traveling distance increases once the frequency of the seismic waves increases from 100% to 1000%. SEMS with greater seismic frequency will give seismic alike waves but greater energy is embedded by EM waves and hence further distance the waves travel.

  18. Liquid-liquid phase transition and glass transition in a monoatomic model system.

    Science.gov (United States)

    Xu, Limei; Buldyrev, Sergey V; Giovambattista, Nicolas; Stanley, H Eugene

    2010-01-01

    We review our recent study on the polyamorphism of the liquid and glass states in a monatomic system, a two-scale spherical-symmetric Jagla model with both attractive and repulsive interactions. This potential with a parametrization for which crystallization can be avoided and both the glass transition and the liquid-liquid phase transition are clearly separated, displays water-like anomalies as well as polyamorphism in both liquid and glassy states, providing a unique opportunity to study the interplay between the liquid-liquid phase transition and the glass transition. Our study on a simple model may be useful in understanding recent studies of polyamorphism in metallic glasses.

  19. Improving the thermal stability and electrical parameters of a liquid crystalline material 4-n-(nonyloxy) benzoic acid by using Li ion beam irradiation

    Science.gov (United States)

    Kumar, Satendra; Verma, Rohit; Dwivedi, Aanchal; Dhar, R.; Tripathi, Ambuj

    2018-05-01

    Li ion beam irradiation studies on a liquid crystalline material 4-n-(nonyloxy) benzoic acid (NOBA) have been carried out. The material has phase sequence of I-N-SmC-Cr. Thermodynamic studies demonstrate that an irradiation fluence of 1×1013 ions-cm-2 results in the increased thermal stability of the smectic C (SmC) phase of the material. Dielectric measurements illustrate that the transverse component of the dielectric permittivity and hence the dielectric anisotropy of the material in the nematic (N) and SmC phases are increased as compared to those of the pure material due to irradiation. UV-Visible spectrum of the irradiated material shows an additional peak along with the peak of the pure material. The observed change in the thermodynamic and electrical parameters is attributed to the conversion of some of the dimers of NOBA to monomers of NOBA due to irradiation.

  20. Simple liquid models with corrected dielectric constants

    Science.gov (United States)

    Fennell, Christopher J.; Li, Libo; Dill, Ken A.

    2012-01-01

    Molecular simulations often use explicit-solvent models. Sometimes explicit-solvent models can give inaccurate values for basic liquid properties, such as the density, heat capacity, and permittivity, as well as inaccurate values for molecular transfer free energies. Such errors have motivated the development of more complex solvents, such as polarizable models. We describe an alternative here. We give new fixed-charge models of solvents for molecular simulations – water, carbon tetrachloride, chloroform and dichloromethane. Normally, such solvent models are parameterized to agree with experimental values of the neat liquid density and enthalpy of vaporization. Here, in addition to those properties, our parameters are chosen to give the correct dielectric constant. We find that these new parameterizations also happen to give better values for other properties, such as the self-diffusion coefficient. We believe that parameterizing fixed-charge solvent models to fit experimental dielectric constants may provide better and more efficient ways to treat solvents in computer simulations. PMID:22397577

  1. Vapor-deposited non-crystalline phase vs ordinary glasses and supercooled liquids: Subtle thermodynamic and kinetic differences

    International Nuclear Information System (INIS)

    Bhattacharya, Deepanjan; Sadtchenko, Vlad

    2015-01-01

    Vapor deposition of molecules on a substrate often results in glassy materials of high kinetic stability and low enthalpy. The extraordinary properties of such glasses are attributed to high rates of surface diffusion during sample deposition, which makes it possible for constituents to find a configuration of much lower energy on a typical laboratory time scale. However, the exact nature of the resulting phase and the mechanism of its formation are not completely understood. Using fast scanning calorimetry technique, we show that out-of-equilibrium relaxation kinetics and possibly the enthalpy of vapor-deposited films of toluene and ethylbenzene, archetypical fragile glass formers, are distinct from those of ordinary supercooled phase even when the deposition takes place at temperatures above the ordinary glass softening transition temperatures. These observations along with the absolute enthalpy dependences on deposition temperatures support the conjecture that the vapor-deposition may result in formation of non-crystalline phase of unique structural, thermodynamic, and kinetic properties

  2. Modeling leaks from liquid hydrogen storage systems.

    Energy Technology Data Exchange (ETDEWEB)

    Winters, William Stanley, Jr.

    2009-01-01

    This report documents a series of models for describing intended and unintended discharges from liquid hydrogen storage systems. Typically these systems store hydrogen in the saturated state at approximately five to ten atmospheres. Some of models discussed here are equilibrium-based models that make use of the NIST thermodynamic models to specify the states of multiphase hydrogen and air-hydrogen mixtures. Two types of discharges are considered: slow leaks where hydrogen enters the ambient at atmospheric pressure and fast leaks where the hydrogen flow is usually choked and expands into the ambient through an underexpanded jet. In order to avoid the complexities of supersonic flow, a single Mach disk model is proposed for fast leaks that are choked. The velocity and state of hydrogen downstream of the Mach disk leads to a more tractable subsonic boundary condition. However, the hydrogen temperature exiting all leaks (fast or slow, from saturated liquid or saturated vapor) is approximately 20.4 K. At these temperatures, any entrained air would likely condense or even freeze leading to an air-hydrogen mixture that cannot be characterized by the REFPROP subroutines. For this reason a plug flow entrainment model is proposed to treat a short zone of initial entrainment and heating. The model predicts the quantity of entrained air required to bring the air-hydrogen mixture to a temperature of approximately 65 K at one atmosphere. At this temperature the mixture can be treated as a mixture of ideal gases and is much more amenable to modeling with Gaussian entrainment models and CFD codes. A Gaussian entrainment model is formulated to predict the trajectory and properties of a cold hydrogen jet leaking into ambient air. The model shows that similarity between two jets depends on the densimetric Froude number, density ratio and initial hydrogen concentration.

  3. Liquid-crystalline polyesters with end nitroxyl radical and their use in living free-radical polymerization

    Czech Academy of Sciences Publication Activity Database

    Razina, A B.; Sedláková, Zdeňka; Bouchal, Karel; Tenkovtsev, A. V.; Ilavský, Michal

    2002-01-01

    Roč. 44, č. 9 (2002), s. 924-930 ISSN 0965-545X R&D Projects: GA AV ČR KSK4050111 Institutional research plan: CEZ:AV0Z4050913 Keywords : liquid crystal * polyesters * nitroxyl radical Subject RIV: CD - Macromolecular Chemistry Impact factor: 0.627, year: 2002

  4. Controlling the color of cholesteric liquid-crystalline films by photoirradiation of a chiroptical molecular switch used as dopant

    NARCIS (Netherlands)

    van Delden, RA; Huck, NPM; Feringa, BL; Delden, Richard A. van; Gelder, Marc B. van; Huck, Nina P.M.

    Using thin films of a cholesteric mixture of acrylates 2 and 3 doped with the chiroptical molecular switch (M)-trans-1, photo-control of the reflection color between red and green is possible. This doped liquid-crystal (LC) film can be used for photoinduced writing, color reading, and photoinduced

  5. Metastable liquid-liquid transition in a molecular model of water

    Science.gov (United States)

    Palmer, Jeremy C.; Martelli, Fausto; Liu, Yang; Car, Roberto; Panagiotopoulos, Athanassios Z.; Debenedetti, Pablo G.

    2014-06-01

    Liquid water's isothermal compressibility and isobaric heat capacity, and the magnitude of its thermal expansion coefficient, increase sharply on cooling below the equilibrium freezing point. Many experimental, theoretical and computational studies have sought to understand the molecular origin and implications of this anomalous behaviour. Of the different theoretical scenarios put forward, one posits the existence of a first-order phase transition that involves two forms of liquid water and terminates at a critical point located at deeply supercooled conditions. Some experimental evidence is consistent with this hypothesis, but no definitive proof of a liquid-liquid transition in water has been obtained to date: rapid ice crystallization has so far prevented decisive measurements on deeply supercooled water, although this challenge has been overcome recently. Computer simulations are therefore crucial for exploring water's structure and behaviour in this regime, and have shown that some water models exhibit liquid-liquid transitions and others do not. However, recent work has argued that the liquid-liquid transition has been mistakenly interpreted, and is in fact a liquid-crystal transition in all atomistic models of water. Here we show, by studying the liquid-liquid transition in the ST2 model of water with the use of six advanced sampling methods to compute the free-energy surface, that two metastable liquid phases and a stable crystal phase exist at the same deeply supercooled thermodynamic condition, and that the transition between the two liquids satisfies the thermodynamic criteria of a first-order transition. We follow the rearrangement of water's coordination shell and topological ring structure along a thermodynamically reversible path from the low-density liquid to cubic ice. We also show that the system fluctuates freely between the two liquid phases rather than crystallizing. These findings provide unambiguous evidence for a liquid-liquid transition in

  6. Photoorientation phenomena and structural properties of photochromic liquid crystalline azobenzene-containing polymethacrylate films with different spacer lengths

    Czech Academy of Sciences Publication Activity Database

    Bobrovsky, A.; Shibaev, V.; Piryazev, A.; Anokhin, D.V.; Ivanov, D.A.; Sinitsyna, O.; Hamplová, Věra; Kašpar, Miroslav; Bubnov, Alexej M.

    2017-01-01

    Roč. 218, č. 16 (2017), s. 1-10, č. článku 1700127. ISSN 1022-1352 R&D Projects: GA ČR GA16-12150S; GA MŠk(CZ) LH15305 Institutional support: RVO:68378271 Keywords : photoorientation phenomena * azobenzene * photo-optical properties * liquid crystal * photochromic materials Subject RIV: JJ - Other Materials OBOR OECD: Nano-materials (production and properties) Impact factor: 2.500, year: 2016

  7. Effect of co-monomers’ relative concentration on self-assembling behaviour of side-chain liquid crystalline elastomers

    Czech Academy of Sciences Publication Activity Database

    Domenici, V.; Milavec, J.; Bubnov, Alexej; Pociecha, D.; Zupančič, B.; Rešetič, A.; Hamplová, Věra; Gorecka, E.; Zalar, B.

    2014-01-01

    Roč. 4, č. 83 (2014), s. 44056-44064 ISSN 2046-2069 R&D Projects: GA ČR GA13-14133S Grant - others:AVČR(CZ) M100101204; AVČR(CZ) M100101211 Institutional support: RVO:68378271 Keywords : liquid crystal elastomers * nematic * smectic A * NMR * X-ray diffraction * DSC * thermo-mechanic properties * elastic properties * phase diagram Subject RIV: JJ - Other Materials Impact factor: 3.840, year: 2014

  8. First photoresponsive liquid crystalline materials with small layer shrinkage at the phase transition to the ferroelectric phase

    Czech Academy of Sciences Publication Activity Database

    Novotná, Vladimíra; Hamplová, Věra; Bubnov, Alexej; Kašpar, Miroslav; Glogarová, Milada; Kapernaum, N.; Bezner, S.; Giesselmann, F.

    2009-01-01

    Roč. 19, č. 23 (2009), s. 3992-3997 ISSN 0959-9428 R&D Projects: GA MŠk MEB050818; GA AV ČR IAA100100710; GA MŠk OC 175; GA AV ČR(CZ) GA202/09/0047 Institutional research plan: CEZ:AV0Z10100520 Keywords : photosensitive * liquid crystals * De Vries behaviour * layer shrinkage Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.795, year: 2009

  9. Chiral HPLC for a study of the optical purity of new liquid crystalline materials derived from lactic acid

    Czech Academy of Sciences Publication Activity Database

    Vojtylová, Terézia; Kašpar, Miroslav; Hamplová, Věra; Novotná, Vladimíra; Sýkora, D.

    2014-01-01

    Roč. 87, č. 8 (2014), s. 758-769 ISSN 0141-1594 R&D Projects: GA ČR GA13-14133S Institutional support: RVO:68378271 Keywords : lactic acid derivative * smectic phase * high performance liquid chromatography * chiral separation Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 0.954, year: 2014 http://www.tandfonline.com/doi/abs/10.1080/01411594.2014.893344#.VGxWfVeNrcs

  10. Geothermal modelling of faulted metamorphic crystalline crust: a new model of the Continental Deep Drilling Site KTB (Germany)

    Science.gov (United States)

    Szalaiová, Eva; Rabbel, Wolfgang; Marquart, Gabriele; Vogt, Christian

    2015-11-01

    The area of the 9.1-km-deep Continental Deep Drillhole (KTB) in Germany is used as a case study for a geothermal reservoir situated in folded and faulted metamorphic crystalline crust. The presented approach is based on the analysis of 3-D seismic reflection data combined with borehole data and hydrothermal numerical modelling. The KTB location exemplarily contains all elements that make seismic prospecting in crystalline environment often more difficult than in sedimentary units, basically complicated tectonics and fracturing and low-coherent strata. In a first step major rock units including two known nearly parallel fault zones are identified down to a depth of 12 km. These units form the basis of a gridded 3-D numerical model for investigating temperature and fluid flow. Conductive and advective heat transport takes place mainly in a metamorphic block composed of gneisses and metabasites that show considerable differences in thermal conductivity and heat production. Therefore, in a second step, the structure of this unit is investigated by seismic waveform modelling. The third step of interpretation consists of applying wavenumber filtering and log-Gabor-filtering for locating fractures. Since fracture networks are the major fluid pathways in the crystalline, we associate the fracture density distribution with distributions of relative porosity and permeability that can be calibrated by logging data and forward modelling of the temperature field. The resulting permeability distribution shows values between 10-16 and 10-19 m2 and does not correlate with particular rock units. Once thermohydraulic rock properties are attributed to the numerical model, the differential equations for heat and fluid transport in porous media are solved numerically based on a finite difference approach. The hydraulic potential caused by topography and a heat flux of 54 mW m-2 were applied as boundary conditions at the top and bottom of the model. Fluid flow is generally slow and

  11. Modeling early in situ wetting of a compacted bentonite buffer installed in low permeable crystalline bedrock

    Science.gov (United States)

    Dessirier, B.; Frampton, A.; Fransson, À.; Jarsjö, J.

    2016-08-01

    The repository concept for geological disposal of spent nuclear fuel in Sweden and Finland is planned to be constructed in sparsely fractured crystalline bedrock and with an engineered bentonite buffer to embed the waste canisters. An important stage in such a deep repository is the postclosure phase following the deposition and the backfilling operations when the initially unsaturated buffer material gets hydrated by the groundwater delivered by the natural bedrock. We use numerical simulations to interpret observations on buffer wetting gathered during an in situ campaign, the Bentonite Rock Interaction Experiment, in which unsaturated bentonite columns were introduced into deposition holes in the floor of a 417 m deep tunnel at the Äspö Hard Rock Laboratory in Sweden. Our objectives are to assess the performance of state-of-the-art flow models in reproducing the buffer wetting process and to investigate to which extent dependable predictions of buffer wetting times and saturation patterns can be made based on information collected prior to buffer insertion. This would be important for preventing insertion into unsuitable bedrock environments. Field data and modeling results indicate the development of a de-saturated zone in the rock and show that in most cases, the presence or absence of fractures and flow heterogeneity are more important factors for correct wetting predictions than the total inflow. For instance, for an equal open-hole inflow value, homogeneous inflow yields much more rapid buffer wetting than cases where fractures are represented explicitly thus creating heterogeneous inflow distributions.

  12. Liquidity and liquidity cost vs. bank profitability. A model analysis attempt

    OpenAIRE

    Boguslaw Guzik

    2008-01-01

    The author suggests a “model” of relations between liquidity, costs of liquidity and basic or empirical profitability. The first part of the article present the idea of the model analysis. The author makes an effort to explain the frequent empirical paradox – when an increase of liquidity is accompanied by an increase in profitability. The second part present the model analysis in more detail. The author refers to the economic and econometrical model formation. He suggests using the bank prof...

  13. Assessment of site-scale hydrogeological modelling possibilities in crystalline hard rock for safety appraisal

    Energy Technology Data Exchange (ETDEWEB)

    Geier, J. [Cleanwater Hardrock Consulting, Corvallis, OR (United States); Luukkonen, A.

    2012-09-15

    This review describes the state-of-the-art in hydrogeological modelling for safety-case studies related to spent-fuel repositories in crystalline hard rock, focusing on issues of relevance for the KBS-3 disposal concept in Nordic environments. The review includes a survey of model capabilities and assumptions regarding groundwater flow processes, geological and excavation-related features, and boundary conditions for temperate, periglacial, and glacial climates. Modelling approaches are compared for research sites including the Stripa mine (Sweden), the Grimsel Test Site (Switzerland), the Whiteshell Underground Research Laboratory (Canada), the Aspo Hard Rock Laboratory and Simpevarp-Laxemar site (Sweden), the Forsmark site (Sweden), the Waste Isolation Pilot Plant site (USA), and Olkiluoto (Finland). Current hydrogeological models allow realistic representations, but are limited by availability of data to constrain their properties. Examples of calibrations of stochastic representations of heterogeneity are still scarce. Integrated models that couple flow and non-reactive transport are now well established, particularly those based on continuum representations. Models that include reactive transport are still mainly in the realm of research tools. Thus far, no single software tool allows fully coupled treatment of all relevant thermal, hydraulic, mechanical, and chemical transport processes in the bedrock, together with climate-related physical processes at the ground surface, and with explicit treatment of bedrock heterogeneity. Hence practical applications require combinations of models based on different simplifications. Key improvements can be expected in treatment of the unsaturated zone, simulation of heterogeneous infiltration at the surface, and hydromechanical coupling. Significant advances have already been made in the amounts and types of data that can be used in site-scale models, including large datasets to define topography and other surface

  14. Liquid surface model for carbon nanotube energetics

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Mathew, Maneesh; Solov'yov, Andrey V.

    2008-01-01

    an important insight in the energetics and stability of nanotubes of different chirality and might be important for the understanding of nanotube growth process. For the computations we use empirical Brenner and Tersoff potentials and discuss their applicability to the study of carbon nanotubes. From......In the present paper we developed a model for calculating the energy of single-wall carbon nanotubes of arbitrary chirality. This model, which we call as the liquid surface model, predicts the energy of a nanotube with relative error less than 1% once its chirality and the total number of atoms...... the calculated energies we determine the elastic properties of the single-wall carbon nanotubes (Young modulus, curvature constant) and perform a comparison with available experimental measurements and earlier theoretical predictions....

  15. 3D nanoporous graphene films converted from liquid-crystalline holey graphene oxide for thin and high-performance supercapacitors

    Science.gov (United States)

    Wang, Bin; Liu, Jinzhang; Zhao, Yi; Zheng, Dezhi; Li, Yan; Sha, Jiangbo

    2018-01-01

    Holey graphene oxide (HGO) is prepared and its liquid crystal (LC) formation in water is investigated. The blade-coated LC-HGO hydrogel is hydrothermally reduced to form 3D nanoporous films used as supercapacitor electrodes. Holey graphene sheets are rumpled and interconnected to form a cellular structure with pore size around 100 nm during the reduction process. Reduced HGO films with different thicknesses are integrated into solid-state symmetric supercapacitors and their electrochemical performances are studied. High specific capacitance up to 304 F g-1 and high volumetric capacitance around 400 F cm-3 are achieved from our thin and flexible devices.

  16. Effect of metallic silver nanoparticles on the alignment and relaxation behaviour of liquid crystalline material in smectic C* phase

    Science.gov (United States)

    Vimal, Tripti; Kumar Gupta, Swadesh; Katiyar, Rohit; Srivastava, Atul; Czerwinski, Michal; Krup, Katarzyna; Kumar, Sandeep; Manohar, Rajiv

    2017-09-01

    The influence of silver nanoparticles dispersed in a Ferroelectric Liquid Crystal (FLC) on the properties of the resultant composite system has been investigated by thermal, electro-optical, and dielectric methods. We show that the concentration of thiol capped silver nanoparticles is a critical factor in governing the alignment of nanoparticles (NPs) in the host FLC. The orientation of NPs in composite samples affects the ordering of the LC (Liquid Crystal) phase and consequently changes the various phase transition temperatures of the host LC. Formation of self-assembled 2D (two dimensional) arrays of nanoparticles is observed for high concentration of dopant in the LC, oriented perpendicular to the direction of rubbing. We propose that the molecular interaction between the thiol capped NPs and LC molecules is the key factor behind such an arrangement of NPs. Orientation of NPs has affected the relaxation behaviour and various other material parameters, significantly. A noteworthy change in DC conductivity articulates our proposed idea of the formation of 2D array of NPs perpendicular to the direction of rubbing. This comprehensive study endorses the importance of dopant concentration in modifying the properties of the host LC material.

  17. Synthesis, characterization and electro-optic properties of novel siloxane liquid crystalline with a large tilt angle

    International Nuclear Information System (INIS)

    Liao, Chien-Tung; Lee, Jiunn-Yih; Lai, Chiu-Chun

    2011-01-01

    Research highlights: → In this study we report the synthesis and characterization of new ferroelectric liquid crystal material. → We examined the influence of the addition of a trisiloxane end-group on one side-chain of an achiral alkyl chain on the phase transition. → Finally, the properties of the chiral smectic C (SmC*) phase were measured for target compounds. - Abstract: This paper presents a study of the ferroelectric behavior in low molar mass organosiloxane liquid crystal materials. A few novel series of compounds with a large tilt angle were synthesized, and the mesophases exhibited were compared. The mesophases under discussion were investigated by means of polarizing microscopy (POM), differential scanning calorimetry (DSC), X-ray diffraction (XRD) and electro-optical experiments. The influence of the molecular structure on the occurrence of the chiral smectic C (SmC*) phase was investigated. Finally, the electro-optical properties of the SmC* phase, such as tilt angle, dielectric permittivity and switching behavior were also measured. As a consequence, the correlation between the electro-optical properties and chemical structures of these compounds was investigated.

  18. Symmetric bi-pyridyl banana-shaped molecule and its intermolecular hydrogen bonding liquid-crystalline complexes

    Science.gov (United States)

    Sui, Dan; Hou, Qiufei; Chai, Jia; Ye, Ling; Zhao, Liyan; Li, Min; Jiang, Shimei

    2008-11-01

    A new symmetric bi-pyridyl banana-shaped molecule 1,3-phenylene diisonicotinate (PDI) was designed and synthesized. Its molecular structure was confirmed by FTIR, Elemental analysis and 1H NMR. X-ray crystallographic study reveals that there is an angle of approximate 118° among the centroids of the three rings (pyridyl-phenyl-pyridyl) in each PDI molecule indicating a desired banana shape. In addition, a series of liquid crystal complexes nBA:PDI:nBA induced by intermolecular hydrogen bonding between PDI (proton acceptor) and 4-alkoxybenzoic acids (nBA, proton donor) were synthesized and characterized. The mesomorphism properties and optical textures of the complex of nBA:PDI:nBA were investigated by differential scanning calorimetry, polarizing optical microscope and X-ray diffraction.

  19. Thermodynamic model for grain boundary effects on hydrogen solubility, diffusivity and permeability in poly-crystalline tungsten

    Energy Technology Data Exchange (ETDEWEB)

    Oda, Takuji, E-mail: oda@snu.ac.kr

    2016-11-15

    Highlights: • A thermodynamic model to simulate grain boundary effects on hydrogen behaviors in poly-crystalline W was established. • With this model, the effective solubility, diffusivity and permeability of hydrogen are calculated as a function of grain size. • Grain boundary significantly change the hydrogen behaviors in poly-crystalline W up to around 1000 K. - Abstract: A thermodynamic model to evaluate effects of grain boundary (GB) on hydrogen behaviors in poly-crystalline tungsten is established. With this model, the effective solubility, diffusivity and permeability of hydrogen in tungsten equilibrated with surrounding H{sub 2} gas can be calculated as a function of grain size, temperature and H{sub 2} partial pressure. By setting 1.0 eV to the binding energy of hydrogen to GBs and 0.4 eV to the diffusion barrier of hydrogen along GBs, the model reasonably reproduces some experimental data on the effective diffusivity and permeability. Comparisons between calculation results by the model and available experimental data show that GBs significantly affect the hydrogen behaviors up to around 1000 K or higher in practical materials. Therefore, the effects of GBs need to be considered in analysis of experimental results, for which the present model can be utilized, and in prediction of tritium inventory and leakage in fusion reactors.

  20. Improved modeling of two-dimensional transitions in dense phases on crystalline surfaces. Krypton-graphite system.

    Science.gov (United States)

    Ustinov, E A

    2015-02-21

    This paper presents a refined technique to describe two-dimensional phase transitions in dense fluids adsorbed on a crystalline surface. Prediction of parameters of 2D liquid-solid equilibrium is known to be an extremely challenging problem, which is mainly due to a small difference in thermodynamic functions of coexisting phases and lack of accuracy of numerical experiments in case of their high density. This is a serious limitation of various attempts to circumvent this problem. To improve this situation, a new methodology based on the kinetic Monte Carlo method was applied. The methodology involves analysis of equilibrium gas-liquid and gas-solid systems undergoing an external potential, which allows gradual shifting parameters of the phase coexistence. The interrelation of the chemical potential and tangential pressure for each system is then treated with the Gibbs-Duhem equation to obtain the point of intersection corresponding to the liquid/solid-solid equilibrium coexistence. The methodology is demonstrated on the krypton-graphite system below and above the 2D critical temperature. Using experimental data on the liquid-solid and the commensurate-incommensurate transitions in the krypton monolayer derived from adsorption isotherms, the Kr-graphite Lennard-Jones parameters have been corrected resulting in a higher periodic potential modulation.

  1. Laser performance and modeling of RE3+:YAG double-clad crystalline fiber waveguides

    Science.gov (United States)

    Li, Da; Lee, Huai-Chuan; Meissner, Stephanie K.; Meissner, Helmuth E.

    2018-02-01

    We report on laser performance of ceramic Yb:YAG and single crystal Tm:YAG double-clad crystalline fiber waveguide (CFW) lasers towards the goal of demonstrating the design and manufacturing strategy of scaling to high output power. The laser component is a double-clad CFW, with RE3+:YAG (RE = Yb, Tm respectively) core, un-doped YAG inner cladding, and ceramic spinel or sapphire outer cladding. Laser performance of the CFW has been demonstrated with 53.6% slope efficiency and 27.5-W stable output power at 1030-nm for Yb:YAG CFW, and 31.6% slope efficiency and 46.7-W stable output power at 2019-nm for Tm:YAG CFW, respectively. Adhesive-Free Bond (AFB®) technology enables a designable refractive index difference between core and inner cladding, and designable core and inner cladding sizes, which are essential for single transverse mode CFW propagation. To guide further development of CFW designs, we present thermal modeling, power scaling and design of single transverse mode operation of double-clad CFWs and redefine the single-mode operation criterion for the double-clad structure design. The power scaling modeling of double-clad CFW shows that in order to achieve the maximum possible output power limited by the physical properties, including diode brightness, thermal lens effect, and simulated Brillion scattering, the length of waveguide is in the range of 0.5 2 meters. The length of an individual CFW is limited by single crystal growth and doping uniformity to about 100 to 200 mm lengths, and also by availability of starting crystals and manufacturing complexity. To overcome the limitation of CFW lengths, end-to-end proximity-coupling of CFWs is introduced.

  2. Methods and uncertainty estimations of 3-D structural modelling in crystalline rocks: a case study

    Directory of Open Access Journals (Sweden)

    R. Schneeberger

    2017-09-01

    Full Text Available Exhumed basement rocks are often dissected by faults, the latter controlling physical parameters such as rock strength, porosity, or permeability. Knowledge on the three-dimensional (3-D geometry of the fault pattern and its continuation with depth is therefore of paramount importance for applied geology projects (e.g. tunnelling, nuclear waste disposal in crystalline bedrock. The central Aar massif (Central Switzerland serves as a study area where we investigate the 3-D geometry of the Alpine fault pattern by means of both surface (fieldwork and remote sensing and underground ground (mapping of the Grimsel Test Site information. The fault zone pattern consists of planar steep major faults (kilometre scale interconnected with secondary relay faults (hectometre scale. Starting with surface data, we present a workflow for structural 3-D modelling of the primary faults based on a comparison of three extrapolation approaches based on (a field data, (b Delaunay triangulation, and (c a best-fitting moment of inertia analysis. The quality of these surface-data-based 3-D models is then tested with respect to the fit of the predictions with the underground appearance of faults. All three extrapolation approaches result in a close fit (> 10 % when compared with underground rock laboratory mapping. Subsequently, we performed a statistical interpolation based on Bayesian inference in order to validate and further constrain the uncertainty of the extrapolation approaches. This comparison indicates that fieldwork at the surface is key for accurately constraining the geometry of the fault pattern and enabling a proper extrapolation of major faults towards depth. Considerable uncertainties, however, persist with respect to smaller-sized secondary structures because of their limited spatial extensions and unknown reoccurrence intervals.

  3. Methods and uncertainty estimations of 3-D structural modelling in crystalline rocks: a case study

    Science.gov (United States)

    Schneeberger, Raphael; de La Varga, Miguel; Egli, Daniel; Berger, Alfons; Kober, Florian; Wellmann, Florian; Herwegh, Marco

    2017-09-01

    Exhumed basement rocks are often dissected by faults, the latter controlling physical parameters such as rock strength, porosity, or permeability. Knowledge on the three-dimensional (3-D) geometry of the fault pattern and its continuation with depth is therefore of paramount importance for applied geology projects (e.g. tunnelling, nuclear waste disposal) in crystalline bedrock. The central Aar massif (Central Switzerland) serves as a study area where we investigate the 3-D geometry of the Alpine fault pattern by means of both surface (fieldwork and remote sensing) and underground ground (mapping of the Grimsel Test Site) information. The fault zone pattern consists of planar steep major faults (kilometre scale) interconnected with secondary relay faults (hectometre scale). Starting with surface data, we present a workflow for structural 3-D modelling of the primary faults based on a comparison of three extrapolation approaches based on (a) field data, (b) Delaunay triangulation, and (c) a best-fitting moment of inertia analysis. The quality of these surface-data-based 3-D models is then tested with respect to the fit of the predictions with the underground appearance of faults. All three extrapolation approaches result in a close fit ( > 10 %) when compared with underground rock laboratory mapping. Subsequently, we performed a statistical interpolation based on Bayesian inference in order to validate and further constrain the uncertainty of the extrapolation approaches. This comparison indicates that fieldwork at the surface is key for accurately constraining the geometry of the fault pattern and enabling a proper extrapolation of major faults towards depth. Considerable uncertainties, however, persist with respect to smaller-sized secondary structures because of their limited spatial extensions and unknown reoccurrence intervals.

  4. Combination of confocal principle and aperture stop separation improves suppression of crystalline lens fluorescence in an eye model.

    Science.gov (United States)

    Klemm, Matthias; Blum, Johannes; Link, Dietmar; Hammer, Martin; Haueisen, Jens; Schweitzer, Dietrich

    2016-09-01

    Fluorescence lifetime imaging ophthalmoscopy (FLIO) is a new technique to detect changes in the human retina. The autofluorescence decay over time, generated by endogenous fluorophores, is measured in vivo. The strong autofluorescence of the crystalline lens, however, superimposes the intensity decay of the retina fluorescence, as the confocal principle is not able to suppress it sufficiently. Thus, the crystalline lens autofluorescence causes artifacts in the retinal fluorescence lifetimes determined from the intensity decays. Here, we present a new technique to suppress the autofluorescence of the crystalline lens by introducing an annular stop into the detection light path, which we call Schweitzer's principle. The efficacy of annular stops with an outer diameter of 7 mm and inner diameters of 1 to 5 mm are analyzed in an experimental setup using a model eye based on fluorescent dyes. Compared to the confocal principle, Schweitzer's principle with an inner diameter of 3 mm is able to reduce the simulated crystalline lens fluorescence to 4%, while 42% of the simulated retina fluorescence is preserved. Thus, we recommend the implementation of Schweitzer's principle in scanning laser ophthalmoscopes used for fundus autofluorescence measurements, especially the FLIO device, for improved image quality.

  5. Light Path Model of Fiber Optic Liquid Level Sensor Considering Residual Liquid Film on the Wall

    Directory of Open Access Journals (Sweden)

    Zhijun Zhang

    2015-01-01

    Full Text Available The working principle of the refractive-type fiber optic liquid level sensor is analyzed in detail based on the light refraction principle. The optic path models are developed in consideration of common simplification and the residual liquid film on the glass tube wall. The calculating formulae for the model are derived, constraint conditions are obtained, influencing factors are discussed, and the scopes and skills of application are analyzed through instance simulations. The research results are useful in directing the correct usage of the fiber optic liquid level sensor, especially in special cases, such as those involving viscous liquid in the glass tube monitoring.

  6. Modeling of Particle Engulfment during the Growth of Crystalline Silicon for Solar Cells

    Science.gov (United States)

    Tao, Yutao

    A major challenge for the growth of multi-crystalline silicon is the formation of carbide and nitride precipitates in the melt that are engulfed by the solidification front to form inclusions. These lower cell efficiency and can lead to wafer breakage and sawing defects. Minimizing the number of these engulfed particles will promote lower cost and higher quality silicon and will advance progress in commercial solar cell production. To better understand the physical mechanisms responsible for such inclusions during crystal growth, we have developed finite-element, moving-boundary analyses to assess particle dynamics during engulfment via solidification fronts. Two-dimensional, steady-state and dynamic models are developed using the Galerkin finite element method and elliptic mesh generation techniques in an arbitrary Eulerian-Lagrangian (ALE) implementation. This numerical approach allows for an accurate representation of forces and dynamics previously inaccessible by approaches using analytical approximations. We reinterpret the significance of premelting via the definition of an unambiguous critical velocity for engulfment from steady-state analysis and bifurcation theory. Parametric studies are then performed to uncover the dependence of critical growth velocity upon some important physical properties. We also explore the complicated transient behaviors due to oscillating crystal growth conditions as well as the nonlinear nature related with temperature gradients and solute effects in the system. When compared with results for the SiC-Si system measured during ParSiWal experiments conducted by our collaborators, our model predicts a more realistic scaling of critical velocity with particle size than that predicted by prior theories. However, the engulfment growth velocity observed in the subsequent experiment onboard the TEXUS sounding rocket mission turned out to be unexpectedly higher. To explain this model discrepancy, a macroscopic model is developed in order

  7. Crystalline phase, microstructure, and aqueous stability of zirconolite-barium borosilicate glass-ceramics for immobilization of simulated sulfate bearing high-level liquid waste

    Science.gov (United States)

    Wu, Lang; Xiao, Jizong; Wang, Xin; Teng, Yuancheng; Li, Yuxiang; Liao, Qilong

    2018-01-01

    The crystalline phase, microstructure, and aqueous stability of zirconolite-barium borosilicate glass-ceramics with different content (0-30 wt %) of simulated sulfate bearing high-level liquid waste (HLLW) were evaluated. The sulfate phase segregation in vitrification process was also investigated. The results show that the glass-ceramics with 0-20 wt% of HLLW possess mainly zirconolite phase along with a small amount baddeleyite phase. The amount of perovskite crystals increases while the amount of zirconolite crystals decreases when the HLLW content increases from 20 to 30 wt%. For the samples with 20-30 wt% HLLW, yellow phase was observed during the vitrification process and it disappeared after melting at 1150 °C for 2 h. The viscosity of the sample with 16 wt% HLLW (HLLW-16) is about 27 dPa·s at 1150 °C. The addition of a certain amount (≤20 wt %) of HLLW has no significant change on the aqueous stability of glass-ceramic waste forms. After 28 days, the 90 °C PCT-type normalized leaching rates of Na, B, Si, and La of the sample HLLW-16 are 7.23 × 10-3, 1.57 × 10-3, 8.06 × 10-4, and 1.23 × 10-4 g·m-2·d-1, respectively.

  8. Liquid-Liquid Phase Transition and Glass Transition in a Monoatomic Model System

    Directory of Open Access Journals (Sweden)

    Nicolas Giovambattista

    2010-12-01

    Full Text Available We review our recent study on the polyamorphism of the liquid and glass states in a monatomic system, a two-scale spherical-symmetric Jagla model with both attractive and repulsive interactions. This potential with a parametrization for which crystallization can be avoided and both the glass transition and the liquid-liquid phase transition are clearly separated, displays water-like anomalies as well as polyamorphism in both liquid and glassy states, providing a unique opportunity to study the interplay between the liquid-liquid phase transition and the glass transition. Our study on a simple model may be useful in understanding recent studies of polyamorphism in metallic glasses.

  9. Crystalline and Crystalline International Disposal Activities

    Energy Technology Data Exchange (ETDEWEB)

    Viswanathan, Hari S. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chu, Shaoping [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Dittrich, Timothy M. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Hyman, Jeffrey De' Haven [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Karra, Satish [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Makedonska, Nataliia [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Reimus, Paul William [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-03-06

    This report presents the results of work conducted between September 2015 and July 2016 at Los Alamos National Laboratory in the crystalline disposal and crystalline international disposal work packages of the Used Fuel Disposition Campaign (UFDC) for DOE-NE’s Fuel Cycle Research and Development program. Los Alamos focused on two main activities during this period: Discrete fracture network (DFN) modeling to describe flow and radionuclide transport in complex fracture networks that are typical of crystalline rock environments, and a comprehensive interpretation of three different colloid-facilitated radionuclide transport experiments conducted in a fractured granodiorite at the Grimsel Test Site in Switzerland between 2002 and 2013. Chapter 1 presents the results of the DFN work and is divided into three main sections: (1) we show results of our recent study on the correlation between fracture size and fracture transmissivity (2) we present an analysis and visualization prototype using the concept of a flow topology graph for characterization of discrete fracture networks, and (3) we describe the Crystalline International work in support of the Swedish Task Force. Chapter 2 presents interpretation of the colloidfacilitated radionuclide transport experiments in the crystalline rock at the Grimsel Test Site.

  10. Interpretation of cw-ESR spectra of p-methyl-thio-phenyl-nitronyl nitroxide in a nematic liquid crystalline phase.

    Science.gov (United States)

    Collauto, Alberto; Zerbetto, Mirco; Brustolon, Marina; Polimeno, Antonino; Caneschi, Andrea; Gatteschi, Dante

    2012-03-07

    In this paper we report on the characterization by continuous wave electron spin resonance spectroscopy (cw-ESR) of a nitronyl nitroxide radical in a nematic phase. A detailed analysis is performed by exploiting an innovative modeling strategy alternative to the usual spectral simulation approach: most of the molecular parameters needed to calculate the spectrum are evaluated a priori and the ESR spectrum is obtained by direct application of the stochastic Liouville equation. Allowing a limited set of fitting parameters it is possible to reproduce satisfactorily ESR spectra in the temperature range 260 K-340 K including the nematic-to-isotropic phase transition (325.1 K). Our results open the way to a more quantitative understanding of the ordering and mobility of nitronyl nitroxide radicals in nanostructured environments.

  11. A model system for carbohydrates interactions on single-crystalline Ru surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Thanh Nam

    2015-07-01

    In this thesis, I present a model system for carbohydrate interactions with single-crystalline Ru surfaces. Geometric and electronic properties of copper phthalocyanine (CuPc) on top of graphene on hexagonal Ru(0001), rectangular Ru(10 anti 10) and vicinal Ru(1,1, anti 2,10) surfaces have been studied. First, the Fermi surfaces and band structures of the three Ru surfaces were investigated by high-resolution angle-resolved photoemission spectroscopy. The experimental data and theoretical calculations allow to derive detailed information about the momentum-resolved electronic structure. The results can be used as a reference to understand the chemical and catalytic properties of Ru surfaces. Second, graphene layers were prepared on the three different Ru surfaces. Using low-energy electron diffraction and scanning tunneling microscopy, it was found that graphene can be grown in well-ordered structures on all three surfaces, hexagonal Ru(0001), rectangular Ru(10 anti 10) and vicinal Ru(1,1, anti 2,10), although they have different surface symmetries. Evidence for a strong interaction between graphene and Ru surfaces is a 1.3-1.7 eV increase in the graphene π-bands binding energy with respect to free-standing graphene sheets. This energy variation is due to the hybridization between the graphene pi bands and the Ru 4d electrons, while the lattice mismatch does not play an important role in the bonding between graphene and Ru surfaces. Finally, the geometric and electronic structures of CuPc on Ru(10 anti 10), graphene/Ru(10 anti 10), and graphene/Ru(0001) have been studied in detail. CuPc molecules can be grown well-ordered on Ru(10 anti 10) but not on Ru(0001). The growth of CuPc on graphene/Ru(10 anti 10) and Ru(0001) is dominated by the Moire pattern of graphene. CuPc molecules form well-ordered structures with rectangular unit cells on graphene/Ru(10 anti 10) and Ru(0001). The distance of adjacent CuPc molecules is 15±0.5 Aa and 13±0.5 Aa on graphene/Ru(0001

  12. Synthesis and Characterization of Liquid Crystalline Copolymethacrylates, Copolyacrylates and Copolysiloxanes Containing 4-Methoxy-4’-Hydroxy-alpha-Methylstilbene and 4-Hydroxy-4’-Methoxy-alpha-Methylstilbene Constitutional Isomers as Side Groups.

    Science.gov (United States)

    1987-01-01

    10*C, concentrated sulfuric acid (31.0 g, 0.32 mole ) was added dropwise during 1.5 hr. The reaction mixture was stirred at this temperature for 2...characterization of the polymethacrylates . Indifferent of the thermal history and - ., .. _%,, n -x,, ; *> ;.. ’ . ,..... *p.****, * . - _. .. ... .~ • ’ -18...followed by a liquid crystalline mesophase, and the isotropization transition. Only the polymethacrylate containing eleven methylenic units in the

  13. Effects of counterion valency on the damping of phonons propagating along the axial direction of liquid-crystalline DNA

    Science.gov (United States)

    Liu, Yun; Chen, Sow-Hsin; Berti, Debora; Baglioni, Piero; Alatas, Ahmet; Sinn, Harald; Alp, Ercan; Said, Ayman

    2005-12-01

    The phonon propagation and damping along the axial direction of films of aligned 40wt% calf-thymus DNA rods are studied by inelastic x-ray scattering (IXS). The IXS spectra are analyzed with the generalized three effective eigenmode theory, from which we extract the dynamic structure factor S (Q,E) as a function of transferred energy E =ℏω, and the magnitude of the transferred wave vector Q. S (Q,E) of a DNA sample typically consists of three peaks, one central Rayleigh scattering peak, and two symmetric Stokes and anti-Stokes Brillouin side peaks. By analyzing the Brillouin peaks, the phonon excitation energy and damping can be extracted at different Q values from about 4 to 30nm-1. A high-frequency sound speed is obtained from the initial slope of the linear portion of the dispersion relation below Q =4nm-1. The high-frequency sound speed obtained in this Q range is 3100m /s, which is about twice faster than the ultrasound speed of 1800m/s, measured by Brillouin light scattering at Q ˜0.01nm-1 at the similar hydration level. Our observations provide further evidence of the strong coupling between the internal dynamics of a DNA molecule and the dynamics of the solvent. The effect on damping and propagation of phonons along the axial direction of DNA rods due to divalent and trivalent counterions has been studied. It is found that the added multivalent counterions introduce stronger phonon damping. The phonons at the range between ˜12.5 and ˜22.5nm-1 are overdamped by the added counterions according to our model analyses. The intermediate scattering function is extracted and it shows a clear two-step relaxation with the fast relaxation time ranging from 0.1 to 4ps.

  14. Numerical modeling of liquid feeding in the liquid-fed ceramic melter

    International Nuclear Information System (INIS)

    Hjelm, R.L.; Donovan, T.E.

    1979-10-01

    A modeling scheme developed by the Pacific Northwest Laboratory numerically simulates the behavior of the Liquid-Fed Ceramic Melter (LFCM) during liquid feeding. The computer code VECTRA (Vorticity Energy Code for TRansport Analysis) was used to simulate the LFCM in the idling and liquid feeding modes. Results for each simulation include molten glass temperature profiles and isotherm contour plots, stream function contour plots, heat generation rate contour plots, refractory isotherms, and heat balances. The results indicated that the model showed no major deviations from real LFCM behavior and that high throughput should be attainable. They also indicated that reboil was a possibility as a steady liquid feeding state was approached, very steep temperature gradients exist in the Monofrax K-3, and that phase separation could occur in the bottom corners during liquid feeding and over the entire floor while idling

  15. A weakly compressible formulation for modelling liquid-gas sloshing

    CSIR Research Space (South Africa)

    Heyns, Johan A

    2012-09-01

    Full Text Available This study presents the development and extension of free-surface modelling techniques with the purpose of improving the modelling accuracy for liquid-gas sloshing. Considering high density ratio fluids under low Mach number conditions...

  16. Functional disubstituted polyacetylenes: Synthesis, liquid crystallinity, light emission, and fluorescent photopatterning of biphenyl-containing poly(1-phenyl-octyne)s with different functional bridges.

    Science.gov (United States)

    Lam, Jacky W Y; Qin, Anjun; Dong, Yuping; Lai, Lo Ming; Häussler, Matthias; Dong, Yongqiang; Tang, Ben Zhong

    2006-11-02

    Biphenyl (Biph)-containing 1-phenyl-1-octynes and their polymers are synthesized, and the effects of functional bridge groups on the mesomorphic and optical properties of the polymers are studied. The nonmesomorphic disubstituted acetylene monomers (C6H13)C[triple bond]C(C6H4)O(CH2)12O-Biph-OC7H15 (1), (C6H13)C[triple bond]C(C6H4)O(CH2)11OOC-Biph-OC7H15 (2), and (C6H13)C[triple bond]C(C6H4)CO2(CH2)12OOC-Biph-OC7H15 (3) are prepared by multistep reaction routes and converted into their corresponding polymers P1-P3 by a WCl6-Ph4Sn catalyst. The structures and properties of the polymers are characterized and evaluated by NMR, TGA, DSC, POM, XRD, UV, and PL analyses. The mesogenic pendants have endowed the polymers with high thermal stability (> or =400 degrees C). While P1 exhibits no liquid crystallinity, P2 and P3 form enantiotropic S(A) phase with a monolayer structure. Upon photoexcitation, the polymers emit blue and blue-green lights of 460 and 480 nm, respectively, in THF with quantum efficiencies larger than 30%. UV irradiation of a thin film of P2 through a mask oxidizes and quenches the light emission of the exposed regions, generating a two-dimensional luminescent photoimage.

  17. Phospholipids chiral at phosphorus. Dramatic effects of phosphorus chirality on the deuterium NMR properties of the choline head group of phospholipids in the liquid crystalline phase

    International Nuclear Information System (INIS)

    Loffredo, W.M.; Jiang, Rutai; Tsai, Mingdaw

    1990-01-01

    To probe the motional and conformational propertis of the choline head group of 1,2-dipalmitoyl-sn-glycero-3-thiophosphocholine (DPPsC), the R p , S p , and R p + S p isomers of [α-D 2 ]DPPsC, [β-D 2 ]DPPsC, and [δ-D 9 ]DPPsC in the subgel, gel, and liquid crystalline phases were investigated with deuterium NMR, and the results were compared with those of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) labeled at the same positions. In the subgel phase (5 degree C) all isomers of [α-D 2 ]DPPsC and [β-D 2 ]DPPsC displayed amorphous line shapes characteristic of a restricted and disordered motional environment, whereas [δ-D 9 ]DPPsC showed narrower and symmetric line shapes indicating substantial motions. For all three labeled positions the apparent line width of the R p isomer is larger than those of S p and R p + S p isomers, and the amorphous line shape of the R p isomer also persists at 25 and 35 degree C. These results indicate that the motional and conformational properties of the C α -C β segment of DPPsC is very sensitive to the configuration at phosphorus. Structurally, this provides strong support for noncovalent interactions between the quaternary ammonium group of choline and the phosphate group of a neighboring molecule in the bilayers of phosphatidylcholine and suggests that such interactions are important to the motion of the choline chain

  18. Diffusion modelling of low-energy ion-implanted BF{sub 2} in crystalline silicon: Study of fluorine vacancy effect on boron diffusion

    Energy Technology Data Exchange (ETDEWEB)

    Marcon, J. [Laboratoire Electronique Microtechnologie et Instrumentation (LEMI), University of Rouen, 76821 Mont Saint Aignan (France)], E-mail: Jerome.Marcon@univ-rouen.fr; Merabet, A. [Laboratoire de Physique et Mecanique des Materiaux Metalliques, Departement d' O.M.P., Faculte des Sciences de l' Ingenieur, Universite de Setif, 19000 Setif (Algeria)

    2008-12-05

    We have investigated and modelled the diffusion of boron implanted into crystalline silicon in the form of boron difluoride BF{sub 2}{sup +}. We have used published data for BF{sub 2}{sup +} implanted with an energy of 2.2 keV in crystalline silicon. Fluorine effects are considered by using vacancy-fluorine pairs which are responsible for the suppression of boron diffusion in crystalline silicon. Following Uematsu's works, the simulations satisfactory reproduce the SIMS experimental profiles in the 800-1000 deg. C temperature range. The boron diffusion model in silicon of Uematsu has been improved taking into account the last experimental data.

  19. Mesomorphous versus traces of crystallinity: The itraconazole example

    Energy Technology Data Exchange (ETDEWEB)

    Atassi, Faraj, E-mail: fatassi@yahoo.com; Behme, Robert J.; Patel, Phenil J.

    2013-12-20

    Highlights: • Characterizing partially disordered pharmaceuticals is very challenging due to the fact that more than one discrete disordered phase can be present. • Dynamic mechanical analysis and dielectric analysis are extremely helpful in characterizing pharmaceutical mesophases (liquid crystals). • Thermotropic pharmaceutical mesophases, often mistaken as amorphous or partially crystalline, can show different phases of liquid crystallinity at different temperature. • Liquid crystalline pharmaceutical materials often show amorphous behavior along with other characteristics specific to mesomorphous materials. • The thermal and mechanical history of pharmaceutical disordered samples has a significant effect on their phase composition. - Abstract: Characterizing disordered pharmaceutical materials can be challenging, especially materials with partially disordered structures that lose one or two directional order (mesophases) and do not fit the traditional characterization categories of amorphous, crystalline or a combination of the two. Itraconazole, an antifungal agent, was chosen as a model compound that, when quench cooled, exhibits atypical disordered structure. Five different analytical tools were used to map out the molecular structure of this material and how it changes with changing temperature. X-ray diffraction showed some remnant crystallinity while dielectric analysis, dynamic mechanical analysis, DSC and hot stage microscopy gave more detailed molecular structure of the disordered material and explained all temperature related structural changes. The characterization of mesomorphous Itraconazole described here will help characterize a wide range of pharmaceuticals that exhibit thermotropic (temperature induced) mesomorphism at the molecular level.

  20. Mesomorphous versus traces of crystallinity: The itraconazole example

    International Nuclear Information System (INIS)

    Atassi, Faraj; Behme, Robert J.; Patel, Phenil J.

    2013-01-01

    Highlights: • Characterizing partially disordered pharmaceuticals is very challenging due to the fact that more than one discrete disordered phase can be present. • Dynamic mechanical analysis and dielectric analysis are extremely helpful in characterizing pharmaceutical mesophases (liquid crystals). • Thermotropic pharmaceutical mesophases, often mistaken as amorphous or partially crystalline, can show different phases of liquid crystallinity at different temperature. • Liquid crystalline pharmaceutical materials often show amorphous behavior along with other characteristics specific to mesomorphous materials. • The thermal and mechanical history of pharmaceutical disordered samples has a significant effect on their phase composition. - Abstract: Characterizing disordered pharmaceutical materials can be challenging, especially materials with partially disordered structures that lose one or two directional order (mesophases) and do not fit the traditional characterization categories of amorphous, crystalline or a combination of the two. Itraconazole, an antifungal agent, was chosen as a model compound that, when quench cooled, exhibits atypical disordered structure. Five different analytical tools were used to map out the molecular structure of this material and how it changes with changing temperature. X-ray diffraction showed some remnant crystallinity while dielectric analysis, dynamic mechanical analysis, DSC and hot stage microscopy gave more detailed molecular structure of the disordered material and explained all temperature related structural changes. The characterization of mesomorphous Itraconazole described here will help characterize a wide range of pharmaceuticals that exhibit thermotropic (temperature induced) mesomorphism at the molecular level

  1. First Principles Modeling of Phonon Heat Conduction in Nanoscale Crystalline Structures

    International Nuclear Information System (INIS)

    Mazumder, Sandip; Li, Ju

    2010-01-01

    The inability to remove heat efficiently is currently one of the stumbling blocks toward further miniaturization and advancement of electronic, optoelectronic, and micro-electro-mechanical devices. In order to formulate better heat removal strategies and designs, it is first necessary to understand the fundamental mechanisms of heat transport in semiconductor thin films. Modeling techniques, based on first principles, can play the crucial role of filling gaps in our understanding by revealing information that experiments are incapable of. Heat conduction in crystalline semiconductor films occurs by lattice vibrations that result in the propagation of quanta of energy called phonons. If the mean free path of the traveling phonons is larger than the film thickness, thermodynamic equilibrium ceases to exist, and thus, the Fourier law of heat conduction is invalid. In this scenario, bulk thermal conductivity values, which are experimentally determined by inversion of the Fourier law itself, cannot be used for analysis. The Boltzmann Transport Equation (BTE) is a powerful tool to treat non-equilibrium heat transport in thin films. The BTE describes the evolution of the number density (or energy) distribution for phonons as a result of transport (or drift) and inter-phonon collisions. Drift causes the phonon energy distribution to deviate from equilibrium, while collisions tend to restore equilibrium. Prior to solution of the BTE, it is necessary to compute the lifetimes (or scattering rates) for phonons of all wave-vector and polarization. The lifetime of a phonon is the net result of its collisions with other phonons, which in turn is governed by the conservation of energy and momentum during the underlying collision processes. This research project contributed to the state-of-the-art in two ways: (1) by developing and demonstrating a calibration-free simple methodology to compute intrinsic phonon scattering (Normal and Umklapp processes) time scales with the inclusion

  2. Solubility data and modeling for sugar alcohols in ionic liquids

    International Nuclear Information System (INIS)

    Okuniewski, Marcin; Ramjugernath, Deresh; Naidoo, Paramespri; Domańska, Urszula

    2014-01-01

    Highlights: • Solubility of D-sorbitol and xylitol in six ILs. • The (liquid + liquid) phase equilibrium of (SA + IL) with UCST. • Interesting properties of [BMIM][TDI] IL. • The correlation with NRTL model. - Abstract: Ionic liquids (ILs) are novel media characterized by strong interactions with different organic substances which leads to a wide spectrum of applications involving extraction. Ionic liquids have been used as a solvent for sugar alcohols, sugars and hydrates. This work demonstrates the experimental and theoretical study of (liquid + liquid) phase equilibria for two sugar alcohols, D-sorbitol and xylitol in a few ILs based on different cations and anions (namely, 1-ethyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide [EMPIP][NTf 2 ], 1-hexyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide [HMPIP][NTf 2 ], N-hexylquinolinium bis(trifluoromethylsulfonyl)imide [HQuin][NTf 2 ], N-hexylisoquinolinium bis(trifluoromethylsulfonyl)imide [HiQuin][NTf 2 ], 1-butyl-1-methylimidazolium 4,5-dicyano-2-(trifluoromethyl)-imidazolide [BMIM][TDI] and 1-(cyanomethyl)-3-methylimidazolium 4,5-dicyano-2-(trifluoromethyl)-imidazolide [CCNMIM][TDI]). This study was conducted to assess the applicability of the studied ILs for dissolution of these biomass-related materials. (Liquid + liquid) phase equilibrium diagrams (LLE) in binary systems (sugar alcohol + ionic liquid) were measured using the dynamic technique. The influence of the chemical structure of both the ionic liquids and sugar alcohols were established and is discussed

  3. Numerical modeling of ultrasonic cavitation in ionic liquids

    Science.gov (United States)

    Calvisi, Michael L.; Elder, Ross M.

    2017-11-01

    Ionic liquids have favorable properties for sonochemistry applications in which the high temperatures and pressures achieved by cavitation bubbles are important drivers of chemical processes. Two different numerical models are presented to simulate ultrasonic cavitation in ionic liquids, each with different capabilities and physical assumptions. A model based on a compressible form of the Rayleigh-Plesset equation (RPE) simulates ultrasonic cavitation of a spherical bubble with a homogeneous interior, incorporating evaporation and condensation at the bubble surface, and temperature-varying thermodynamic properties in the interior. A second, more computationally intensive model of a spherical bubble uses the finite element method (FEM) and accounts for spatial variations in pressure and temperature throughout the flow domain. This model provides insight into heat transfer across the bubble surface and throughout the bubble interior and exterior. Parametric studies are presented for sonochemistry applications involving ionic liquids as a solvent, examining a range of realistic ionic liquid properties and initial conditions to determine their effect on temperature and pressure. Results from the two models are presented for parametric variations including viscosity, thermal conductivity, water content of the ionic liquid solvent, acoustic frequency, and initial bubble pressure. An additional study performed with the FEM model examines thermal penetration into the surrounding ionic liquid during bubble oscillation. The results suggest the prospect of tuning ionic liquid properties for specific applications.

  4. Synthesis and Characterization of Ferroelectric Liquid Crystalline Organosiloxanes Containing 4-(4-undecanyloxy bi-phenyl-1-carboxyloxyphenyl (2S,3S-2-chloro-3-methylvalerate and 4-(4-undecanyloxybenzoyloxybiphenyl (2S,3S-2-chloro-3-methylvalerate

    Directory of Open Access Journals (Sweden)

    Chih-Hung Lin

    2013-10-01

    Full Text Available A series of new organosiloxane ferroelectric liquid crystalline (FLC materials have been synthesized, and their mesomorphic and physical properties have been characterized. Four new disiloxanes and trisiloxanes, containing biphenyl 4-hydroxybenzoate and phenyl 4-hydroxybiphenylcarboxylate as mesogenic units and eleven methylene unit as spacers and (2S,3S-2-chloro-3-methylvalerate unit as chiral end groups. The molecule, using three phenyl ring as a mesogenic unit, formulates much wider liquid crystalline phase temperature ranges than that of a two phenyl ring unit. The phenyl arrangement differences of mesogenic unit result in the greater differences of the liquid crystal phase formation. The siloxane molecule induction is helpful to the more regular smectic phase formation and smectic phase stabilization, such as chiral SC (SC* and SB phases. The siloxane molecule is helpful to reduce the phase transition temperature and broaden the liquid crystal temperature range of the SC* phase and, simultaneously, it will not induce chain crystallization phenomenon and dilute the Ps value. The synthesis and characterization of the new FLCs materials, which exhibit a room temperature SC* phase and higher spontaneous polarization are presented.

  5. Model-independent evaluation of recoils channeling impact on visible energy spectra in dark matter particles crystalline detectors

    International Nuclear Information System (INIS)

    Dyuldya, S.V.; Bratchenko, M.I.

    2012-01-01

    Proposed is a direct method of Dark Matter crystalline scintillation detectors calibration by means of an atomistic molecular dynamics modeling of their responses to ∼10 keV recoil atoms. Simulations show that the recoils channeling exists in NaI lattice with probabilities of ∼5 - 15 %. It does not affect the mean values of quenching factors but gives rise to high visible energy spectral tails absent in disordered detectors. As a result, the lattice ordering manifests the ∼100 % effect on NaI(Tl) visible energy spectra at 2-6 keV window

  6. Molecular Design for Preparation of Hexagonal-Ordered Porous Films Based on Side-chain Type Liquid-Crystalline Star Polymer.

    Science.gov (United States)

    Naka, Yumiko; Takayama, Hiromu; Koyama, Teruhisa; Le, Khoa V; Sasaki, Takeo

    2018-05-02

    Fabrication of regularly porous films by the breath-figure method has attracted much attention. The simple, low-cost technique uses the condensation of water droplets to produce these structures, but the phenomenon itself is complex, requiring control over many interacting parameters that change throughout the process. Developing a unified understanding for the molecular design of polymers to prepare ordered porous films is challenging, but required for further advancements. In this article, the effects of the chemical structure of polymers in the breath-figure technique were systematically explored using side-chain type liquid-crystalline (LC) star polymers. The formation of porous films was affected by the structure of the polymers. Although the entire film surface of poly(11-[4-(4-cyanobiphenyl)oxy]undecyl methacrylate) (P11CB) had a hexagonal ordered porous structure over a certain Mn value, regularly arranged holes did not easily form in poly(methyl methacrylate) (PMMA), even though the main chain of PMMA is similar to that of P11CB. Comparing P11CB and poly(11-[(1,1'-biphenyl)-4-yloxy]undecyl methacrylate) (P11B) (P11CB without cyano groups) showed that the local polar groups in hydrophobic polymers promoted the formation of ordered porous films. No holes formed in poly(4-cyanobiphenyl methacrylate) (P0CB) (P11CB without alkyl spacers) films due to its hydrophilicity. The introduction of alkyl chains in P0CB allowed the preparation of honeycomb-structured films by increasing the internal tension. However, alkyl chains in the side chain alone did not result in a porous structure, as in the case of poly(11-[(1,1'-biphenyl)-4-yloxy]undecyl methacrylate) (P11). Aromatic rings are also required to increase the Tg and improve film formability. In the present study, suitable molecular designs of polymers were found, specifically hydrophobic polymers with local polar groups, to form a regularly porous structure. Development of clear guidelines for the molecular

  7. A High Temperature Liquid Plasma Model of the Sun

    Directory of Open Access Journals (Sweden)

    Robitaille P.-M.

    2007-01-01

    Full Text Available In this work, a liquid model of the Sun is presented wherein the entire solar mass is viewed as a high density/high energy plasma. This model challenges our current understanding of the densities associated with the internal layers of the Sun, advocating a relatively constant density, almost independent of radial position. The incompressible nature of liquids is advanced to prevent solar collapse from gravitational forces. The liquid plasma model of the Sun is a non-equilibrium approach, where nuclear reactions occur throughout the solar mass. The primary means of addressing internal heat transfer are convection and conduction. As a result of the convective processes on the solar surface, the liquid model brings into question the established temperature of the solar photosphere by highlighting a violation of Kirchhoff’s law of thermal emission. Along these lines, the model also emphasizes that radiative emission is a surface phenomenon. Evidence that the Sun is a high density/high energy plasma is based on our knowledge of Planckian thermal emission and condensed matter, including the existence of pressure ionization and liquid metallic hydrogen at high temperatures and pressures. Prior to introducing the liquid plasma model, the historic and scientific justifications for the gaseous model of the Sun are reviewed and the gaseous equations of state are also discussed.

  8. Mathematical Modeling of Liquid-fed Pulsed Plasma Thruster

    Directory of Open Access Journals (Sweden)

    Kaartikey Misra

    2018-01-01

    Full Text Available Liquid propellants are fast becoming attractive for pulsed plasma thrusters due to their high efficiency and low contamination issues. However, the complete plasma interaction and acceleration processes are still not very clear. Present paper develops a multi-layer numerical model for liquid propellant PPTs (pulsed plasma thrusters. The model is based on a quasi-steady flow assumption. The model proposes a possible acceleration mechanism for liquid-fed pulsed plasma thrusters and accurately predicts the propellant utilization capabilities and estimations for the fraction of propellant gas that is completely ionized and accelerated to high exit velocities. Validation of the numerical model and the assumptions on which the model is based on is achieved by comparing the experimental results and the simulation results for two different liquid-fed thrusters developed at the University of Tokyo. Simulation results shows that up-to 50 % of liquid propellant injected is completely ionized and accelerated to high exit velocities (>50 Km/s, whereas, neutral gas contribute to only 7 % of the total specific impulse and accelerated to low exit velocity (<4 Km/s. The model shows an accuracy up-to 92 % . Optimization methods are briefly discussed to ensure efficient propellant utilization and performance. The model acts as a tool to understand the background physics and to optimize the performance for liquid-fed PPTs.

  9. Liquid crystals in biotribology synovial joint treatment

    CERN Document Server

    Ermakov, Sergey; Eismont, Oleg; Nikolaev, Vladimir

    2016-01-01

    This book summarizes the theoretical and experimental studies confirming the concept of the liquid-crystalline nature of boundary lubrication in synovial joints. It is shown that cholesteric liquid crystals in the synovial liquid play a significant role in the mechanism of intra-articular friction reduction. The results of structural, rheological and tribological research of the creation of artificial synovial liquids - containing cholesteric liquid crystals in natural synovial liquids - are described. These liquid crystals reproduce the lubrication properties of natural synovia and provide a high chondroprotective efficiency. They were tested in osteoarthritis models and in clinical practice.

  10. The Putative Liquid-Liquid Transition is a Liquid-Solid Transition in Atomistic Models of Water

    Science.gov (United States)

    Chandler, David; Limmer, David

    2013-03-01

    Our detailed and controlled studies of free energy surfaces for models of water find no evidence for reversible polyamorphism, and a general theoretical analysis of the phase behavior of cold water in nano pores shows that measured behaviors of these systems reflect surface modulation and dynamics of ice, not a liquid-liquid critical point. A few workers reach different conclusions, reporting evidence of a liquid-liquid critical point in computer simulations of supercooled water. In some cases, it appears that these contrary results are based upon simulation algorithms that are inconsistent with principles of statistical mechanics, such as using barostats that do not reproduce the correct distribution of volume fluctuations. In other cases, the results appear to be associated with difficulty equilibrating the supercooled material and mistaking metastability for coarsening of the ordered ice phase. In this case, sufficient information is available for us to reproduce the contrary results and to establish that they are artifacts of finite time sampling. This finding leads us to the conclusion that two distinct, reversible liquid phases do not exist in models of supercooled water.

  11. The Liquid Film Flow with Evaporation: Numerical Modelling

    Directory of Open Access Journals (Sweden)

    Rezanova Ekaterina

    2016-01-01

    Full Text Available The flow of thin liquid layer on an inclined substrate is investigated numerically. The mathematical modelling is based on the Oberbeck-Boussinesq equations and the generalized conditions on the thermocapillary boundary simplified during the parametrical analysis. In the framework of the long-wave approximation the evolution equation which determines the thickness of the liquid layer in the case of moderate Reynolds numbers is derived. The results of numerical modelling of the liquid flow with evaporation at the interface are obtained.

  12. Modeling Financial Liquidity Of Construction Companies Using Error Correction Mechanism

    Directory of Open Access Journals (Sweden)

    Tomasz Stryjewski

    2017-03-01

    Full Text Available Financial liquidity is one of the most important economic categories in the functioning of the company. There are many methods of assessment of the company in this field, ranging from ratio analysis, to advanced models of financial flows. In this paper was presented econometric model of financial income, which was used to analyze the liquidity of the three construction companies. This analysis was made on the background of methods indicator.

  13. Conductivity of Langmuir-Blodgett films of a disk-shaped liquid-crystalline molecule-DNA complex studied by current-sensing atomic force microscopy

    Science.gov (United States)

    Nayak, Alpana; Suresh, K. A.

    2008-08-01

    We have studied the electrical conductivity in monolayer films of an ionic disk-shaped liquid-crystal molecule, pyridinium tethered with hexaalkoxytriphenylene (PyTp), and its complex with DNA by current-sensing atomic force microscopy (CS-AFM). The pure PyTp and PyTp-DNA complex monolayer films were first formed at the air-water interface and then transferred onto conducting substrates by the Langmuir-Blodgett (LB) technique to study the nanoscale electron transport through these films. The conductive tip of CS-AFM, the LB film, and the metal substrate form a nanoscopic metal-LB film-metal (M-LB-M) junction. We have measured the current-voltage (I-V) characteristics for the M-LB-M junction using CS-AFM and have analyzed the data quantitatively. We find that the I-V curves fit well to the Fowler-Nordheim (FN) model, suggesting electron tunneling to be a possible mechanism for electron transport in our system. Further, analysis of the I-V curves based on the FN model yields the barrier heights of PyTp-DNA complex and pure PyTp films. Electron transport studies of films of ionic disk-shaped liquid-crystal molecules and their complex with DNA are important from the point of view of their applications in organic electronics.

  14. Surface tension modelling of liquid Cd-Sn-Zn alloys

    Science.gov (United States)

    Fima, Przemyslaw; Novakovic, Rada

    2018-06-01

    The thermodynamic model in conjunction with Butler equation and the geometric models were used for the surface tension calculation of Cd-Sn-Zn liquid alloys. Good agreement was found between the experimental data for limiting binaries and model calculations performed with Butler model. In the case of ternary alloys, the surface tension variation with Cd content is better reproduced in the case of alloys lying on vertical sections defined by high Sn to Zn molar fraction ratio. The calculated surface tension is in relatively good agreement with the available experimental data. In addition, the surface segregation of liquid ternary Cd-Sn-Zn and constituent binaries has also been calculated.

  15. Aromatic C-Nitroso Compounds and Their Dimers: A Model for Probing the Reaction Mechanisms in Crystalline Molecular Solids

    Directory of Open Access Journals (Sweden)

    Ivana Biljan

    2017-12-01

    Full Text Available This review is focused on the dimerization and dissociation of aromatic C-nitroso compounds and their dimers, the reactions that could be used as a convenient model for studying the thermal organic solid-state reaction mechanisms. This molecular model is simple because it includes formation or breaking of only one covalent bond between two nitrogen atoms. The crystalline molecular solids of nitroso dimers (azodioxides dissociate by photolysis under the cryogenic conditions, and re-dimerize by slow warming. The thermal re-dimerization reaction is examined under the different topotactic conditions in crystals: disordering, surface defects, and phase transformations. Depending on the conditions, and on the molecular structure, aromatic C-nitroso compounds can associate to form one-dimensional polymeric structures and are able to self-assemble on gold surfaces.

  16. Observation and modeling of 222Rn daughters in liquid nitrogen

    International Nuclear Information System (INIS)

    Frodyma, N.; Pelczar, K.; Wójcik, M.

    2014-01-01

    The results of alpha spectrometric measurements of the activity of 222 Rn daughters dissolved in liquefied nitrogen are presented. A direct detection method of ionized alpha-emitters from the 222 Rn decay chain ( 214 Po and 218 Po) in a cryogenic liquid in the presence of an external electric field is shown. Properties of the radioactive ions are derived from a proposed model of ion production and transport in the cryogenic liquid. Ionic life-time of the ions was found to be on the order of 10 s in liquid nitrogen (4.0 purity class). The presence of positive and negative ions was observed. - Highlights: • A direct detection method of the alpha-emitters in a cryogenic liquid is shown. • We examine electrostatic drifting of the radioactive ions in liquid nitrogen. • The ions belong to the Radon-222 decay chain; Radon-222 is dissolved in the liquid. • The model of the ions production and behaviour in the liquid is proposed. • The ion production significantly depends on the nuclear decay type (alpha or beta)

  17. Extended Smoluchowski models for interpreting relaxation phenomena in liquids

    International Nuclear Information System (INIS)

    Polimeno, A.; Frezzato, D.; Saielli, G.; Moro, G.J.; Nordio, P.L.

    1998-01-01

    Interpretation of the dynamical behaviour of single molecules or collective modes in liquids has been increasingly centered, in the last decade, on complex liquid systems, including ionic solutions, polymeric liquids, supercooled fluids and liquid crystals. This has been made necessary by the need of interpreting dynamical data obtained by advanced experiments, like optical Kerr effect, time dependent fluorescence shift experiments, two-dimensional Fourier-transform and high field electron spin resonance and scattering experiments like quasi-elastic neutron scattering. This communication is centered on the definition, treatment and application of several extended stochastic models, which have proved to be very effective tools for interpreting and rationalizing complex relaxation phenomena in liquids structures. First, applications of standard Fokker-Planck equations for the orientational relaxation of molecules in isotropic and ordered liquid phase are reviewed. In particular attention will be focused on the interpretation of neutron scattering in nematics. Next, an extended stochastic model is used to interpret time-domain resolved fluorescence emission experiments. A two-body stochastic model allows the theoretical interpretation of dynamical Stokes shift effects in fluorescence emission spectra, performed on probes in isotropic and ordered polar phases. Finally, for the case of isotropic fluids made of small rigid molecules, a very detailed model is considered, which includes as basic ingredients a Fokker-Planck description of the molecular vibrational motion and the slow diffusive motion of a persistent cage structure together with the decay processes related to the changing structure of the cage. (author)

  18. Study of αB-Crystallin Expression in Gerbil BCAO Model of Transient Global Cerebral Ischemia

    Directory of Open Access Journals (Sweden)

    Ting Li

    2012-01-01

    Full Text Available αB-crystallin (α-BC, the fifth member of mammalian small heat shock protein family (HspB5, is known to be expressed in many tissues and has a distinctive interaction with cytoskeleton components. In this study, we investigated that α-BC and microtubule-associated protein-2 (MAP-2, a neuron-specific cytoskeleton protein, were coexpressed in neurons of Gerbil cortex, while in subcortex Gerbil brains, we found that several MAP-2-negative glia cells also express α-BC. When subjected to 10-minute bilateral carotid artery occlusion (BCAO, an increment was observed in α-BC-positive cells after 6-hour reperfusion and peaked at around 7 days after. In the same circumstances, the number and the staining concentration of MAP-2 positive neurons significantly decreased immediately after 6-hour reperfusion, followed by a slow recovery, which is consistent with the increase of α-BC. Our results suggested that α-BC plays an important role in brain ischemia, providing the early protection of neurons by giving intracellular supports through the maintenance of cytoskeleton and extracellular supports through the protection of glia cells.

  19. Light scattering from crystals, glasses and liquids

    International Nuclear Information System (INIS)

    Subbaswamy, K.R.

    1984-09-01

    The theory of inelastic light scattering from a model system in the crystalline, disordered and liquid phases is analyzed. The roles of disorder induced first order scattering and second order scattering are clarified in the context of the classical liquid. The correlation functions appropriate for the various contributions are identified and useful ways of processing experimental data are pointed out. (author)

  20. Phase-field model of vapor-liquid-solid nanowire growth

    Science.gov (United States)

    Wang, Nan; Upmanyu, Moneesh; Karma, Alain

    2018-03-01

    We present a multiphase-field model to describe quantitatively nanowire growth by the vapor-liquid-solid (VLS) process. The free-energy functional of this model depends on three nonconserved order parameters that distinguish the vapor, liquid, and solid phases and describe the energetic properties of various interfaces, including arbitrary forms of anisotropic γ plots for the solid-vapor and solid-liquid interfaces. The evolution equations for those order parameters describe basic kinetic processes including the rapid (quasi-instantaneous) equilibration of the liquid catalyst to a droplet shape with constant mean curvature, the slow incorporation of growth atoms at the droplet surface, and crystallization within the droplet. The standard constraint that the sum of the phase fields equals unity and the conservation of the number of catalyst atoms, which relates the catalyst volume to the concentration of growth atoms inside the droplet, are handled via separate Lagrange multipliers. An analysis of the model is presented that rigorously maps the phase-field equations to a desired set of sharp-interface equations for the evolution of the phase boundaries under the constraint of force balance at three-phase junctions (triple points) given by the Young-Herring relation that includes torque term related to the anisotropy of the solid-liquid and solid-vapor interface excess free energies. Numerical examples of growth in two dimensions are presented for the simplest case of vanishing crystalline anisotropy and the more realistic case of a solid-liquid γ plot with cusped minima corresponding to two sets of (10 ) and (11 ) facets. The simulations reproduce many of the salient features of nanowire growth observed experimentally, including growth normal to the substrate with tapering of the side walls, transitions between different growth orientations, and crawling growth along the substrate. They also reproduce different observed relationships between the nanowire growth

  1. Strong to fragile transition in a model of liquid silica

    OpenAIRE

    Barrat, Jean-Louis; Badro, James; Gillet, Philippe

    1996-01-01

    The transport properties of an ionic model for liquid silica at high temperatures and pressure are investigated using molecular dynamics simulations. With increasing pressure, a clear change from "strong" to "fragile" behaviour (according to Angell's classification of glass-forming liquids) is observed, albeit only on the small viscosity range that can be explored in MD simulations.. This change is related to structural changes, from an almost perfect four-fold coordination to an imperfect fi...

  2. Electrochemical Model for Ionic Liquid Electrolytes in Lithium Batteries

    International Nuclear Information System (INIS)

    Yoo, Kisoo; Deshpande, Anirudh; Banerjee, Soumik; Dutta, Prashanta

    2015-01-01

    ABSTRACT: Room temperature ionic liquids are considered as potential electrolytes for high performance and safe lithium batteries due to their very low vapor pressure and relatively wide electrochemical and thermal stability windows. Unlike organic electrolytes, ionic liquid electrolytes are molten salts at room temperature with dissociated cations and anions. These dissociated ions interfere with the transport of lithium ions in lithium battery. In this study, a mathematical model is developed for transport of ionic components to study the performance of ionic liquid based lithium batteries. The mathematical model is based on a univalent ternary electrolyte frequently encountered in ionic liquid electrolytes of lithium batteries. Owing to the very high concentration of components in ionic liquid, the transport of lithium ions is described by the mutual diffusion phenomena using Maxwell-Stefan diffusivities, which are obtained from atomistic simulation. The model is employed to study a lithium-ion battery where the electrolyte comprises ionic liquid with mppy + (N-methyl-N-propyl pyrrolidinium) cation and TFSI − (bis trifluoromethanesulfonyl imide) anion. For a moderate value of reaction rate constant, the electric performance results predicted by the model are in good agreement with experimental data. We also studied the effect of porosity and thickness of separator on the performance of lithium-ion battery using this model. Numerical results indicate that low rate of lithium ion transport causes lithium depleted zone in the porous cathode regions as the porosity decreases or the length of the separator increases. The lithium depleted region is responsible for lower specific capacity in lithium-ion cells. The model presented in this study can be used for design of optimal ionic liquid electrolytes for lithium-ion and lithium-air batteries

  3. In Situ Experiment and Numerical Model Validation of a Borehole Heat Exchanger in Shallow Hard Crystalline Rock

    Directory of Open Access Journals (Sweden)

    Mateusz Janiszewski

    2018-04-01

    Full Text Available Accurate and fast numerical modelling of the borehole heat exchanger (BHE is required for simulation of long-term thermal energy storage in rocks using boreholes. The goal of this study was to conduct an in situ experiment to validate the proposed numerical modelling approach. In the experiment, hot water was circulated for 21 days through a single U-tube BHE installed in an underground research tunnel located at a shallow depth in crystalline rock. The results of the simulations using the proposed model were validated against the measurements. The numerical model simulated the BHE’s behaviour accurately and compared well with two other modelling approaches from the literature. The model is capable of replicating the complex geometrical arrangement of the BHE and is considered to be more appropriate for simulations of BHE systems with complex geometries. The results of the sensitivity analysis of the proposed model have shown that low thermal conductivity, high density, and high heat capacity of rock are essential for maximising the storage efficiency of a borehole thermal energy storage system. Other characteristics of BHEs, such as a high thermal conductivity of the grout, a large radius of the pipe, and a large distance between the pipes, are also preferred for maximising efficiency.

  4. Electron-plasmon model in the electron liquid theory

    Directory of Open Access Journals (Sweden)

    M.V.Vavrukh

    2005-01-01

    Full Text Available Here we propose an accurate approach to the description of the electron liquid model in the electron and plasmon terms. Our ideas in the present paper are close to the conception of the collective variables which was developed in the papers of Bohm and Pines. However we use another body of mathematics in the transition to the expanded space of variable particles and plasmons realized by the transition operator. It is evident that in the Random Phase Approximation (RPA, the model which consists of two interactive subsystems of electrons and plasmons is equivalent to the electron liquid model with Coulomb interaction.

  5. An efficient energy response model for liquid scintillator detectors

    Science.gov (United States)

    Lebanowski, Logan; Wan, Linyan; Ji, Xiangpan; Wang, Zhe; Chen, Shaomin

    2018-05-01

    Liquid scintillator detectors are playing an increasingly important role in low-energy neutrino experiments. In this article, we describe a generic energy response model of liquid scintillator detectors that provides energy estimations of sub-percent accuracy. This model fits a minimal set of physically-motivated parameters that capture the essential characteristics of scintillator response and that can naturally account for changes in scintillator over time, helping to avoid associated biases or systematic uncertainties. The model employs a one-step calculation and look-up tables, yielding an immediate estimation of energy and an efficient framework for quantifying systematic uncertainties and correlations.

  6. Modeling of the (liquid + liquid) equilibrium of polydisperse hyperbranched polymer solutions by lattice-cluster theory

    International Nuclear Information System (INIS)

    Enders, Sabine; Browarzik, Dieter

    2014-01-01

    Graphical abstract: - Highlights: • Calculation of the (liquid + liquid) equilibrium of hyperbranched polymer solutions. • Description of branching effects by the lattice-cluster theory. • Consideration of self- and cross association by chemical association models. • Treatment of the molar-mass polydispersity by the use of continuous thermodynamics. • Improvement of the theoretical results by the incorporation of polydispersity. - Abstract: The (liquid + liquid) equilibrium of solutions of hyperbranched polymers of the Boltorn type is modeled in the framework of lattice-cluster theory. The association effects are described by the chemical association models CALM (for self association) and ECALM (for cross association). For the first time the molar mass polydispersity of the hyperbranched polymers is taken into account. For this purpose continuous thermodynamics is applied. Because the segment-molar excess Gibbs free energy depends on the number average of the segment number of the polymer the treatment is more general than in previous papers on continuous thermodynamics. The polydispersity is described by a generalized Schulz–Flory distribution. The calculation of the cloud-point curve reduces to two equations that have to be numerically solved. Conditions for the calculation of the spinodal curve and of the critical point are derived. The calculated results are compared to experimental data taken from the literature. For Boltorn solutions in non-polar solvents the polydispersity influence is small. In all other of the considered cases polydispersity influences the (liquid + liquid) equilibrium considerably. However, association and polydispersity influence phase equilibrium in a complex manner. Taking polydispersity into account the accuracy of the calculations is improved, especially, in the diluted region

  7. Multi-material gate poly-crystalline thin film transistors: Modeling and simulation for an improved gate transport efficiency

    International Nuclear Information System (INIS)

    Sehgal, Amit; Mangla, Tina; Gupta, Mridula; Gupta, R.S.

    2008-01-01

    In this work, a two-dimensional potential distribution formulation is presented for multi-material gate poly-crystalline silicon thin film transistors. The developed formulation incorporates the effects due to traps and grain-boundaries. In short-channel devices, short-channel effects and drain-induced barrier lowering (DIBL) effect exists, and are accounted for in the analysis. The work aims at the reduction of DIBL effect and grain-boundary effects i.e. to reduce the potential barriers generated in the channel by employing gate-engineered structures. A study of work-functions and electrode lengths of multi-material gate electrode is done to suppress the potential barriers, hot electron effect and to improve the carrier transport efficiency. Green's function approach is adopted for the two-dimensional potential solution. The results obtained show a good agreement with simulated results, thus, demonstrating the validity of our model

  8. Application of salting-out effect equation to modelling of liquid-liquid distribution systems

    International Nuclear Information System (INIS)

    Pitsch, H.K.

    1986-03-01

    Physicochemical interpretation of salting-out is reviewed and effects of the medium on liquid-liquid distribution equilibria are described by two non-specific parameters of salting-out agents: total concentration of species in the aqueous phase and water activity. Thus extraction of a given constituent in various media can be forecasted with few data. Different uranyl and technetium (VII) extraction systems are analyzed to show the potentiality of the method. Coextraction of nitric acid and uranyl nitrate by tributyl phosphate is used to show the possibility of modelling complex distribution systems in industrial conditions [fr

  9. Electron localization in liquid hydrocarbons: The Anderson model

    International Nuclear Information System (INIS)

    Hug, Gordon L.; Mozumder, A.

    2008-01-01

    Anderson's model is applied for initial localization in liquid hydrocarbons (particularly n-alkanes) in conjunction with certain results of scaling theory. Medium connectivity is calculated using experimental X-ray data on liquid structure, from which critical disorder (W/V) c is computed, where W is diagonal disorder and V is the transfer energy. Actual W prevailing in the liquid is computed from anisotropic molecular polarizability. V is estimated by a heuristic procedure originating in scaling theory. These values are used to compute the percentage of initially delocalized states available for low-energy electrons in alkane liquids. This percentage decreases monotonically from methane (100%) to n-pentane and beyond (0%). In ethane and propane, the initial states are highly delocalized (97.6% and 83.9%, respectively). Subsequent trapping changes the situation as evidenced in mobility studies. Butane presents a partially, intermediate delocalized case (53.2%)

  10. Modeling CO2-facilitated transport across a diethanolamine liquid membrane

    Energy Technology Data Exchange (ETDEWEB)

    Lihong Bao; Michael C. Trachtenberg [Carbozyme Inc., Monmouth Junction, NJ (United States)

    2005-12-15

    We compared experimental and model data for the facilitated transport of CO2 from a CO2-air mixture across an aqueous solution of diethanolamine (DEA) via a hollow fiber, contained liquid membrane (HFCLM) permeator. A two-step carbamate formation model was devised to analyze the data instead of the one-step mechanism used by previous investigators. The effects of DEA concentration, liquid membrane thickness and feed CO2 concentration were also studied. With a 20% (wt) DEA liquid membrane and feed of 15% CO2 in CO2-air mixture at atmosphere pressure, the permeance reached 1.51E-8 mol/m{sup 2} s Pa with a CO2/N2 selectivity of 115. Model predictions compared well with the experimental results at CO2 concentrations of industrial importance. Short-term stability of the HFCLM permeator performance was examined. The system was stable during 5-days of testing.

  11. Model potentials in liquid water ionization by fast electron impact

    International Nuclear Information System (INIS)

    De Sanctis, M L; Stia, C R; Fojón, O A; Politis, M-F; Vuilleumier, R

    2015-01-01

    We study the ionization of water molecules in liquid phase by fast electron impact. We use our previous first-order model within an independent electron approximation that allows the reduction of the multielectronic problem into a monoelectronic one. The initial molecular states of the liquid water are represented in a realistic way through a Wannier orbital formalism. We complete our previous study by taking into account approximately the influence of the passive electrons of the target by means of different model potentials. We compute multiple differential cross sections for the most external orbital 1B 1 and compare them with other results

  12. Liquid-liquid critical point in a simple analytical model of water

    Science.gov (United States)

    Urbic, Tomaz

    2016-10-01

    A statistical model for a simple three-dimensional Mercedes-Benz model of water was used to study phase diagrams. This model on a simple level describes the thermal and volumetric properties of waterlike molecules. A molecule is presented as a soft sphere with four directions in which hydrogen bonds can be formed. Two neighboring waters can interact through a van der Waals interaction or an orientation-dependent hydrogen-bonding interaction. For pure water, we explored properties such as molar volume, density, heat capacity, thermal expansion coefficient, and isothermal compressibility and found that the volumetric and thermal properties follow the same trends with temperature as in real water and are in good general agreement with Monte Carlo simulations. The model exhibits also two critical points for liquid-gas transition and transition between low-density and high-density fluid. Coexistence curves and a Widom line for the maximum and minimum in thermal expansion coefficient divides the phase space of the model into three parts: in one part we have gas region, in the second a high-density liquid, and the third region contains low-density liquid.

  13. Mathematical modelling of liquid transport in swelling pharmaceutical immediate release tablets.

    Science.gov (United States)

    Markl, Daniel; Yassin, Samy; Wilson, D Ian; Goodwin, Daniel J; Anderson, Andrew; Zeitler, J Axel

    2017-06-30

    Oral dosage forms are an integral part of modern health care and account for the majority of drug delivery systems. Traditionally the analysis of the dissolution behaviour of a dosage form is used as the key parameter to assess the performance of a drug product. However, understanding the mechanisms of disintegration is of critical importance to improve the quality of drug delivery systems. The disintegration performance is primarily impacted by the hydration and subsequent swelling of the powder compact. Here we compare liquid ingress and swelling data obtained using terahertz pulsed imaging (TPI) to a set of mathematical models. The interlink between hydration kinetics and swelling is described by a model based on Darcy's law and a modified swelling model based on that of Schott. Our new model includes the evolution of porosity, pore size and permeability as a function of hydration time. Results obtained from two sets of samples prepared from pure micro-crystalline cellulose (MCC) indicate a clear difference in hydration and swelling for samples of different porosities and particle sizes, which are captured by the model. Coupling a novel imaging technique, such as TPI, and mathematical models allows better understanding of hydration and swelling and eventually tablet disintegration. Copyright © 2017 The Author(s). Published by Elsevier B.V. All rights reserved.

  14. Model for screened, charge-regulated electrostatics of an eye lens protein: Bovine gammaB-crystallin

    Science.gov (United States)

    Wahle, Christopher W.; Martini, K. Michael; Hollenbeck, Dawn M.; Langner, Andreas; Ross, David S.; Hamilton, John F.; Thurston, George M.

    2017-09-01

    We model screened, site-specific charge regulation of the eye lens protein bovine gammaB-crystallin (γ B ) and study the probability distributions of its proton occupancy patterns. Using a simplified dielectric model, we solve the linearized Poisson-Boltzmann equation to calculate a 54 ×54 work-of-charging matrix, each entry being the modeled voltage at a given titratable site, due to an elementary charge at another site. The matrix quantifies interactions within patches of sites, including γ B charge pairs. We model intrinsic p K values that would occur hypothetically in the absence of other charges, with use of experimental data on the dependence of p K values on aqueous solution conditions, the dielectric model, and literature values. We use Monte Carlo simulations to calculate a model grand-canonical partition function that incorporates both the work-of-charging and the intrinsic p K values for isolated γ B molecules and we calculate the probabilities of leading proton occupancy configurations, for 4 Debye screening lengths from 6 to 20 Å. We select the interior dielectric value to model γ B titration data. At p H 7.1 and Debye length 6.0 Å, on a given γ B molecule the predicted top occupancy pattern is present nearly 20% of the time, and 90% of the time one or another of the first 100 patterns will be present. Many of these occupancy patterns differ in net charge sign as well as in surface voltage profile. We illustrate how charge pattern probabilities deviate from the multinomial distribution that would result from use of effective p K values alone and estimate the extents to which γ B charge pattern distributions broaden at lower p H and narrow as ionic strength is lowered. These results suggest that for accurate modeling of orientation-dependent γ B -γ B interactions, consideration of numerous pairs of proton occupancy patterns will be needed.

  15. The instanton liquid model of QCD

    International Nuclear Information System (INIS)

    Blotz, A.

    1998-01-01

    Within a microscopic model for the non-perturbative vacuum of QCD, hadronic correlation functions are calculated. In the model the vacuum is a statistical, interacting ensemble of instantons and anti-instantons at the scale of Λ QCD . Hadronic two-point as well as three-point correlation functions are evaluated and compared with phenomenological information about the spectra, couplings and form factors. Especially the electro magnetic form factor of the pion is obtained and new predictions for the charm contribution to DIS structure functions are made

  16. Hydro-mechanical modelling of a shaft seal in crystalline and sedimentary host rock media using COMSOL

    Energy Technology Data Exchange (ETDEWEB)

    Priyanto, D.G. [Atomic Energy of Canada Limited, Pinawa, MB (Canada)

    2011-07-01

    Shaft seals are components of the engineered barriers system considered for closure of a Deep Geological Repository (DGR). These seals would be installed in strategic locations of the shafts, where significant fracture zones (FZ) are located and would serve to limit upward flow of groundwater from the repository level towards the surface. This paper presents the results of hydro-mechanical (HM) numerical modelling exercises to evaluate the performance of a shaft seal using a finite element computer code, COMSOL. This study considered a variety of host geological media as part of generic assessments of system evolution in a variety of environments including five hypothetical sedimentary and crystalline host rock conditions. Four simulations of a shaft seal in different sedimentary rocks were completed, including: shale with isotropic permeability; shale with anisotropic permeability; limestone with isotropic permeability; and limestone with anisotropic permeability. The other simulation was a shaft seal in crystalline rock with isotropic permeability. Two different stages were considered in these HM simulations. Stages 1 and 2 simulated the groundwater flow into an open shaft and after installation of shaft sealing components, respectively. As expected, the models were able to simulate that installation of the shaft seal limits groundwater flow through the shaft. Based on the conditions and assumptions defined for the host media and fracture features examined in this study, the following conclusions can be drawn from the results of the numerical modelling exercises. A shaft that remained open for a longer time was beneficial with respect to delaying of seal saturation because it could reduce the groundwater flow rate around the fracture zone. Delaying saturation time indicates slower movement of the groundwater or other substances that may be transported with the groundwater. The core of the shaft seal (i.e., the bentonite-sand mixture (BSM)) became fully saturated

  17. Supercooled liquid dynamics for the charged hard-sphere model

    International Nuclear Information System (INIS)

    Lai, S.K.; Chang, S.Y.

    1994-08-01

    We study the dynamics of supercooled liquid and the liquid-glass transition by applying the mode coupling theory to the charged hard-sphere model. By exploiting the two independent parameters inherent in the charged hard-sphere system we examine structurally the subtle and competitive role played by the short-range hard-core correlation and the long-range Coulomb tail. It is found in this work that the long-range Coulombic charge factor effect is generally a less effective contribution to structure when the plasma parameter is less than 500 and becomes dominant when it is greater thereof. To extend our understanding of the supercooled liquid and the liquid-glass transition, an attempt is made to calculate and to give physical relevance to the mode-coupling parameters which are frequently used as mere fitting parameters in analysis of experiments on supercooled liquid systems. This latter information enables us to discuss the possible application of the model to a realistic system. (author). 22 refs, 4 figs

  18. Regression model of support vector machines for least squares prediction of crystallinity of cracking catalysts by infrared spectroscopy

    International Nuclear Information System (INIS)

    Comesanna Garcia, Yumirka; Dago Morales, Angel; Talavera Bustamante, Isneri

    2010-01-01

    The recently introduction of the least squares support vector machines method for regression purposes in the field of Chemometrics has provided several advantages to linear and nonlinear multivariate calibration methods. The objective of the paper was to propose the use of the least squares support vector machine as an alternative multivariate calibration method for the prediction of the percentage of crystallinity of fluidized catalytic cracking catalysts, by means of Fourier transform mid-infrared spectroscopy. A linear kernel was used in the calculations of the regression model. The optimization of its gamma parameter was carried out using the leave-one-out cross-validation procedure. The root mean square error of prediction was used to measure the performance of the model. The accuracy of the results obtained with the application of the method is in accordance with the uncertainty of the X-ray powder diffraction reference method. To compare the generalization capability of the developed method, a comparison study was carried out, taking into account the results achieved with the new model and those reached through the application of linear calibration methods. The developed method can be easily implemented in refinery laboratories

  19. Optical Evaluation of the Rear Contacts of Crystalline Silicon Solar Cells by Coupled Electromagnetic and Statistical Ray-Optics Modeling

    KAUST Repository

    Dabirian, Ali

    2017-02-15

    High-efficiency crystalline silicon (c-Si) solar cells increasingly feature sophisticated electron and hole contacts aimed at minimizing electronic losses. At the rear of photovoltaic devices, such contacts—usually consisting of stacks of functional layers—offer opportunities to enhance the infrared response of the solar cells. Here, we propose an accurate and simple modeling procedure to evaluate the infrared performance of rear contacts in c-Si solar cells. Our method combines full-wave electromagnetic modeling of the rear contact with a statistical ray optics model to obtain the fraction of optical energy dissipated from the rear contact relative to that absorbed by the Si wafer. Using this technique, we study the impact of the refractive index, extinction coefficient, and thickness of the rear-passivating layer and establish basic design rules. In addition, we evaluate novel optical structures, including stratified thin films, nanoparticle composites, and conductive nanowires embedded in a low-index dielectric matrix, for integration into advanced rear contacts in c-Si photovoltaic devices. From an optical perspective, nanowire structures preserving low contact resistance appear to be the most effective approach to mitigating dissipation losses from the rear contact.

  20. Scoping study of salt domes, basalts and crystalline rock as related to long term risk modeling for deep geologic disposal of nuclear waste

    International Nuclear Information System (INIS)

    1978-11-01

    Purpose is to provide a preliminary geotechnical data base sufficient to initiate the development of Long-Term Risk Models for salt domes, basalt, and crystalline rock. Geology, hydrology, specific sites, and potential release pathways are considered for each type. A summary table of site suitability characteristics is presented

  1. Modeling the electrified solid-liquid interface

    DEFF Research Database (Denmark)

    Rossmeisl, Jan; Skulason, Egill; Björketun, Mårten

    2008-01-01

    function can be related directly to the potential scale of the normal hydrogen electrode. We also show how finite-size effects in common periodic slab-type calculations can be avoided in calculations of activation energies and reaction energies for charge transfer reactions, where we use the Heyrovsky......A detailed atomistic model based on density functional theory calculations is presented of the charged solid-electrolyte interface. Having protons solvated in a water bilayer outside a Pt(111) slab with excess electrons, we show how the interface capacitance is well described and how the work...

  2. Modelling unidirectional liquid spreading on slanted microposts

    DEFF Research Database (Denmark)

    Cavalli, Andrea; Blow, Matthew L.; Yeomans, Julia M.

    2013-01-01

    A lattice Boltzmann algorithm is used to simulate the slow spreading of drops on a surface patterned with slanted micro-posts. Gibb's pinning of the interface on the sides or top of the posts leads to unidirectional spreading over a wide range of contact angles and inclination angles of the posts....... Regimes for spreading in no, one or two directions are identified, and shown to agree well with a two-dimensional theory proposed in Chu, Xiao and Wang. A more detailed numerical analysis of the contact line shapes allows us to understand deviations from the two dimensional model, and to identify...

  3. Numerical modeling of uncertainty and variability in the technology, manufacturing, and economics of crystalline silicon photovoltaics

    Science.gov (United States)

    Ristow, Alan H.

    2008-10-01

    Electricity generated from photovoltaics (PV) promises to satisfy the world's ever-growing thirst for energy without significant pollution and greenhouse gas emissions. At present, however, PV is several times too expensive to compete economically with conventional sources of electricity delivered via the power grid. To ensure long-term success, must achieve cost parity with electricity generated by conventional sources of electricity. This requires detailed understanding of the relationship between technology and economics as it pertains to PV devices and systems. The research tasks of this thesis focus on developing and using four types of models in concert to develop a complete picture of how solar cell technology and design choices affect the quantity and cost of energy produced by PV systems. It is shown in this thesis that high-efficiency solar cells can leverage balance-of-systems (BOS) costs to gain an economic advantage over solar cells with low efficiencies. This advantage is quantified and dubbed the "efficiency premium." Solar cell device models are linked to models of manufacturing cost and PV system performance to estimate both PV system cost and performance. These, in turn, are linked to a model of levelized electricity cost to estimate the per-kilowatt-hour cost of electricity produced by the PV system. A numerical PV module manufacturing cost model is developed to facilitate this analysis. The models and methods developed in this thesis are used to propose a roadmap to high-efficiency multicrystalline-silicon PV modules that achieve cost parity with electricity from the grid. The impact of PV system failures on the cost of electricity is also investigated; from this, a methodology is proposed for improving the reliability of PV inverters.

  4. fA cellular automaton model of crystalline cellulose hydrolysis by cellulases

    Directory of Open Access Journals (Sweden)

    Little Bryce A

    2011-10-01

    Full Text Available Abstract Background Cellulose from plant biomass is an abundant, renewable material which could be a major feedstock for low emissions transport fuels such as cellulosic ethanol. Cellulase enzymes that break down cellulose into fermentable sugars are composed of different types - cellobiohydrolases I and II, endoglucanase and β-glucosidase - with separate functions. They form a complex interacting network between themselves, soluble hydrolysis product molecules, solution and solid phase substrates and inhibitors. There have been many models proposed for enzymatic saccharification however none have yet employed a cellular automaton approach, which allows important phenomena, such as enzyme crowding on the surface of solid substrates, denaturation and substrate inhibition, to be considered in the model. Results The Cellulase 4D model was developed de novo taking into account the size and composition of the substrate and surface-acting enzymes were ascribed behaviors based on their movements, catalytic activities and rates, affinity for, and potential for crowding of, the cellulose surface, substrates and inhibitors, and denaturation rates. A basic case modeled on literature-derived parameters obtained from Trichoderma reesei cellulases resulted in cellulose hydrolysis curves that closely matched curves obtained from published experimental data. Scenarios were tested in the model, which included variation of enzyme loadings, adsorption strengths of surface acting enzymes and reaction periods, and the effect on saccharide production over time was assessed. The model simulations indicated an optimal enzyme loading of between 0.5 and 2 of the base case concentrations where a balance was obtained between enzyme crowding on the cellulose crystal, and that the affinities of enzymes for the cellulose surface had a large effect on cellulose hydrolysis. In addition, improvements to the cellobiohydrolase I activity period substantially improved overall

  5. Reactions of Lignin Model Compounds in Ionic Liquids

    Energy Technology Data Exchange (ETDEWEB)

    Holladay, John E.; Binder, Joseph B.; Gray, Michel J.; White, James F.; Zhang, Z. Conrad

    2009-09-15

    Lignin, a readily available form of biomass, awaits novel chemistry for converting it to valuable aromatic chemicals. Recent work has demonstrated that ionic liquids are excellent solvents for processing woody biomass and lignin. Seeking to exploit ionic liquids as media for depolymerization of lignin, we investigated reactions of lignin model compounds in these solvents. Using Brønsted acid catalysts in 1-ethyl-3-methylimidazolium triflate at moderate temperatures, we obtained up to 11.6% yield of the dealkylation product guaiacol from the model compound eugenol and cleaved phenethyl phenyl ether, a model for lignin ethers. Despite these successes, acid catalysis failed in dealkylation of the unsaturated model compound 4-ethylguaiacol and did not produce monomeric products from organosolv lignin, demonstrating that further work is required to understand the complex chemistry of lignin depolymerization.

  6. Methodology for deriving hydrogeological input parameters for safety-analysis models - application to fractured crystalline rocks of Northern Switzerland

    International Nuclear Information System (INIS)

    Vomvoris, S.; Andrews, R.W.; Lanyon, G.W.; Voborny, O.; Wilson, W.

    1996-04-01

    Switzerland is one of many nations with nuclear power that is seeking to identify rock types and locations that would be suitable for the underground disposal of nuclear waste. A common challenge among these programs is to provide engineering designers and safety analysts with a reasonably representative hydrogeological input dataset that synthesizes the relevant information from direct field observations as well as inferences and model results derived from those observations. Needed are estimates of the volumetric flux through a volume of rock and the distribution of that flux into discrete pathways between the repository zones and the biosphere. These fluxes are not directly measurable but must be derived based on understandings of the range of plausible hydrogeologic conditions expected at the location investigated. The methodology described in this report utilizes conceptual and numerical models at various scales to derive the input dataset. The methodology incorporates an innovative approach, called the geometric approach, in which field observations and their associated uncertainty, together with a conceptual representation of those features that most significantly affect the groundwater flow regime, were rigorously applied to generate alternative possible realizations of hydrogeologic features in the geosphere. In this approach, the ranges in the output values directly reflect uncertainties in the input values. As a demonstration, the methodology is applied to the derivation of the hydrogeological dataset for the crystalline basement of Northern Switzerland. (author) figs., tabs., refs

  7. Solute transport in crystalline rocks at Aspö--I: geological basis and model calibration.

    Science.gov (United States)

    Mazurek, Martin; Jakob, Andreas; Bossart, Paul

    2003-03-01

    Water-conducting faults and fractures were studied in the granite-hosted Aspö Hard Rock Laboratory (SE Sweden). On a scale of decametres and larger, steeply dipping faults dominate and contain a variety of different fault rocks (mylonites, cataclasites, fault gouges). On a smaller scale, somewhat less regular fracture patterns were found. Conceptual models of the fault and fracture geometries and of the properties of rock types adjacent to fractures were derived and used as input for the modelling of in situ dipole tracer tests that were conducted in the framework of the Tracer Retention Understanding Experiment (TRUE-1) on a scale of metres. After the identification of all relevant transport and retardation processes, blind predictions of the breakthroughs of conservative to moderately sorbing tracers were calculated and then compared with the experimental data. This paper provides the geological basis and model calibration, while the predictive and inverse modelling work is the topic of the companion paper [J. Contam. Hydrol. 61 (2003) 175]. The TRUE-1 experimental volume is highly fractured and contains the same types of fault rocks and alterations as on the decametric scale. The experimental flow field was modelled on the basis of a 2D-streamtube formalism with an underlying homogeneous and isotropic transmissivity field. Tracer transport was modelled using the dual porosity medium approach, which is linked to the flow model by the flow porosity. Given the substantial pumping rates in the extraction borehole, the transport domain has a maximum width of a few centimetres only. It is concluded that both the uncertainty with regard to the length of individual fractures and the detailed geometry of the network along the flowpath between injection and extraction boreholes are not critical because flow is largely one-dimensional, whether through a single fracture or a network. Process identification and model calibration were based on a single uranine breakthrough

  8. Advances in Geologic Disposal System Modeling and Application to Crystalline Rock

    Energy Technology Data Exchange (ETDEWEB)

    Mariner, Paul E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Stein, Emily R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Frederick, Jennifer M. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sevougian, S. David [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Hammond, Glenn Edward [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Fascitelli, D. G. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2016-09-22

    The Used Fuel Disposition Campaign (UFDC) of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Fuel Cycle Technology (OFCT) is conducting research and development (R&D) on geologic disposal of used nuclear fuel (UNF) and high-level nuclear waste (HLW). Two of the high priorities for UFDC disposal R&D are design concept development and disposal system modeling (DOE 2011). These priorities are directly addressed in the UFDC Generic Disposal Systems Analysis (GDSA) work package, which is charged with developing a disposal system modeling and analysis capability for evaluating disposal system performance for nuclear waste in geologic media (e.g., salt, granite, clay, and deep borehole disposal). This report describes specific GDSA activities in fiscal year 2016 (FY 2016) toward the development of the enhanced disposal system modeling and analysis capability for geologic disposal of nuclear waste. The GDSA framework employs the PFLOTRAN thermal-hydrologic-chemical multi-physics code and the Dakota uncertainty sampling and propagation code. Each code is designed for massively-parallel processing in a high-performance computing (HPC) environment. Multi-physics representations in PFLOTRAN are used to simulate various coupled processes including heat flow, fluid flow, waste dissolution, radionuclide release, radionuclide decay and ingrowth, precipitation and dissolution of secondary phases, and radionuclide transport through engineered barriers and natural geologic barriers to the biosphere. Dakota is used to generate sets of representative realizations and to analyze parameter sensitivity.

  9. Optical Evaluation of the Rear Contacts of Crystalline Silicon Solar Cells by Coupled Electromagnetic and Statistical Ray-Optics Modeling

    KAUST Repository

    Dabirian, Ali; Morales-Masis, Monica; Haug, Franz-Josef; De Wolf, Stefaan; Ballif, Christophe

    2017-01-01

    High-efficiency crystalline silicon (c-Si) solar cells increasingly feature sophisticated electron and hole contacts aimed at minimizing electronic losses. At the rear of photovoltaic devices, such contacts—usually consisting of stacks of functional

  10. Development and testing of radionuclide transport models for fractured crystalline rock. An overview of the Nagra/JNC radionuclide retardation programme

    International Nuclear Information System (INIS)

    Ota, Kunio; Alexander, W.R.

    2001-01-01

    The joint Nagra/JNC radionuclide Retardation Programme has now been ongoing for more thean 10 years with the main aim of direct testing of radionuclide transport models for fractured crystalline rocks in as realistic a manner as possible. A large programme of field, laboratory and natural analogue studies has been carried out at the Grimsel Test Site in the central Swiss Alps. The understanding and modelling of both the processes and the structures influencing radionuclide transport in fractured crystalline rocks have matured as has the experimental technology, which has contributed to develop confidence in the applicability of the underlying research models in a repository performance assessment. In this report, the successes and set-backs of this programme are discussed as is the general approach to the thorough testing of the process models and of model assumptions. (author)

  11. Combination of confocal principle and aperture stop separation improves suppression of crystalline lens fluorescence in an eye model

    OpenAIRE

    Klemm, Matthias; Blum, Johannes; Link, Dietmar; Hammer, Martin; Haueisen, Jens; Schweitzer, Dietrich

    2016-01-01

    Fluorescence lifetime imaging ophthalmoscopy (FLIO) is a new technique to detect changes in the human retina. The autofluorescence decay over time, generated by endogenous fluorophores, is measured in vivo. The strong autofluorescence of the crystalline lens, however, superimposes the intensity decay of the retina fluorescence, as the confocal principle is not able to suppress it sufficiently. Thus, the crystalline lens autofluorescence causes artifacts in the retinal fluorescence lifetimes d...

  12. Modeling of nanoscale liquid mixture transport by density functional hydrodynamics

    Science.gov (United States)

    Dinariev, Oleg Yu.; Evseev, Nikolay V.

    2017-06-01

    Modeling of multiphase compositional hydrodynamics at nanoscale is performed by means of density functional hydrodynamics (DFH). DFH is the method based on density functional theory and continuum mechanics. This method has been developed by the authors over 20 years and used for modeling in various multiphase hydrodynamic applications. In this paper, DFH was further extended to encompass phenomena inherent in liquids at nanoscale. The new DFH extension is based on the introduction of external potentials for chemical components. These potentials are localized in the vicinity of solid surfaces and take account of the van der Waals forces. A set of numerical examples, including disjoining pressure, film precursors, anomalous rheology, liquid in contact with heterogeneous surface, capillary condensation, and forward and reverse osmosis, is presented to demonstrate modeling capabilities.

  13. Lattice model of ionic liquid confined by metal electrodes

    Science.gov (United States)

    Girotto, Matheus; Malossi, Rodrigo M.; dos Santos, Alexandre P.; Levin, Yan

    2018-05-01

    We study, using Monte Carlo simulations, the density profiles and differential capacitance of ionic liquids confined by metal electrodes. To compute the electrostatic energy, we use the recently developed approach based on periodic Green's functions. The method also allows us to easily calculate the induced charge on the electrodes permitting an efficient implementation of simulations in a constant electrostatic potential ensemble. To speed up the simulations further, we model the ionic liquid as a lattice Coulomb gas and precalculate the interaction potential between the ions. We show that the lattice model captures the transition between camel-shaped and bell-shaped capacitance curves—the latter characteristic of ionic liquids (strong coupling limit) and the former of electrolytes (weak coupling). We observe the appearance of a second peak in the differential capacitance at ≈0.5 V for 2:1 ionic liquids, as the packing fraction is increased. Finally, we show that ionic size asymmetry decreases substantially the capacitance maximum, when all other parameters are kept fixed.

  14. Three dimensional modelling of grain boundary interaction and evolution during directional solidification of multi-crystalline silicon

    Science.gov (United States)

    Jain, T.; Lin, H. K.; Lan, C. W.

    2018-03-01

    The development of grain structures during directional solidification of multi-crystalline silicon (mc-Si) plays a crucial role in the materials quality for silicon solar cells. Three dimensional (3D) modelling of the grain boundary (GB) interaction and evolution based on phase fields by considering anisotropic GB energy and mobility for mc-Si is carried out for the first time to elucidate the process. The energy and mobility of GBs are allowed to depend on misorientation and the GB plane. To examine the correctness of our method, the known the coincident site lattice (CSL) combinations such as (∑ a + ∑ b → ∑ a × b) or (∑ a + ∑ b → ∑ a / b) are verified. We frther discuss how to use the GB normal to characterize a ∑ 3 twin GB into a tilt or a twist one, and show the interaction between tilt and twist ∑ 3 twin GBs. Two experimental scenarios are considered for comparison and the results are in good agreement with the experiments as well as the theoretical predictions.

  15. Numerical modelling of heat transfer in a cavity due to liquid jet impingement for liquid supported stretch blow moulding

    Science.gov (United States)

    Smyth, Trevor; Menary, Gary; Geron, Marco

    2018-05-01

    Impingement of a liquid jet in a polymer cavity has been modelled numerically in this study. Liquid supported stretch blow moulding is a nascent polymer forming process using liquid as the forming medium to produce plastic bottles. The process derives from the conventional stretch blow moulding process which uses compressed air to deform the preform. Heat transfer away from the preform greatly increases when a liquid instead of a gas is flowing over a solid; in the blow moulding process the temperature of the preform is tightly controlled to achieve optimum forming conditions. A model was developed with Computational Fluid Dynamics code ANSYS Fluent which allows the extent of heat transfer between the incoming liquid and the solid preform to be determined in the initial transient stage, where a liquid jet enters an air filled preform. With this data, an approximation of the extent of cooling through the preform wall can be determined.

  16. Predictive thermodynamic models for liquid--liquid extraction of single, binary and ternary lanthanides and actinides

    International Nuclear Information System (INIS)

    Hoh, Y.C.

    1977-03-01

    Chemically based thermodynamic models to predict the distribution coefficients and the separation factors for the liquid--liquid extraction of lanthanides-organophosphorus compounds were developed by assuming that the quotient of the activity coefficients of each species varies slightly with its concentrations, by using aqueous lanthanide or actinide complexes stoichiometric stability constants expressed as its degrees of formation, by making use of the extraction mechanism and the equilibrium constant for the extraction reaction. For a single component system, the thermodynamic model equations which predict the distribution coefficients, are dependent on the free organic concentration, the equilibrated ligand and hydrogen ion concentrations, the degree of formation, and on the extraction mechanism. For a binary component system, the thermodynamic model equation which predicts the separation factors is the same for all cases. This model equation is dependent on the degrees of formation of each species in their binary system and can be used in a ternary component system to predict the separation factors for the solutes relative to each other

  17. Modelling long-term redox processes and oxygen scavenging in fractured crystalline rocks

    International Nuclear Information System (INIS)

    Sidborn, Magnus

    2007-10-01

    Advanced plans for the construction of a deep geological repository for highly radioactive wastes from nuclear power plants have evolved during the past decades in many countries including Sweden. As part of the Swedish concept, the waste is to be encapsulated in canisters surrounded by low permeability backfill material. The copper canisters will be deposited at around 500 metres depth in granitic rock, which acts as a natural barrier for the transport of radionuclides to the ground surface. These natural and engineered barriers are chosen and designed to ensure the safety of the repository over hundred of thousands of years. One issue of interest for the safety assessment of such a repository is the redox evolution over long times. An oxidising environment would enhance the corrosion of the copper canisters, and increases the mobility of any released radionuclides. In the first part of the present thesis, the ability of the host rock to ensure a reducing environment at repository depth over long times was studied. A model framework was developed with the aim to capture all processes that are deemed to be important for the scavenging of intruding oxygen from the ground surface over long times. Simplifications allowing for analytical solutions were introduced for transparency reasons so that evaluation of results is straight-forward, and so that uncertain parameter values easily can be adjusted. More complex systems were solved numerically for cases when the analytical simplifications are not applicable, and to validate the simplifications underlying the analytical solutions. Results were presented for prevailing present day conditions as well as for conditions deemed to be likely during the melting phase of a period of glaciation. It was shown that the hydraulic properties have a great influence on the oxygen intrusion length downstream along flow-paths in the rock. An important parameter that determines the extent of interaction between the dissolved oxygen and

  18. Non-Fermi liquid behaviour in an extended Anderson model

    International Nuclear Information System (INIS)

    Liu Yuliang; Su Zhaobin; Yu Lu.

    1996-08-01

    An extended Anderson model, including screening channels (non-hybridizing, but interacting with the local orbit), is studied within the Anderson-Yuval approach, originally devised for the single-chanell Kondo problem. By comparing the perturbation expansions of this model and a generalized resonant level model, the spin-spin correlation functions are calculated which show non-Fermi liquid exponent depending on the strength of the scattering potential. The relevance of this result to experiments in some heavy fermion systems is briefly discussed. (author). 31 refs

  19. New models for predicting thermophysical properties of ionic liquid mixtures.

    Science.gov (United States)

    Huang, Ying; Zhang, Xiangping; Zhao, Yongsheng; Zeng, Shaojuan; Dong, Haifeng; Zhang, Suojiang

    2015-10-28

    Potential applications of ILs require the knowledge of the physicochemical properties of ionic liquid (IL) mixtures. In this work, a series of semi-empirical models were developed to predict the density, surface tension, heat capacity and thermal conductivity of IL mixtures. Each semi-empirical model only contains one new characteristic parameter, which can be determined using one experimental data point. In addition, as another effective tool, artificial neural network (ANN) models were also established. The two kinds of models were verified by a total of 2304 experimental data points for binary mixtures of ILs and molecular compounds. The overall average absolute deviations (AARDs) of both the semi-empirical and ANN models are less than 2%. Compared to previously reported models, these new semi-empirical models require fewer adjustable parameters and can be applied in a wider range of applications.

  20. Heat transfer analytical models for the rapid determination of cooling time in crystalline thermoplastic injection molding and experimental validation

    Science.gov (United States)

    Didier, Delaunay; Baptiste, Pignon; Nicolas, Boyard; Vincent, Sobotka

    2018-05-01

    Heat transfer during the cooling of a thermoplastic injected part directly affects the solidification of the polymer and consequently the quality of the part in term of mechanical properties, geometric tolerance and surface aspect. This paper proposes to mold designers a methodology based on analytical models to provide quickly the time to reach the ejection temperature depending of the temperature and the position of cooling channels. The obtained cooling time is the first step of the thermal conception of the mold. The presented methodology is dedicated to the determination of solidification time of a semi-crystalline polymer slab. It allows the calculation of the crystallization time of the part and is based on the analytical solution of the Stefan problem in a semi-infinite medium. The crystallization is then considered as a phase change with an effective crystallization temperature, which is obtained from Fast Scanning Calorimetry (FSC) results. The crystallization time is then corrected to take the finite thickness of the part into account. To check the accuracy of such approach, the solidification time is calculated by solving the heat conduction equation coupled to the crystallization kinetics of the polymer. The impact of the nature of the contact between the polymer and the mold is evaluated. The thermal contact resistance (TCR) appears as significant parameter that needs to be taken into account in the cooling time calculation. The results of the simplified model including or not TCR are compared in the case of a polypropylene (PP) with experiments carried out with an instrumented mold. Then, the methodology is applied for a part made with PolyEtherEtherKetone (PEEK).

  1. Nonlinear dynamics mathematical models for rigid bodies with a liquid

    CERN Document Server

    Lukovsky, Ivan A

    2015-01-01

    This book is devoted to analytically approximate methods in the nonlinear dynamics of a rigid body with cavities partly filled by liquid. It combines several methods and compares the results with experimental data. It is useful for experienced and early-stage readers interested in analytical approaches to fluid-structure interaction problems, the fundamental mathematical background and modeling the dynamics of such complex mechanical systems.

  2. Modeling of the Liquidity Evaluation on Stock Markets

    OpenAIRE

    Zhelezko, B.; Siniavskaya, O.

    2012-01-01

    In the article the technology of securities rating creation is worked out. The peculiarities of this technology are fuzzy classification of particular liquidity indices, their subsets picking out and joint significance calculation. These peculiarities allow smoothing of extreme values influence in the generalized rating. The rating model is based on the multicriteria analysis by means of Choquet integral calculation. Method of such analysis is adapted to economic informatics processing. A num...

  3. Funding liquidity, market liquidity and TED spread : A two-regime model

    NARCIS (Netherlands)

    Boudt, Kris; Paulus, Ellen C.S.; Rosenthal, Dale W.R.

    2017-01-01

    We study the effect of market liquidity on equity-collateralized funding, accounting for endogeneity. Theory suggests market liquidity can affect funding liquidity in stabilizing and destabilizing manners. Using a new proxy for equity-collateralized funding liquidity of S&P 500 stocks over the

  4. Aggregation of Trp > Glu point mutants of human gamma-D crystallin provides a model for hereditary or UV-induced cataract.

    Science.gov (United States)

    Serebryany, Eugene; Takata, Takumi; Erickson, Erika; Schafheimer, Nathaniel; Wang, Yongting; King, Jonathan A

    2016-06-01

    Numerous mutations and covalent modifications of the highly abundant, long-lived crystallins of the eye lens cause their aggregation leading to progressive opacification of the lens, cataract. The nature and biochemical mechanisms of the aggregation process are poorly understood, as neither amyloid nor native-state polymers are commonly found in opaque lenses. The βγ-crystallin fold contains four highly conserved buried tryptophans, which can be oxidized to more hydrophilic products, such as kynurenine, upon UV-B irradiation. We mimicked this class of oxidative damage using Trp→Glu point mutants of human γD-crystallin. Such substitutions may represent a model of UV-induced photodamage-introduction of a charged group into the hydrophobic core generating "denaturation from within." The effects of Trp→Glu substitutions were highly position dependent. While each was destabilizing, only the two located in the bottom of the double Greek key fold-W42E and W130E-yielded robust aggregation of partially unfolded intermediates at 37°C and pH 7. The αB-crystallin chaperone suppressed aggregation of W130E, but not W42E, indicating distinct aggregation pathways from damage in the N-terminal vs C-terminal domain. The W130E aggregates had loosely fibrillar morphology, yet were nonamyloid, noncovalent, showed little surface hydrophobicity, and formed at least 20°C below the melting temperature of the native β-sheets. These features are most consistent with domain-swapped polymerization. Aggregation of partially destabilized crystallins under physiological conditions, as occurs in this class of point mutants, could provide a simple in vitro model system for drug discovery and optimization. © 2016 The Protein Society.

  5. Computer simulation of liquid cesium using embedded atom model

    International Nuclear Information System (INIS)

    Belashchenko, D K; Nikitin, N Yu

    2008-01-01

    The new method is presented for the inventing an embedded atom potential (EAM potential) for liquid metals. This method uses directly the pair correlation function (PCF) of the liquid metal near the melting temperature. Because of the specific analytic form of this EAM potential, the pair term of potential can be calculated using the pair correlation function and, for example, Schommers algorithm. Other parameters of EAM potential may be found using the potential energy, module of compression and pressure at some conditions, mainly near the melting temperature, at very high temperature or in strongly compressed state. We used the simple exponential formula for effective EAM electronic density and a polynomial series for embedding energy. Molecular dynamics method was applied with L. Verlet algorithm. A series of models with 1968 atoms in the basic cube was constructed in temperature interval 323-1923 K. The thermodynamic properties of liquid cesium, structure data and self-diffusion coefficients are calculated. In general, agreement between the model data and known experimental ones is reasonable. The evaluation is given for the critical temperature of cesium models with EAM potential

  6. Coalescence of liquid drops: Different models versus experiment

    KAUST Repository

    Sprittles, J. E.

    2012-01-01

    The process of coalescence of two identical liquid drops is simulated numerically in the framework of two essentially different mathematical models, and the results are compared with experimental data on the very early stages of the coalescence process reported recently. The first model tested is the "conventional" one, where it is assumed that coalescence as the formation of a single body of fluid occurs by an instant appearance of a liquid bridge smoothly connecting the two drops, and the subsequent process is the evolution of this single body of fluid driven by capillary forces. The second model under investigation considers coalescence as a process where a section of the free surface becomes trapped between the bulk phases as the drops are pressed against each other, and it is the gradual disappearance of this "internal interface" that leads to the formation of a single body of fluid and the conventional model taking over. Using the full numerical solution of the problem in the framework of each of the two models, we show that the recently reported electrical measurements probing the very early stages of the process are better described by the interface formation/disappearance model. New theory-guided experiments are suggested that would help to further elucidate the details of the coalescence phenomenon. As a by-product of our research, the range of validity of different "scaling laws" advanced as approximate solutions to the problem formulated using the conventional model is established. © 2012 American Institute of Physics.

  7. Single crystalline growth of a soluble organic semiconductor in a parallel aligned liquid crystal solvent using rubbing-treated polyimide films

    Science.gov (United States)

    Matsuzaki, Tomoya; Shibata, Yosei; Takeda, Risa; Ishinabe, Takahiro; Fujikake, Hideo

    2017-01-01

    For directional control of organic single crystals, we propose a crystal growth method using liquid crystal as the solvent. In this study, we examined the formation of 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT) single crystals using a parallel aligned liquid crystal (LC) cell and rubbing-treated polyimide films in order to clarify the effects of LC alignment on anisotropic C8-BTBT crystal growth. Based on the results, we found that the crystal growth direction of C8-BTBT single crystals was related to the direction of the aligned LC molecules because of rubbing treatment. Moreover, by optical evaluation, we found that the C8-BTBT single crystals have a aligned molecular structure.

  8. Modeling the liquid-liquid interface and the transfer of a solute by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Hayoun, Marc

    1990-11-01

    Molecular Dynamics method and Lennard-Jones potential functions have been employed to model Liquid-Liquid Interfaces. The variation of the miscibilities between the two liquids is obtained by changing the interaction between the two atomic species. The resulting interfaces have a thickness of about three atomic diameters and are stable on the time scale of the simulation. They have been characterized by the density and pressure profiles. The interfacial tension has also been computed and is of the order of magnitude of experimental values. The diffusion process is anisotropic in the interfacial region: the transverse diffusion coefficient (parallelly to the interface) is higher than the normal one. A qualitative explanation of this behaviour is suggested by considering the pressure tensor. The second part of this work, performed by Molecular Dynamics in the canonical ensemble, is devoted to the kinetic study of the transfer of a solute through the interface. A model of a symmetric interface with an atomic solute has been used. The interaction potential between the solute and the solvents has been built in order to obtain an activation barrier to the transfer. We have computed the mean force exerted by the solvent on the solute as a function of its distance to the interface. The resulting mean force potential corresponds to a free energy difference. The height of the energy barrier involved is about 4 kT. The potential energy and entropy profiles have also been calculated and discussed. The diffusion coefficient of the solute has been computed by equilibrium and non-equilibrium methods. We deduced the friction coefficient of the solvent, which is essential to determine the Kramers transmission coefficient. This coefficient is compared to the one obtained by simulation. Finally, the solute transfer rate constant has been calculated. (author) [fr

  9. Crystalline and Crystalline International Disposal Activities

    Energy Technology Data Exchange (ETDEWEB)

    Viswanathan, Hari S. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chu, Shaoping [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Reimus, Paul William [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Makedonska, Nataliia [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Hyman, Jeffrey De' Haven [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Karra, Satish [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Dittrich, Timothy M. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-12-21

    This report presents the results of work conducted between September 2014 and July 2015 at Los Alamos National Laboratory in the crystalline disposal and crystalline international disposal work packages of the Used Fuel Disposition Campaign (UFDC) for DOE-NE’s Fuel Cycle Research and Development program.

  10. Modelling of liquid injection shutdown system (LISS) in ACR-1000

    International Nuclear Information System (INIS)

    Boubcher, M.; Colton, A.; Donnelly, J.V.

    2008-01-01

    Modelling of the Liquid Injection Shutdown System (LISS) in the ACR-1000 reactor core must account for the major phenomena that occur following its activation, namely the moderator hydraulics and core neutronics. The former requires modelling of the poison volumes, their time of entry into the reactor, and their propagation into the moderator after emission from the nozzle. The latter requires the reactivity worth of varying volumes and geometries of poisoned moderator fluid in order to simulate the reactivity effect of the injected poison. The time-dependent poison map is generated from hydraulic calculations, and then the neutronics data for standard geometries and concentrations is constructed using DRAGON. (author)

  11. Linking density functional and mode coupling models for supercooled liquids

    Energy Technology Data Exchange (ETDEWEB)

    Premkumar, Leishangthem; Bidhoodi, Neeta; Das, Shankar P. [School of Physical Sciences, Jawaharlal Nehru University, New Delhi 110067 (India)

    2016-03-28

    We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicity transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.

  12. Linking density functional and mode coupling models for supercooled liquids.

    Science.gov (United States)

    Premkumar, Leishangthem; Bidhoodi, Neeta; Das, Shankar P

    2016-03-28

    We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicity transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.

  13. Modeling texture transitions in cholesteric liquid crystal droplets

    Science.gov (United States)

    Selinger, Robin; Gimenez-Pinto, Vianney; Lu, Shin-Ying; Selinger, Jonathan; Konya, Andrew

    2012-02-01

    Cholesteric liquid crystals can be switched reversibly between planar and focal-conic textures, a property enabling their application in bistable displays, liquid crystal writing tablets, e-books, and color switching ``e-skins.'' To explore voltage-pulse induced switching in cholesteric droplets, we perform simulation studies of director dynamics in three dimensions. Electrostatics calculations are solved at each time step using an iterative relaxation method. We demonstrate that as expected, a low amplitude pulse drives the transition from planar to focal conic, while a high amplitude pulse drives the transition from focal conic back to the planar state. We use the model to explore the effects of droplet shape, aspect ratio, and anchoring conditions, with the goal of minimizing both response time and energy consumption.

  14. Theoretical study of phase behaviour of DLVO model for lysozyme and γ-crystalline aqueous electrolyte solutions

    Directory of Open Access Journals (Sweden)

    R. Melnyk

    2015-03-01

    Full Text Available Mean spherical approximation (MSA, second-order Barker-Henderson (BH perturbation theory and thermodynamic perturbation theory (TPT for associating fluids in combination with BH perturbation theory are applied to the study of the structural properties and phase behaviour of the Derjaguin-Landau-Verwey-Overbeek (DLVO model of lysozyme and γ-cristalline aqueous electrolyte solutions. Predictions of the MSA for the structure factors are in good agreement with the corresponding computer simulation predictions. The agreement between theoretical results for the liquid-gas phase diagram and the corresponding results of the experiment and computer simulation is less satisfactory, with predictions of the combined BH-TPT approach being the most accurate.

  15. AFM study of advanced composite materials for organic photovoltaic cells with active layer based on P3HT:PCBM and chiral photosensitive liquid crystalline dopants

    Czech Academy of Sciences Publication Activity Database

    Iwan, A.; Sikora, A.; Hamplová, Věra; Bubnov, Alexej

    2015-01-01

    Roč. 42, č. 7 (2015), s. 964-972 ISSN 0267-8292 R&D Projects: GA MŠk 7AMB13PL041; GA ČR GA13-14133S; GA MŠk(CZ) LD14007; GA MŠk 7AMB13PL038 Grant - others:AVČR(CZ) M100101204 Institutional support: RVO:68378271 Keywords : AFM * chiral liquid crystal * organic solar cells * azo compounds * photovoltaic s Subject RIV: JJ - Other Materials Impact factor: 2.244, year: 2015

  16. Glycation precedes lens crystallin aggregation

    International Nuclear Information System (INIS)

    Swamy, M.S.; Perry, R.E.; Abraham, E.C.

    1987-01-01

    Non-enzymatic glycosylation (glycation) seems to have the potential to alter the structure of crystallins and make them susceptible to thiol oxidation leading to disulfide-linked high molecular weight (HMW) aggregate formation. They used streptozotocin diabetic rats during precataract and cataract stages and long-term cell-free glycation of bovine lens crystallins to study the relationship between glycation and lens crystallin aggregation. HMW aggregates and other protein components of the water-soluble (WS) and urea-soluble (US) fractions were separated by molecular sieve high performance liquid chromatography. Glycation was estimated by both [ 3 H]NaBH 4 reduction and phenylboronate agarose affinity chromatography. Levels of total glycated protein (GP) in the US fractions were about 2-fold higher than in the WS fractions and there was a linear increase in GP in both WS and US fractions. This increase was parallelled by a corresponding increase in HMW aggregates. Total GP extracted by the affinity method from the US fraction showed a predominance of HMW aggregates and vice versa. Cell-free glycation studies with bovine crystallins confirmed the results of the animals studies. Increasing glycation caused a corresponding increase in protein insolubilization and the insoluble fraction thus formed also contained more glycated protein. It appears that lens protein glycation, HMW aggregate formation, and protein insolubilization are interrelated

  17. Parameters extraction of the three diode model for the multi-crystalline solar cell/module using Moth-Flame Optimization Algorithm

    International Nuclear Information System (INIS)

    Allam, Dalia; Yousri, D.A.; Eteiba, M.B.

    2016-01-01

    Highlights: • More detailed models are proposed to emulate the multi-crystalline solar cell/module. • Moth-Flame Optimizer (MFO) is proposed for the parameter extraction process. • The performance of MFO technique is compared with the recent optimization algorithms. • MFO algorithm converges to the optimal solution more rapidly and more accurately. • MFO algorithm accomplished with three diode model achieves the most accurate model. - Abstract: As a result of the wide prevalence of using the multi-crystalline silicon solar cells, an accurate mathematical model for these cells has become an important issue. Therefore, a three diode model is proposed as a more precise model to meet the relatively complicated physical behavior of the multi-crystalline silicon solar cells. The performance of this model is compared to the performance of both the double diode and the modified double diode models of the same cell/module. Therefore, there is a persistent need to keep searching for a more accurate optimization algorithm to estimate the more complicated models’ parameters. Hence, a proper optimization algorithm which is called Moth-Flame Optimizer (MFO), is proposed as a new optimization algorithm for the parameter extraction process of the three tested models based on data measured at laboratory and other data reported at previous literature. To verify the performance of the suggested technique, its results are compared with the results of the most recent and powerful techniques in the literature such as Hybrid Evolutionary (DEIM) and Flower Pollination (FPA) algorithms. Furthermore, evaluation analysis is performed for the three algorithms of the selected models at different environmental conditions. The results show that, MFO algorithm achieves the least Root Mean Square Error (RMSE), Mean Bias Error (MBE), Absolute Error at the Maximum Power Point (AEMPP) and best Coefficient of Determination. In addition, MFO is reaching to the optimal solution with the

  18. The modelled liquid water balance of the Greenland Ice Sheet

    Science.gov (United States)

    Steger, Christian R.; Reijmer, Carleen H.; van den Broeke, Michiel R.

    2017-11-01

    Recent studies indicate that the surface mass balance will dominate the Greenland Ice Sheet's (GrIS) contribution to 21st century sea level rise. Consequently, it is crucial to understand the liquid water balance (LWB) of the ice sheet and its response to increasing surface melt. We therefore analyse a firn simulation conducted with the SNOWPACK model for the GrIS and over the period 1960-2014 with a special focus on the LWB and refreezing. Evaluations of the simulated refreezing climate with GRACE and firn temperature observations indicate a good model-observation agreement. Results of the LWB analysis reveal a spatially uniform increase in surface melt (0.16 m w.e. a-1) during 1990-2014. As a response, refreezing and run-off also indicate positive changes during this period (0.05 and 0.11 m w.e. a-1, respectively), where refreezing increases at only half the rate of run-off, implying that the majority of the additional liquid input runs off the ice sheet. This pattern of refreeze and run-off is spatially variable. For instance, in the south-eastern part of the GrIS, most of the additional liquid input is buffered in the firn layer due to relatively high snowfall rates. Modelled increase in refreezing leads to a decrease in firn air content and to a substantial increase in near-surface firn temperature. On the western side of the ice sheet, modelled firn temperature increases are highest in the lower accumulation zone and are primarily caused by the exceptional melt season of 2012. On the eastern side, simulated firn temperature increases are more gradual and are associated with the migration of firn aquifers to higher elevations.

  19. Variation in pH of Model Secondary Organic Aerosol during Liquid-Liquid Phase Separation.

    Science.gov (United States)

    Dallemagne, Magda A; Huang, Xiau Ya; Eddingsaas, Nathan C

    2016-05-12

    The majority of atmospheric aerosols consist of both organic and inorganic components. At intermediate relative humidity (RH), atmospheric aerosol can undergo liquid-liquid phase separation (LLPS) in which the organic and inorganic fractions segregate from each other. We have extended the study of LLPS to the effect that phase separation has on the pH of the overall aerosols and the pH of the individual phases. Using confocal microscopy and pH sensitive dyes, the pH of internally mixed model aerosols consisting of polyethylene glycol 400 and ammonium sulfate as well as the pH of the organic fraction during LLPS have been directly measured. During LLPS, the pH of the organic fraction was observed to increase to 4.2 ± 0.2 from 3.8 ± 0.1 under high RH when the aerosol was internally mixed. In addition, the high spatial resolution of the confocal microscope allowed us to characterize the composition of each of the phases, and we have observed that during LLPS the organic shell still contains large quantities of water and should be characterized as an aqueous organic-rich phase rather than simply an organic phase.

  20. Liquid alloys: New perspectives and challenges

    International Nuclear Information System (INIS)

    Saboungi, M.L.; Leonard, S.R.; Johnson, G.K.; Price, D.L.

    1987-12-01

    In this paper, we will focus on one of many unusual liquid semiconducting alloys, K-Pb. The thermodynamic and electrical properties will be discussed and analyzed in terms of a disorder model introduced first by Wagner for crystalline semiconductors. The structure of the equiatomic alloy will be presented; interpretation of the first sharp diffraction peak in the total structure factor is based on the local structures in the crystalline phase and should be viewed as an example of the interrelation between the solid and liquid properties

  1. Improvement of a wall thinning rate model for liquid droplet impingement erosion. Implementation of liquid film thickness model with consideration of film behavior

    International Nuclear Information System (INIS)

    Morita, Ryo

    2014-01-01

    Liquid droplet impingement erosion (LDI) is defined as an erosion phenomenon caused by high-speed droplet attack in a steam flow. Pipe wall thinning by LDI is sometimes observed in a steam piping system of a power plant. As LDI usually occurs very locally and is difficult to detect, predicting LDI location is required for safe operation of power plant systems. Therefore, we have involved in the research program to develop prediction tools that will be used easily in actual power plants. Our previous researches developed a thinning rate evaluation model due to LDI (LDI model) and the evaluation system of the thinning rate and the thinning shape within a practically acceptable time (LDI evaluation system). Though the LDI model can include a cushioning effect of liquid film which is generated on the material surface by droplet impingement as an empirical equation with fluid parameter, the liquid film thickness is not clarified due to complex flow condition. In this study, to improve the LDI model and the LDI evaluation system, an analytical model of the liquid film thickness was proposed with consideration of the liquid film flow behavior on the material surface. The mass balance of the liquid film was considered, and the results of CFD calculations and existing researches were applied to obtain the liquid film thickness in this model. As a result of the LDI evaluation of the new LDI model with liquid film model, improvement of the LDI model was achieved. (author)

  2. Investigations of possibilities to dispose of spent nuclear fuel in Lithuania: a model case. Volume 3, Generic Safety Assessment of Repository in Crystalline Rocks

    International Nuclear Information System (INIS)

    Motiejunas, S.; Poskas, P.

    2005-01-01

    In this Volume a generic safety assessment of the repository for spent nuclear fuel in crystalline rock in Lithuania is presented. Modeling of safety relevant radionuclide release from the defected canister and their transport through the near field and far field was performed. Doses to humans due to released radionuclides in the well water were calculated and compared with the dose restrictions existing in Lithuania. For this stage of generic safety assessment only two scenarios were chosen: base scenario and canister defect scenario. KBS-3 concept developed by SKB for disposal of spent nuclear fuel in Sweden was chosen as prototype for repository in crystalline basement in Lithuania. The KBS-3H design with horizontal canister emplacement is proposed as a reference design for Lithuania

  3. NATO Advanced Study Institute on Engineering of Crystalline Materials Properties : State of the Art in Modeling Design and Applications. New Materials for better Defence and Security

    CERN Document Server

    Braga, Dario; Addadi, Lia

    2008-01-01

    This volume collects the lecture notes (ordered alphabetically according to the first author surname) of the talks delivered by the main speakers at the Erice 2007 International School of Crystallography, generously selected by NATO as an Advanced Study Institute (# 982582). The aim of the school was to discuss the state-of-the-art in molecular materials design, that is, the rational analysis and fabrication of crystalline solids showing a predefined structural organization of their component molecules and ions, which results in the manifestation of a specific collective property of technological interest. The School was held on June 7–17, 2007, in Erice (an old town, over 3000 years, located on the top of a Sicilian hill that oversees the sea near Trapani). The school developed following two parallel lines. First we established “where we are” in terms of modelling, design, synthesis and applications of crystalline solids with predefined properties. Second, we attempted to define current and possible fu...

  4. Structural and dynamical properties of the Cu{sub 46}Zr{sub 54} alloy in crystalline, amorphous and liquid state: A molecular dynamic study

    Energy Technology Data Exchange (ETDEWEB)

    Valencia-Balvin, Camilo, E-mail: cavalen@fisica.udea.edu.c [Instituto de Fisica, Universidad de Antioquia, A.A. 1226 Medellin (Colombia); ITM Institucion Universitaria, A.A 54959 Medellin (Colombia); Loyola, Claudia [Departamento de Fisica, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Osorio-Guillen, Jorge [Instituto de Fisica, Universidad de Antioquia, A.A. 1226 Medellin (Colombia); Gutierrez, Gonzalo [Departamento de Fisica, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile)

    2010-12-15

    Molecular dynamics simulations for the crystal, amorphous and liquid Cu{sub 46}Zr{sub 54} alloy were carried out on a system with up to 2000 particles, using a pairwise potential of the Rosato-Guillope-Legrand type. All simulations were done in the microcanonical ensemble, for a initial density of 5.76 g/cm{sup 3}, at different temperatures. A detailed analysis has been made by means of the pair-correlation function, coordination number, angle distribution, diffusion coefficient and vibrational density of states. We compared the main peaks of the amorphous phase with experimental data, obtaining a good agreement. The analysis of coordination number for the amorphous phase shows that the main building block of this phase are distorted icosahedron.

  5. Organic Field-Effect Transistors Based on a Liquid-Crystalline Polymeric Semiconductor using SU-8 Gate Dielectrics on Flexible Substrates

    Science.gov (United States)

    Tetzner, Kornelius; Bose, Indranil R.; Bock, Karlheinz

    2014-01-01

    In this work, the insulating properties of poly(4-vinylphenol) (PVP) and SU-8 (MicroChem, Westborough, MA, USA) dielectrics are analyzed and compared with each other. We further investigate the performance behavior of organic field-effect transistors based on a semiconducting liquid-crystal polymer (LCP) using both dielectric materials and evaluate the results regarding the processability. Due to the lower process temperature needed for the SU-8 deposition, the realization of organic transistors on flexible substrates is demonstrated showing comparable charge carrier mobilities to devices using PVP on glass. In addition, a µ-dispensing procedure of the LCP on SU-8 is presented, improving the switching behavior of the organic transistors, and the promising stability data of the SU-8/LCP stack are verified after storing the structures for 60 days in ambient air showing negligible irreversible degradation of the organic semiconductor. PMID:28788243

  6. Organic Field-Effect Transistors Based on a Liquid-Crystalline Polymeric Semiconductor using SU-8 Gate Dielectrics onFlexible Substrates

    Directory of Open Access Journals (Sweden)

    Kornelius Tetzner

    2014-10-01

    Full Text Available In this work, the insulating properties of poly(4-vinylphenol (PVP and SU-8 (MicroChem, Westborough, MA, USA dielectrics are analyzed and compared with each other. We further investigate the performance behavior of organic field-effect transistors based on a semiconducting liquid-crystal polymer (LCP using both dielectric materials and evaluate the results regarding the processability. Due to the lower process temperature needed for the SU-8 deposition, the realization of organic transistors on flexible substrates is demonstrated showing comparable charge carrier mobilities to devices using PVP on glass. In addition, a µ-dispensing procedure of the LCP on SU-8 is presented, improving the switching behavior of the organic transistors, and the promising stability data of the SU-8/LCP stack are verified after storing the structures for 60 days in ambient air showing negligible irreversible degradation of the organic semiconductor.

  7. Organic Field-Effect Transistors Based on a Liquid-Crystalline Polymeric Semiconductor using SU-8 Gate Dielectrics onFlexible Substrates.

    Science.gov (United States)

    Tetzner, Kornelius; Bose, Indranil R; Bock, Karlheinz

    2014-10-29

    In this work, the insulating properties of poly(4-vinylphenol) (PVP) and SU-8 (MicroChem, Westborough, MA, USA) dielectrics are analyzed and compared with each other. We further investigate the performance behavior of organic field-effect transistors based on a semiconducting liquid-crystal polymer (LCP) using both dielectric materials and evaluate the results regarding the processability. Due to the lower process temperature needed for the SU-8 deposition, the realization of organic transistors on flexible substrates is demonstrated showing comparable charge carrier mobilities to devices using PVP on glass. In addition, a µ-dispensing procedure of the LCP on SU-8 is presented, improving the switching behavior of the organic transistors, and the promising stability data of the SU-8/LCP stack are verified after storing the structures for 60 days in ambient air showing negligible irreversible degradation of the organic semiconductor.

  8. Intrinsic frame transport for a model of nematic liquid crystal

    Science.gov (United States)

    Cozzini, S.; Rull, L. F.; Ciccotti, G.; Paolini, G. V.

    1997-02-01

    We present a computer simulation study of the dynamical properties of a nematic liquid crystal model. The diffusional motion of the nematic director is taken into account in our calculations in order to give a proper estimate of the transport coefficients. Differently from other groups we do not attempt to stabilize the director through rigid constraints or applied external fields. We instead define an intrinsic frame which moves along with the director at each step of the simulation. The transport coefficients computed in the intrinsic frame are then compared against the ones calculated in the fixed laboratory frame, to show the inadequacy of the latter for systems with less than 500 molecules. Using this general scheme on the Gay-Berne liquid crystal model, we evidence the natural motion of the director and attempt to quantify its intrinsic time scale and size dependence. Through extended simulations of systems of different size we calculate the diffusion and viscosity coefficients of this model and compare our results with values previously obtained with fixed director.

  9. Cnoidal waves as solutions of the nonlinear liquid drop model

    International Nuclear Information System (INIS)

    Ludu, Andrei; Sandulescu, Aureliu; Greiner Walter

    1997-01-01

    By introducing in the hydrodynamic model, i.e. in the hydrodynamic equation and the corresponding boundary conditions, the higher order terms in the deviation of the shape, we obtain in the second order the Korteweg de Vries equations (KdV). The same equation is obtained by introducing in the liquid drop model (LDM), i.e. in the kinetic, surface and Coulomb terms, the higher terms in the second order. The KdV equation has the cnoidal waves as steady-state solutions. These waves could describe the small anharmonic vibrations of spherical nuclei up to the solitary waves. The solitons could describe the preformation of clusters on the nuclear surface. We apply this nonlinear liquid drop model to the alpha formation in heavy nuclei. We find an additional minimum in the total energy of such systems, corresponding to the solitons as clusters on the nuclear surface. By introducing the shell effects we choose this minimum to be degenerated with the ground state. The spectroscopic factor is given by ratio of the square amplitudes in the two minima. (authors)

  10. Liquid-drop model applied to heavy ions irradiation

    International Nuclear Information System (INIS)

    De Cicco, Hernan; Alurralde, Martin A.; Saint-Martin, Maria L. G.; Bernaola, Omar A.

    1999-01-01

    Liquid-drop model is used, previously applied in the study of radiation damage in metals, in an energy range not covered by molecular dynamics, in order to understand experimental data of particle tracks in an organic material (Makrofol E), which cannot be accurately described by the existing theoretical methods. The nuclear and electronic energy depositions are considered for each ion considered and the evolution of the thermal explosion is evaluated. The experimental observation of particle tracks in a region previously considered as 'prohibited' are justified. Although the model used has free parameters and some discrepancies with the experimental diametrical values exist, the agreement obtained is highly superior than that of other existing models. (author)

  11. I. A model for the magnetic equation of state of liquid 3He. II. An induced interaction model for a two-component Fermi liquid

    International Nuclear Information System (INIS)

    Sanchez-Castro, C.R.

    1988-01-01

    This dissertation is divided in six chapters. Chapter 1 is an introduction to the rest of the dissertation. In it, the author presents the different models for the magnetic equation state of liquid 3 He, a derivation of the induced interaction equations for a one component Fermi liquid, and discuss the basic hamiltonian describing the heavy fermion compounds. In Chapter 2 and Chapter 3, he presents a complete discussion of the thermodynamics and Landau theory of a spin polarized Fermi liquid. A phenomenological model is then developed to predict the polarization dependence of the longitudinal Landau parameters in liquid 3 He. This model predicts a new magnetic equation of state and the possibility of liquid 3 He being 'nearly metamagnetic' at high pressures. Chapter 4 contains a microscopic calculation of the magnetic field dependence of the Landau parameters in a strongly correlated Fermi system using the induced interaction model. The system he studied consists of a single component Fermi liquid with parabolic energy bands, and a large on-site repulsive interaction. In Chapter 5, he presents a complete discussion of the Landau theory of a two component Fermi liquid. Then, he generalizes the induced interaction equations to calculate Landau parameters and scattering amplitudes for an arbitrary, spin polarized, two component Fermi liquid. The resulting equations are used to study a model for the heavy fermion Fermi liquid state: a two band electronic system with an antiferromagnetic interaction between the two bands. Chapter 6 contains the concluding remarks of the dissertation

  12. Thermodynamic modeling of ternary and quaternary (liquid + liquid) systems containing water, FeCl3, HCl and diisopropyl ether

    International Nuclear Information System (INIS)

    Milosevic, Miran; Hendriks, Ilse; Smits, Ralph E.R.; Schuur, Boelo; Haan, André B. de

    2013-01-01

    Highlights: • Literature data from various sources was validated experimentally. • Ternary and quaternary (liquid + liquid) systems were successfully described with the NRTL model. • Some deflection at higher HCl concentrations between model and data. • Additional data verification proved correctness of the literature data. -- Abstract: Liquid–liquid extraction using ethers as solvents is a potentially energy saving alternative for the concentration of aqueous ferric chloride solutions. Adequate thermodynamic models that describe the behavior of the resulting quaternary systems (FeCl 3 , ether, acid and water) are not available in the literature. In this paper, the development of an equilibrium description applying the NRTL-model is presented, including experimental validation and fitting of the NRTL-parameters on the validated data. Equilibrium experiments were performed for the ternary systems (water + HCl + DiPE) and (water + FeCl 3 + DiPE) and the obtained data is in good agreement with the results from Maljkovic et al.[37] and Cambell et al.[39]. Experimental data of the quaternary system is taken from Maljkovic et al.[37]. The obtained binary interaction parameters to describe the (liquid + liquid) quaternary system (water + FeCl 3 + HCl + DiPE) and the constituting ternaries by the NRTL model are presented. Model predictions are in good agreement with the experimental data

  13. The tightly bound nuclei in the liquid drop model

    Science.gov (United States)

    Sree Harsha, N. R.

    2018-05-01

    In this paper, we shall maximise the binding energy per nucleon function in the semi-empirical mass formula of the liquid drop model of the atomic nuclei to analytically prove that the mean binding energy per nucleon curve has local extrema at A ≈ 58.6960, Z ≈ 26.3908 and at A ≈ 62.0178, Z ≈ 27.7506. The Lagrange method of multipliers is used to arrive at these results, while we have let the values of A and Z take continuous fractional values. The shell model that shows why 62Ni is the most tightly bound nucleus is outlined. A brief account on stellar nucleosynthesis is presented to show why 56Fe is more abundant than 62Ni and 58Fe. We believe that the analytical proof presented in this paper can be a useful tool to the instructors to introduce the nucleus with the highest mean binding energy per nucleon.

  14. Stage wise modeling of liquid-extraction column (RDC)

    International Nuclear Information System (INIS)

    Bastani, B.

    2004-01-01

    Stage wise forward mixing model considering coalescence and re dispersion of drops was used to predict the performance of Rotating Disk Liquid Extraction Contactors. Experimental data previously obtained in two RDC columns of 7-62 cm diameter, 73.6 cm height and 21.9 cm diameter,150 cm height were used to evaluate the model predications. Drops-side mass transfer coefficients were predicted applying Hand los-baron drop model and onley's model was used to predict velocities. According to the results obtained the followings could be concluded: (1) If the height of coalescence and re dispersion i.e.:h=h p Q p / Q could be estimated, the stage wise forward mixing with coalescence and re dispersion model will predict the column height and efficiency with the acceptable accuracy, (2) The stage wise modeling predictions are highly dependent on the number of stages used when the number of stages is less than 10 and (3) Application of continuous phase mass transfer axial dispersion coefficients (k c and E c ) obtained from the solute concentration profile along the column height will predict the column performance more accurately than the Calder bank and moo-young (for K c ) and Kumar-Heartland (for E c ) correlations

  15. Annular dispersed flow analysis model by Lagrangian method and liquid film cell method

    International Nuclear Information System (INIS)

    Matsuura, K.; Kuchinishi, M.; Kataoka, I.; Serizawa, A.

    2003-01-01

    A new annular dispersed flow analysis model was developed. In this model, both droplet behavior and liquid film behavior were simultaneously analyzed. Droplet behavior in turbulent flow was analyzed by the Lagrangian method with refined stochastic model. On the other hand, liquid film behavior was simulated by the boundary condition of moving rough wall and liquid film cell model, which was used to estimate liquid film flow rate. The height of moving rough wall was estimated by disturbance wave height correlation. In each liquid film cell, liquid film flow rate was calculated by considering droplet deposition and entrainment flow rate. Droplet deposition flow rate was calculated by Lagrangian method and entrainment flow rate was calculated by entrainment correlation. For the verification of moving rough wall model, turbulent flow analysis results under the annular flow condition were compared with the experimental data. Agreement between analysis results and experimental results were fairly good. Furthermore annular dispersed flow experiments were analyzed, in order to verify droplet behavior model and the liquid film cell model. The experimental results of radial distribution of droplet mass flux were compared with analysis results. The agreement was good under low liquid flow rate condition and poor under high liquid flow rate condition. But by modifying entrainment rate correlation, the agreement become good even under high liquid flow rate. This means that basic analysis method of droplet and liquid film behavior was right. In future work, verification calculation should be carried out under different experimental condition and entrainment ratio correlation also should be corrected

  16. Hierarchical self-assembly, coassembly, and self-organization of novel liquid crystalline lattices and superlattices from a twin-tapered dendritic benzamide and its four-cylinder-bundle supramolecular polymer.

    Science.gov (United States)

    Percec, Virgil; Bera, Tushar K; Glodde, Martin; Fu, Qiongying; Balagurusamy, Venkatachalapathy S K; Heiney, Paul A

    2003-02-17

    The synthesis and structural analysis of the twin-dendritic benzamide 10, based on the first-generation, self-assembling, tapered dendrons 3,4,5-tris(4'-dodecyloxybenzyloxy)benzoic acid and 3,4,5-tris(4'-dodecyloxybenzyloxy)-1-aminobenzene, and the polymethacrylate, 20, which contains 10 as side groups, are presented. Benzamide 10 self-assembles into a supramolecular cylindrical dendrimer that self-organizes into a columnar hexagonal (Phi(h)) liquid crystalline (LC) phase. Polymer 20 self-assembles into an imperfect four-cylinder-bundle supramolecular dendrimer, and creates a giant vesicular supercylinder that self-organizes into a columnar nematic (N(c)) LC phase which displays short-range hexagonal order. In mixtures of 20 and 10, 10 acts as a guest and 20 as a host to create a perfect four-cylinder-bundle host-guest supramolecular dendrimer that coorganizes with 10. A diversity of Phi(h), simple rectangular columnar (Phi(r-s)) and centered rectangular columnar (Phi(r-c)), superlattices are produced at different ratios between 20 and 10. This diversity of LC lattices and superlattices is facilitated by the architecture of the twin-dendritic building block, polymethacrylate, the host-guest supramolecular assembly, and by hydrogen bonding along the center of the supramolecular cylinders generated from 10 and 20.

  17. Magnetically robust non-fermi liquid behavior due to the competition between crystalline-electric field singlet and Kondo-Yosida singlet in f2-based heavy fermion systems

    International Nuclear Information System (INIS)

    Nishiyama, Shinya; Matsuura, Hiroyasu; Miyake, Kazumasa

    2011-01-01

    In f 2 -based heavy fermion systems with a tetragonal symmetry, we investigate the magnetic field dependence of a non-fermi liquid (NFL) which arises related to the quantum critical point (QCP) due to the competition between the crystalline-electric field (CEF) singlet and the Kondo-Yosida singlet states. On the basis of the Wilson numerical renormalization group method, we find that the magnetic field less than a characteristic magnetic field H z * does not affect the characteristic temperature T F * at which the specific heat takes a maximum value. Since such H z * increases as the deviation from the QCP increases, slightly off the QCP, there are parameter regions where NFL behaviors are robust at an observable temperature range T > T F *against a magnetic field of up to H z * which is far larger than T F *. Our result suggests that such robust NFL behaviors can arise also in systems with other CEF symmetries; e.g., magnetically robust NFL behaviors observed in UBe 13 may be understood on this basis.

  18. NEST: a comprehensive model for scintillation yield in liquid xenon

    Energy Technology Data Exchange (ETDEWEB)

    Szydagis, M; Barry, N; Mock, J; Stolp, D; Sweany, M; Tripathi, M; Uvarov, S; Walsh, N; Woods, M [University of California, Davis, One Shields Ave., Davis, CA 95616 (United States); Kazkaz, K, E-mail: mmszydagis@ucdavis.edu [Lawrence Livermore National Laboratory, 7000 East Ave., Livermore, CA 94550 (United States)

    2011-10-15

    A comprehensive model for explaining scintillation yield in liquid xenon is introduced. We unify various definitions of work function which abound in the literature and incorporate all available data on electron recoil scintillation yield. This results in a better understanding of electron recoil, and facilitates an improved description of nuclear recoil. An incident gamma energy range of O(1 keV) to O(1 MeV) and electric fields between 0 and O(10 kV/cm) are incorporated into this heuristic model. We show results from a Geant4 implementation, but because the model has a few free parameters, implementation in any simulation package should be simple. We use a quasi-empirical approach with an objective of improving detector calibrations and performance verification. The model will aid in the design and optimization of future detectors. This model is also easy to extend to other noble elements. In this paper we lay the foundation for an exhaustive simulation code which we call NEST (Noble Element Simulation Technique).

  19. NEST: a comprehensive model for scintillation yield in liquid xenon

    International Nuclear Information System (INIS)

    Szydagis, M; Barry, N; Mock, J; Stolp, D; Sweany, M; Tripathi, M; Uvarov, S; Walsh, N; Woods, M; Kazkaz, K

    2011-01-01

    A comprehensive model for explaining scintillation yield in liquid xenon is introduced. We unify various definitions of work function which abound in the literature and incorporate all available data on electron recoil scintillation yield. This results in a better understanding of electron recoil, and facilitates an improved description of nuclear recoil. An incident gamma energy range of O(1 keV) to O(1 MeV) and electric fields between 0 and O(10 kV/cm) are incorporated into this heuristic model. We show results from a Geant4 implementation, but because the model has a few free parameters, implementation in any simulation package should be simple. We use a quasi-empirical approach with an objective of improving detector calibrations and performance verification. The model will aid in the design and optimization of future detectors. This model is also easy to extend to other noble elements. In this paper we lay the foundation for an exhaustive simulation code which we call NEST (Noble Element Simulation Technique).

  20. (Liquid plus liquid) equilibria of binary polymer solutions using a free-volume UNIQUAC-NRF model

    DEFF Research Database (Denmark)

    Radfarnia, H.R.; Ghotbi, C.; Taghikhani, V.

    2006-01-01

    + liquid) equilibria (LLE) for a number of binary polymer solutions at various temperatures. The values for the binary characteristic energy parameters for the proposed model and the FV-UNIQUAC model along with their average relative deviations from the experimental data were reported. It should be stated...

  1. Crystalline lens radioprotectors

    International Nuclear Information System (INIS)

    Belkacemi, Y.; Pasquier, D.; Castelain, B.; Lartigau, E.; Warnet, J.M.

    2003-01-01

    During more than a half of century, numerous compounds have been tested in different models against radiation-induced cataract. In this report, we will review the radioprotectors that have been already tested for non-human crystalline lens protection. We will focus on the most important published studies in this topic and the mechanisms of cyto-protection reported in. vitro and in. vivo from animals. The most frequent mechanisms incriminated in the cyto-protective effect are: free radical scavenging, limitation of lipid peroxidation, modulation of cycle progression increase of intracellular reduced glutathione pool, reduction of DNA strand breaks and limitation of apoptotic cell death. Arnifostine (or Ethyol) and anethole dithiolethione (or Sulfarlem), already used clinically as chemo- and radio-protectants, could be further test?r for ocular radioprotection particularly for radiation-induced cataract. (author)

  2. Crystalline Silica Primer

    Science.gov (United States)

    ,

    1992-01-01

    Crystalline silica is the scientific name for a group of minerals composed of silicon and oxygen. The term crystalline refers to the fact that the oxygen and silicon atoms are arranged in a threedimensional repeating pattern. This group of minerals has shaped human history since the beginning of civilization. From the sand used for making glass to the piezoelectric quartz crystals used in advanced communication systems, crystalline silica has been a part of our technological development. Crystalline silica's pervasiveness in our technology is matched only by its abundance in nature. It's found in samples from every geologic era and from every location around the globe. Scientists have known for decades that prolonged and excessive exposure to crystalline silica dust in mining environments can cause silicosis, a noncancerous lung disease. During the 1980's, studies were conducted that suggested that crystalline silica also was a carcinogen. As a result of these findings, crystalline silica has been regulated under the Occupational Safety and Health Administration's (OSHA) Hazard Communication Standard (HCS). Under HCS, OSHAregulated businesses that use materials containing 0.1% or more crystalline silica must follow Federal guidelines concerning hazard communication and worker training. Although the HCS does not require that samples be analyzed for crystalline silica, mineral suppliers or OSHAregulated

  3. What Is Crystalline Silica?

    Science.gov (United States)

    ... and ceramic manufacturing and the tool and die, steel and foundry industries. Crystalline silica is used in manufacturing, household abrasives, adhesives, paints, soaps, and glass. Additionally, ...

  4. Ethylene glycol causes acyl chain disordering in liquid-crystalline, unsaturated phospholipid model membranes, as measured by 2H NMR

    International Nuclear Information System (INIS)

    Nicolay, K.; Kruijff, B. de; Smaal, E.B.

    1986-01-01

    2 H NMR has been used to probe the effects of ethylene glycol at the level of the acyl chains in liposomes prepared from dioleoylphosphatidic acid or dioleoylphosphatidylcholine, labeled with 2 H at the 11-position of both oleic acid chains. Increasing concentrations of ethylene glycol lead to a proportional and substantial decrease in the quadrupolar splittings, measured from the 2 H NMR spectra of both liposomal system, indicative of acyl chain disordering. (Auth.)

  5. Prediction of transient maximum heat flux based on a simple liquid layer evaporation model

    International Nuclear Information System (INIS)

    Serizawa, A.; Kataoka, I.

    1981-01-01

    A model of liquid layer evaporation with considerable supply of liquid has been formulated to predict burnout characteristics (maximum heat flux, life, etc.) during an increase of the power. The analytical description of the model is built upon the visual and photographic observations of the boiling configuration at near peak heat flux reported by other investigators. The prediction compares very favourably with water data presently available. It is suggested from the work reported here that the maximum heat flux occurs because of a balance between the consumption of the liquid film on the heated surface and the supply of liquid. Thickness of the liquid film is also very important. (author)

  6. Ternary fission in an effective liquid drop model

    International Nuclear Information System (INIS)

    Duarte, Sergio B.; Tavares, Odilon A.P.; Dimarco, A.; Goncalves, Marcello; Guzman, Fernando; Trallero-Herrera, Carlos; Rodriguez, Oscar; Garcia, Fermin

    2001-01-01

    Full text follows: The nuclear partition in three fragments has been observed in recent experiments for fission process of 252 Cf and 24 '0 Pu. We apply the Effective Liquid Drop Model (ELDM), successfully used for discussing binary cold fission and cluster emissions for a three center geometric shape parametrization, describing the quasi-molecular deformation which can lead to ternary fragmentation. A preliminary calculation for rates of these processes are performed and the results are compared to the rate of the dominant binary fission process. A large range of parent nuclei (spherical and deformed) is covered in the calculation. The purpose is to point out others possible ternary fission process experimentally measurable. (author)

  7. Optical solitons in nematic liquid crystals: model with saturation effects

    Science.gov (United States)

    Borgna, Juan Pablo; Panayotaros, Panayotis; Rial, Diego; de la Vega, Constanza Sánchez F.

    2018-04-01

    We study a 2D system that couples a Schrödinger evolution equation to a nonlinear elliptic equation and models the propagation of a laser beam in a nematic liquid crystal. The nonlinear elliptic equation describes the response of the director angle to the laser beam electric field. We obtain results on well-posedness and solitary wave solutions of this system, generalizing results for a well-studied simpler system with a linear elliptic equation for the director field. The analysis of the nonlinear elliptic problem shows the existence of an isolated global branch of solutions with director angles that remain bounded for arbitrary electric field. The results on the director equation are also used to show local and global existence, as well as decay for initial conditions with sufficiently small L 2-norm. For sufficiently large L 2-norm we show the existence of energy minimizing optical solitons with radial, positive and monotone profiles.

  8. Structure formation in soft nanocolloids: liquid-drop model.

    Science.gov (United States)

    Doukas, A-K; Likos, C N; Ziherl, P

    2018-04-25

    Using a model where soft nanocolloids such as spherical polymer brushes and star polymers are viewed as compressible liquid drops, we theoretically explore contact interactions between such particles. By numerically minimizing the phenomenological free energy consisting of bulk and surface terms, we find that at small deformations the drop-drop interaction is pairwise additive and described by a power law. We also propose a theory to describe the small-deformation regime, and the agreement is very good at all drop compressibilities. The large-deformation regime, which is dominated by many-body interactions, is marked by a rich phase diagram which includes the face- and body-centered-cubic, σ, A15, and simple hexagonal lattice as well as isostructural and re-entrant transitions. Most of these features are directly related to the non-convex deformation free energy emerging from many-body effects in the partial-faceting regime. The phase diagram, which depends on just two model parameters, contains many of the condensed phases observed in experiments. We also provide statistical-mechanical arguments that relate the two model parameters to the molecular architecture of the polymeric nanocolloids, chain rigidity, and solvent quality. The model represents a generic framework for the overarching features of the phase behavior of polymeric nanocolloids at high compressions.

  9. Modelling and numerical simulation of liquid-vapor phase transitions

    International Nuclear Information System (INIS)

    Caro, F.

    2004-11-01

    This work deals with the modelling and numerical simulation of liquid-vapor phase transition phenomena. The study is divided into two part: first we investigate phase transition phenomena with a Van Der Waals equation of state (non monotonic equation of state), then we adopt an alternative approach with two equations of state. In the first part, we study the classical viscous criteria for selecting weak solutions of the system used when the equation of state is non monotonic. Those criteria do not select physical solutions and therefore we focus a more recent criterion: the visco-capillary criterion. We use this criterion to exactly solve the Riemann problem (which imposes solving an algebraic scalar non linear equation). Unfortunately, this step is quite costly in term of CPU which prevent from using this method as a ground for building Godunov solvers. That is why we propose an alternative approach two equations of state. Using the least action principle, we propose a phase changing two-phase flow model which is based on the second thermodynamic principle. We shall then describe two equilibrium submodels issued from the relaxations processes when instantaneous equilibrium is assumed. Despite the weak hyperbolicity of the last sub-model, we propose stable numerical schemes based on a two-step strategy involving a convective step followed by a relaxation step. We show the ability of the system to simulate vapor bubbles nucleation. (author)

  10. Generic Crystalline Disposal Reference Case

    Energy Technology Data Exchange (ETDEWEB)

    Painter, Scott Leroy [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chu, Shaoping [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Harp, Dylan Robert [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Perry, Frank Vinton [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Wang, Yifeng [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-02-20

    A generic reference case for disposal of spent nuclear fuel and high-level radioactive waste in crystalline rock is outlined. The generic cases are intended to support development of disposal system modeling capability by establishing relevant baseline conditions and parameters. Establishment of a generic reference case requires that the emplacement concept, waste inventory, waste form, waste package, backfill/buffer properties, EBS failure scenarios, host rock properties, and biosphere be specified. The focus in this report is on those elements that are unique to crystalline disposal, especially the geosphere representation. Three emplacement concepts are suggested for further analyses: a waste packages containing 4 PWR assemblies emplaced in boreholes in the floors of tunnels (KBS-3 concept), a 12-assembly waste package emplaced in tunnels, and a 32-assembly dual purpose canister emplaced in tunnels. In addition, three failure scenarios were suggested for future use: a nominal scenario involving corrosion of the waste package in the tunnel emplacement concepts, a manufacturing defect scenario applicable to the KBS-3 concept, and a disruptive glaciation scenario applicable to both emplacement concepts. The computational approaches required to analyze EBS failure and transport processes in a crystalline rock repository are similar to those of argillite/shale, with the most significant difference being that the EBS in a crystalline rock repository will likely experience highly heterogeneous flow rates, which should be represented in the model. The computational approaches required to analyze radionuclide transport in the natural system are very different because of the highly channelized nature of fracture flow. Computational workflows tailored to crystalline rock based on discrete transport pathways extracted from discrete fracture network models are recommended.

  11. Theoretical Model for the Performance of Liquid Ring Pump Based on the Actual Operating Cycle

    Directory of Open Access Journals (Sweden)

    Si Huang

    2017-01-01

    Full Text Available Liquid ring pump is widely applied in many industry fields due to the advantages of isothermal compression process, simple structure, and liquid-sealing. Based on the actual operating cycle of “suction-compression-discharge-expansion,” a universal theoretical model for performance of liquid ring pump was established in this study, to solve the problem that the theoretical models deviated from the actual performance in operating cycle. With the major geometric parameters and operating conditions of a liquid ring pump, the performance parameters such as the actual capacity for suction and discharge, shaft power, and global efficiency can be conveniently predicted by the proposed theoretical model, without the limitation of empiric range, performance data, or the detailed 3D geometry of pumps. The proposed theoretical model was verified by experimental performances of liquid ring pumps and could provide a feasible tool for the application of liquid ring pump.

  12. Measurements and modeling of quaternary (liquid + liquid) equilibria for mixtures of (methanol or ethanol + water + toluene + n-dodecane)

    International Nuclear Information System (INIS)

    Mohammad Doulabi, F.S.; Mohsen-Nia, M.; Modarress, H.

    2006-01-01

    The extraction of aromatic compound toluene from alkane, dodecane, by mixed solvents (water + methanol) (water + ethanol) and (methanol + ethanol) have been studied by (liquid + liquid) equilibrium (LLE) measurements at three temperatures (298.15, 303.15, and 313.15) K and ambient pressure. The compositions of liquid phases at equilibrium were determined by gas liquid chromatography. The experimental tie-line data for three quaternary mixtures of {(water + methanol) + toluene + dodecane}, {(water + ethanol) + toluene + dodecane}, and {(methanol + ethanol) + toluene + dodecane} are presented. The experimental quaternary LLE data have been satisfactorily correlated by using the UNIQUAC and NRTL activity coefficient models. The parameters of the models have been evaluated and presented. The tie-line data of the studied quaternary mixtures also were correlated using the Hand method. The partition coefficients and the selectivity factor of solvent are calculated and compared for the three mixed solvents. The comparisons indicate that the selectivity factor for mixed solvent (methanol + ethanol) is higher than the other two mixed solvents at the three studied temperatures. However, considering the temperature variations of partition coefficients of toluene in two liquid phases at equilibrium, an optimum temperature may be obtained for an efficient extraction of toluene from dodecane by the mixed solvents

  13. Application of mass-spring model in seismic analysis of liquid storage tank

    International Nuclear Information System (INIS)

    Liu Jiayi; Bai Xinran; Li Xiaoxuan

    2013-01-01

    There are many tanks for storing liquid in nuclear power plant. When seismic analysis is performed, swaying of liquid may change the mechanical parameters of those tanks, such as the center of mass and the moment of inertia, etc., so the load due to swaying of liquid can't be neglected. Mass-spring model is a simplified model to calculate the dynamic pressure of liquid in tank under earthquake, which is derived by the theory of Housner and given in the specification of seismic analysis of Safety-Related Nuclear Structures and Commentary-4-98 (ASCE-4-98 for short hereinafter). According to the theory of Housner and ASCE-4-98, the mass-spring 3-D FEM model for storage tank and liquid in it was established, by which the force of stored liquid acted on liquid storage tank in nuclear power plant under horizontal seismic load was calculated. The calculated frequency of liquid swaying and effect of liquid convection on storage tank were compared with those calculated by simplified formula. It is shown that the results of 3-D FEM model are reasonable and reliable. Further more, it is more direct and convenient compared with description in ASCE-4-98 when the mass-spring model is applied to 3-D FEM model for seismic analysis, from which the displacement and stress distributions of the plate-shell elements or the 3-D solid finite elements can be obtained directly from the seismic input model. (authors)

  14. Perturbation Theory versus Thermodynamic Integration. Beyond a Mean-Field Treatment of Pair Correlations in a Nematic Model Liquid Crystal.

    Science.gov (United States)

    Schoen, Martin; Haslam, Andrew J; Jackson, George

    2017-10-24

    The phase behavior and structure of a simple square-well bulk fluid with anisotropic interactions is described in detail. The orientation dependence of the intermolecular interactions allows for the formation of a nematic liquid-crystalline phase in addition to the more conventional isotropic gas and liquid phases. A version of classical density functional theory (DFT) is employed to determine the properties of the model, and comparisons are made with the corresponding data from Monte Carlo (MC) computer simulations in both the grand canonical and canonical ensembles, providing a benchmark to assess the adequacy of the DFT results. A novel element of the DFT approach is the assumption that the structure of the fluid is dominated by intermolecular interactions in the isotropic fluid. A so-called augmented modified mean-field (AMMF) approximation is employed accounting for the influence of anisotropic interactions. The AMMF approximation becomes exact in the limit of vanishing density. We discuss advantages and disadvantages of the AMMF approximation with respect to an accurate description of isotropic and nematic branches of the phase diagram, the degree of orientational order, and orientation-dependent pair correlations. The performance of the AMMF approximations is found to be good in comparison with the MC data; the AMMF approximation has clear advantages with respect to an accurate and more detailed description of the fluid structure. Possible strategies to improve the DFT are discussed.

  15. A theoretical model of a liquid metal ion source

    International Nuclear Information System (INIS)

    Kingham, D.R.; Swanson, L.W.

    1984-01-01

    A model of liquid metal ion source (LMIS) operation has been developed which gives a consistent picture of three different aspects of LMI sources: (i) the shape and size of the ion emitting region; (ii) the mechanism of ion formation; (iii) properties of the ion beam such as angular intensity and energy spread. It was found that the emitting region takes the shape of a jet-like protrusion on the end of a Taylor cone with ion emission from an area only a few tens of A across, in agreement with recent TEM pictures by Sudraud. This is consistent with ion formation predominantly by field evaporation. Calculated angular intensities and current-voltage characteristics based on our fluid dynamic jet-like protrusion model agree well with experiment. The formation of doubly charged ions is attributed to post-ionization of field evaporated singly charged ions and an apex field strength of about 2.0 V A -1 was calculated for a Ga source. The ion energy spread is mainly due to space charge effects, it is known to be reduced for doubly charged ions in agreement with this post-ionization mechanism. (author)

  16. The effect of peptides and ions interacting with an electrically neutral membrane interface on the structure and stability of lipid membranes in the liquid-crystalline phase and in the liquid-ordered phase

    Science.gov (United States)

    Sano, Ryoko; Masum, Shah Md; Tanaka, Tomoki; Yamashita, Yuko; Levadny, Victor; Yamazaki, Masahito

    2005-08-01

    We investigated the effects of a de novo designed peptide, WLFLLKKK (peptide-1) and La3+, which can bind with the electrically neutral lipid membrane interface, on the stability of the phosphatidylcholine (PC) membrane in the Lα phase and that of the liquid-ordered (lo) phase membranes. The results of spacing of the multilamellar vesicle and shape changes of the giant unilamellar vesicle (GUV) indicate that the peptide-1 can be partitioned into the membrane interface in the Lα phase but not into that in the lo phase. La3+ induced shape changes of GUVs of the lo phase membrane, which are the same as those of GUVs in the Lα phase. This indicates that the binding of La3+ induced an increase in the lateral compression pressure of the membrane, which decreased the surface area of the membrane in the lo phase. The difference of the membrane interface between the Lα phase and the lo phase is discussed.

  17. Measurement and modelling of liquidity risk under the Basel III rules

    OpenAIRE

    Turkuner, Ercan

    2016-01-01

    In compliance with Basel III rules this study aims to create a model capable of generating a balance sheet. In the light of several hypotheses and general data about Turkish Banking System the model generates a balance sheet and, hence Basel III liquidity ratios could be set their threshold values. Besides, with the sensitivity analysis possible impacts of balance sheet structure on the Liquidity Coverage Ratio which promotes the short-term resilience of the liquidity risk profiles of banks h...

  18. Thermodynamic modeling of ternary and quaternary (liquid + liquid) systems containing water, FeCl3, HCl and diisopropyl ether

    NARCIS (Netherlands)

    Milosevic, M.; Hendriks, I.; Smits, R.E.R.; Schuur, B.; Haan, de A.B.

    2013-01-01

    Liquid–liquid extraction using ethers as solvents is a potentially energy saving alternative for the concentration of aqueous ferric chloride solutions. Adequate thermodynamic models that describe the behavior of the resulting quaternary systems (FeCl3, ether, acid and water) are not available in

  19. Effect of expanded graphite and PEI-co-Silicon Rubber on the thermo mechanical, morphological as well as rheological properties of in situ composites based on poly (ether imide) and liquid crystalline polymer

    Energy Technology Data Exchange (ETDEWEB)

    Hatui, Goutam, E-mail: hatui.goutam@gmail.com; Malas, Asish, E-mail: malasasish@gmail.com; Bhattacharya, Pallab; Dhibar, Saptarshi, E-mail: saptaaus2007@gmail.com; Kundu, Mrinal Kanti, E-mail: kanti.mrinal19@gmail.com; Kumar Das, Chapal, E-mail: chapal12@yahoo.co.in

    2015-01-15

    Highlights: • PEI/LCP/ PEI-co-Silicon Rubber/EG and PEI/LCP/MWCNT nano composites are prepared by melt blending method. • The dispersions of acid modified expanded graphite were improved in presence of PEI-co-Silicon Rubber. • Thermal stability was found to be highest for PLGC composite. • Storage modulus and Young’s modulus showed an upward trend with incorporation of only EG and EG in presence of PEI-co-Silicon Rubber. • Among the nano composites PLGC has highest viscosity. - Abstract: Nanocomposites of polyether imide (PEI) and liquid crystalline polymer (LCP) with either MWCNT, Expanded Graphite (EG) or in combination of both EG and PEI-co-Silicon Rubber were prepared by melt blending process. The compatibility between the polymeric phases (PEI and LCP) was observed to be increased by the addition of PEI-co-Silicon Rubber while the only MWCNT added system (PLC) resulted in smaller LCP droplets. A continuous morphology was produced in presence of both PEI-co-Silicon Rubber and EG both added system (PLGR). This was due to the compatibilizing effect of PEI-co-Silicon Rubber. FTIR analysis revealed interaction between PEI and LCP in presence of PEI-co-Silicon Rubber. Remarkable increment of storage modulus was observed with the addition of EG and PEI-co-Silicon Rubber. Transmission Electron Microscope (TEM) analysis showed better dispersion of multiple graphene layers of EG in presence of PEI-co-Silicon Rubber compatibilized system. Tensile and Young’s modulus both were highest for EG/ PEI-co-Silicon Rubber added system. This is due to flexible compatibilizing effect of PEI-co-Silicon Rubber which delayed the detachment of LCP domain from the PEI matrix and thus detains the fracture.

  20. Effect of expanded graphite and PEI-co-Silicon Rubber on the thermo mechanical, morphological as well as rheological properties of in situ composites based on poly (ether imide) and liquid crystalline polymer

    International Nuclear Information System (INIS)

    Hatui, Goutam; Malas, Asish; Bhattacharya, Pallab; Dhibar, Saptarshi; Kundu, Mrinal Kanti; Kumar Das, Chapal

    2015-01-01

    Highlights: • PEI/LCP/ PEI-co-Silicon Rubber/EG and PEI/LCP/MWCNT nano composites are prepared by melt blending method. • The dispersions of acid modified expanded graphite were improved in presence of PEI-co-Silicon Rubber. • Thermal stability was found to be highest for PLGC composite. • Storage modulus and Young’s modulus showed an upward trend with incorporation of only EG and EG in presence of PEI-co-Silicon Rubber. • Among the nano composites PLGC has highest viscosity. - Abstract: Nanocomposites of polyether imide (PEI) and liquid crystalline polymer (LCP) with either MWCNT, Expanded Graphite (EG) or in combination of both EG and PEI-co-Silicon Rubber were prepared by melt blending process. The compatibility between the polymeric phases (PEI and LCP) was observed to be increased by the addition of PEI-co-Silicon Rubber while the only MWCNT added system (PLC) resulted in smaller LCP droplets. A continuous morphology was produced in presence of both PEI-co-Silicon Rubber and EG both added system (PLGR). This was due to the compatibilizing effect of PEI-co-Silicon Rubber. FTIR analysis revealed interaction between PEI and LCP in presence of PEI-co-Silicon Rubber. Remarkable increment of storage modulus was observed with the addition of EG and PEI-co-Silicon Rubber. Transmission Electron Microscope (TEM) analysis showed better dispersion of multiple graphene layers of EG in presence of PEI-co-Silicon Rubber compatibilized system. Tensile and Young’s modulus both were highest for EG/ PEI-co-Silicon Rubber added system. This is due to flexible compatibilizing effect of PEI-co-Silicon Rubber which delayed the detachment of LCP domain from the PEI matrix and thus detains the fracture

  1. Densities and isothermal compressibilities of ionic liquids - Modelling and application

    DEFF Research Database (Denmark)

    Abildskov, Jens; Ellegaard, Martin Dela; O’Connell, J.P.

    2010-01-01

    Two corresponding-states forms have been developed for direct correlation function integrals in liquids to represent pressure effects on the volume of ionic liquids over wide ranges of temperature and pressure. The correlations can be analytically integrated from a chosen reference density to pro...

  2. Screening model for nanowire surface-charge sensors in liquid

    DEFF Research Database (Denmark)

    Sørensen, Martin Hedegård; Mortensen, Asger; Brandbyge, Mads

    2007-01-01

    The conductance change of nanowire field-effect transistors is considered a highly sensitive probe for surface charge. However, Debye screening of relevant physiological liquid environments challenge device performance due to competing screening from the ionic liquid and nanowire charge carriers....

  3. Coordinated HArd Sphere Model (CHASM): A Simplified Model for Silicate and Oxide Liquids at Mantle Conditions

    Science.gov (United States)

    Wolf, A. S.; Asimow, P. D.; Stevenson, D. J.

    2013-12-01

    Recent first-principles theoretical calculations (Stixrude 2009) and experimental shock-wave investigations (Mosenfelder 2009) indicate that melting perovskite requires significantly less energy than previously thought, supporting the idea of a deep-mantle magma ocean early in Earth's history. The modern-day solid Earth is thus likely the result of crystallization from an early predominantly molten state, a process that is primarily controlled by the poorly understood behavior of silicate melts at extreme pressures and temperatures. Probing liquid thermodynamics at mantle conditions is difficult for both theory and experiment, and further challenges are posed by the large relevant compositional space including at least MgO, SiO2, and FeO. First-principles molecular dynamics has been used with great success to determine the high P-T properties of a small set of fixed composition silicate-oxide liquids including MgO (Karki 2006), SiO2 (Karki 2007), Mg2SiO4 (de Koker 2008), MgSiO3 (Stixrude 2005), and Fe2SiO4 (Ramo 2012). While extremely powerful, this approach has limitations including high computational cost, lower bounds on temperature due to relaxation constraints, as well as restrictions to length scales and time scales that are many orders of magnitude smaller than those relevant to the Earth or experimental methods. As a compliment to accurate first-principles calculations, we have developed the Coordinated HArd Sphere Model (CHASM). We extend the standard hard sphere mixture model, recently applied to silicate liquids by Jing (2011), by accounting for the range of oxygen coordination states available to liquid cations. Utilizing approximate analytic expressions for the hard sphere model, the method can predict complex liquid structure and thermodynamics while remaining computationally efficient. Requiring only minutes on standard desktop computers rather than months on supercomputers, the CHASM approach is well-suited to providing an approximate thermodynamic

  4. Capital Regulation, Liquidity Requirements and Taxation in a Dynamic Model of Banking

    NARCIS (Netherlands)

    Di Nicolo, G.; Gamba, A.; Lucchetta, M.

    2011-01-01

    This paper formulates a dynamic model of a bank exposed to both credit and liquidity risk, which can resolve financial distress in three costly forms: fire sales, bond issuance and equity issuance. We use the model to analyze the impact of capital regulation, liquidity requirements and taxation on

  5. Capital Regulation, Liquidity Requirements and Taxation in a Dynamic Model of Banking

    NARCIS (Netherlands)

    Di Nicolo, G.; Gamba, A.; Lucchetta, M.

    2011-01-01

    This paper formulates a dynamic model of a bank exposed to both credit and liquidity risk, which can resolve financial distress in three costly forms: fire sales, bond issuance ad equity issuance. We use the model to analyze the impact of capital regulation, liquidity requirements and taxation on

  6. Molecular Engineering of Liquid Crystalline Polymers

    Science.gov (United States)

    1992-03-27

    Szasz , N. Sheppard and D. H. Rank, J. Chem. Phys., 1948, 16..704 119. P. B. Woller and E. W. Garbisch, Jr., J. Am. Chem. Soc., 1972, 94, 53 10 120. A. L...schematic representation of a sanidic (from Greek for boardlike) mesophase.202 Figure 15. a) Layer spacing d calculated according to Bragg’s law

  7. The effect of peptides and ions interacting with an electrically neutral membrane interface on the structure and stability of lipid membranes in the liquid-crystalline phase and in the liquid-ordered phase

    Energy Technology Data Exchange (ETDEWEB)

    Sano, Ryoko [Department of Physics, Faculty of Science, Shizuoka University, Shizuoka, 422-8529 (Japan); Masum, Shah Md [Material Science, Graduate School of Science and Engineering, Shizuoka University, 422-8529 (Japan); Tanaka, Tomoki [Material Science, Graduate School of Science and Engineering, Shizuoka University, 422-8529 (Japan); Yamashita, Yuko [Department of Physics, Faculty of Science, Shizuoka University, Shizuoka, 422-8529 (Japan); Levadny, Victor [Department of Physics, Faculty of Science, Shizuoka University, Shizuoka, 422-8529 (Japan); Scientific Council for Cybernetics, Russian Academy of Sciences, Vavilov street 34, 333117, Moscow (Russian Federation); Yamazaki, Masahito [Department of Physics, Faculty of Science, Shizuoka University, Shizuoka, 422-8529 (Japan); Material Science, Graduate School of Science and Engineering, Shizuoka University, 422-8529 (Japan)

    2005-08-10

    We investigated the effects of a de novo designed peptide, WLFLLKKK (peptide-1) and La{sup 3+}, which can bind with the electrically neutral lipid membrane interface, on the stability of the phosphatidylcholine (PC) membrane in the L{sub {alpha}} phase and that of the liquid-ordered (lo) phase membranes. The results of spacing of the multilamellar vesicle and shape changes of the giant unilamellar vesicle (GUV) indicate that the peptide-1 can be partitioned into the membrane interface in the L{sub {alpha}} phase but not into that in the lo phase. La{sup 3+} induced shape changes of GUVs of the lo phase membrane, which are the same as those of GUVs in the L{sub {alpha}} phase. This indicates that the binding of La{sup 3+} induced an increase in the lateral compression pressure of the membrane, which decreased the surface area of the membrane in the lo phase. The difference of the membrane interface between the L{sub {alpha}} phase and the lo phase is discussed.

  8. The effect of peptides and ions interacting with an electrically neutral membrane interface on the structure and stability of lipid membranes in the liquid-crystalline phase and in the liquid-ordered phase

    International Nuclear Information System (INIS)

    Sano, Ryoko; Masum, Shah Md; Tanaka, Tomoki; Yamashita, Yuko; Levadny, Victor; Yamazaki, Masahito

    2005-01-01

    We investigated the effects of a de novo designed peptide, WLFLLKKK (peptide-1) and La 3+ , which can bind with the electrically neutral lipid membrane interface, on the stability of the phosphatidylcholine (PC) membrane in the L α phase and that of the liquid-ordered (lo) phase membranes. The results of spacing of the multilamellar vesicle and shape changes of the giant unilamellar vesicle (GUV) indicate that the peptide-1 can be partitioned into the membrane interface in the L α phase but not into that in the lo phase. La 3+ induced shape changes of GUVs of the lo phase membrane, which are the same as those of GUVs in the L α phase. This indicates that the binding of La 3+ induced an increase in the lateral compression pressure of the membrane, which decreased the surface area of the membrane in the lo phase. The difference of the membrane interface between the L α phase and the lo phase is discussed

  9. Electronic changes induced by μ+ in PrIn3: Muon-spin-rotation observation and crystalline-electric-field model calculation

    International Nuclear Information System (INIS)

    Tashma, T.; Amato, A.; Grayevsky, A.; Gygax, F.N.; Pinkpank, M.; Schenck, A.; Kaplan, N.

    1997-01-01

    Muon spin rotation in a single crystal of PrIn 3 reveals a significant influence of the implanted μ + on the local susceptibility χ 1 of the neighboring Pr +3 ions below ∼60K. It is found that χ 1 differs from χ bulk both in magnitude and in symmetry. All of the changes are accounted for by a model calculation based on crystalline-electric-field theory. The extent of the μ + -induced magnetic changes in the present system of PrIn 3 is rather modest compared to previously reported induced changes in PrNi 5 . However, the model-derived electronic-structure changes around the μ + in PrIn 3 appear remarkably similar to those in PrNi 5 , as is to be expected if the driving perturbation in both systems is primarily Coulombic in nature. copyright 1997 The American Physical Society

  10. Predictive model for ionic liquid extraction solvents for rare earth elements

    International Nuclear Information System (INIS)

    Grabda, Mariusz; Oleszek, Sylwia; Panigrahi, Mrutyunjay; Kozak, Dmytro; Shibata, Etsuro; Nakamura, Takashi; Eckert, Franck

    2015-01-01

    The purpose of our study was to select the most effective ionic liquid extraction solvents for dysprosium (III) fluoride using a theoretical approach. Conductor-like Screening Model for Real Solvents (COSMO-RS), based on quantum chemistry and the statistical thermodynamics of predefined DyF 3 -ionic liquid systems, was applied to reach the target. Chemical potentials of the salt were predicted in 4,400 different ionic liquids. On the base of these predictions set of ionic liquids’ ions, manifesting significant decrease of the chemical potentials, were selected. Considering the calculated physicochemical properties (hydrophobicity, viscosity) of the ionic liquids containing these specific ions, the most effective extraction solvents for liquid-liquid extraction of DyF 3 were proposed. The obtained results indicate that the COSMO-RS approach can be applied to quickly screen the affinity of any rare earth element for a large number of ionic liquid systems, before extensive experimental tests

  11. A quasimechanism of melt acceleration in the thermal decomposition of crystalline organic solids

    Energy Technology Data Exchange (ETDEWEB)

    Henson, Bryan F [Los Alamos National Laboratory

    2009-01-01

    It has been know for half a century that many crystalline organic solids undergo an acceleration in the rate of thermal decomposition as the melting temperature is approached. This acceleration terminates at the melting point, exhibiting an Arrhenius-like temperature dependence in the faster decomposition rate from the liquid phase. This observation has been modeled previously using various premelting behaviors based on e.g. freezing point depression induced by decomposition products or solvent impurities. These models do not, however, indicate a mechanism for liquid formation and acceleration which is an inherent function of the bulk thermodynamics of the molecule. Here we show that such an inherent thermodynamic mechanism for liquid formation exists in the form of the so-called quasi-liquid layer at the solid surface. We explore a kinetic mechanism which describes the acceleration of rate and is a function of the free energies of sublimation and vaporization. We construct a differential rate law from these thermodynamic free energies and a normalized progress variable. We further construct a reduced variable formulation of the model which is a simple function of the metastable liquid activity below the melting point, and show that it is applicable to the observed melt acceleration in several common organic crystalline solids. A component of the differential rate law, zero order in the progress variable, is shown to be proportional to the thickness of the quasiliquid layer predicted by a recent thermodynamic theory for this phenomenon. This work therefore serves not only to provide new insight into thermal decomposition in a broad class or organic crystalline solids, but also further validates the underlying thermodynamic nature of the phenomenon of liquid formation on the molecular surface at temperatures below the melting point.

  12. Hard sphere-like glass transition in eye lens α-crystallin solutions.

    Science.gov (United States)

    Foffi, Giuseppe; Savin, Gabriela; Bucciarelli, Saskia; Dorsaz, Nicolas; Thurston, George M; Stradner, Anna; Schurtenberger, Peter

    2014-11-25

    We study the equilibrium liquid structure and dynamics of dilute and concentrated bovine eye lens α-crystallin solutions, using small-angle X-ray scattering, static and dynamic light scattering, viscometry, molecular dynamics simulations, and mode-coupling theory. We find that a polydisperse Percus-Yevick hard-sphere liquid-structure model accurately reproduces both static light scattering data and small-angle X-ray scattering liquid structure data from α-crystallin solutions over an extended range of protein concentrations up to 290 mg/mL or 49% vol fraction and up to ca. 330 mg/mL for static light scattering. The measured dynamic light scattering and viscosity properties are also consistent with those of hard-sphere colloids and show power laws characteristic of an approach toward a glass transition at α-crystallin volume fractions near 58%. Dynamic light scattering at a volume fraction beyond the glass transition indicates formation of an arrested state. We further perform event-driven molecular dynamics simulations of polydisperse hard-sphere systems and use mode-coupling theory to compare the measured dynamic power laws with those of hard-sphere models. The static and dynamic data, simulations, and analysis show that aqueous eye lens α-crystallin solutions exhibit a glass transition at high concentrations that is similar to those found in hard-sphere colloidal systems. The α-crystallin glass transition could have implications for the molecular basis of presbyopia and the kinetics of molecular change during cataractogenesis.

  13. Crystalline color superconductivity

    International Nuclear Information System (INIS)

    Alford, Mark; Bowers, Jeffrey A.; Rajagopal, Krishna

    2001-01-01

    In any context in which color superconductivity arises in nature, it is likely to involve pairing between species of quarks with differing chemical potentials. For suitable values of the differences between chemical potentials, Cooper pairs with nonzero total momentum are favored, as was first realized by Larkin, Ovchinnikov, Fulde, and Ferrell (LOFF). Condensates of this sort spontaneously break translational and rotational invariance, leading to gaps which vary periodically in a crystalline pattern. Unlike the original LOFF state, these crystalline quark matter condensates include both spin-zero and spin-one Cooper pairs. We explore the range of parameters for which crystalline color superconductivity arises in the QCD phase diagram. If in some shell within the quark matter core of a neutron star (or within a strange quark star) the quark number densities are such that crystalline color superconductivity arises, rotational vortices may be pinned in this shell, making it a locus for glitch phenomena

  14. Numerical modelling and experimental study of liquid evaporation during gel formation

    Science.gov (United States)

    Pokusaev, B. G.; Khramtsov, D. P.

    2017-11-01

    Gels are promising materials in biotechnology and medicine as a medium for storing cells for bioprinting applications. Gel is a two-phase system consisting of solid medium and liquid phase. Understanding of a gel structure evolution and gel aging during liquid evaporation is a crucial step in developing new additive bioprinting technologies. A numerical and experimental study of liquid evaporation was performed. In experimental study an evaporation process of an agarose gel layer located on Petri dish was observed and mass difference was detected using electronic scales. Numerical model was based on a smoothed particle hydrodynamics method. Gel in a model was represented as a solid-liquid system and liquid evaporation was modelled due to capillary forces and heat transfer. Comparison of experimental data and numerical results demonstrated that model can adequately represent evaporation process in agarose gel.

  15. Alternative Liquid Fuels Simulation Model (AltSim).

    Energy Technology Data Exchange (ETDEWEB)

    Williams, Ryan; Baker, Arnold Barry; Drennen, Thomas E.

    2009-12-01

    The Alternative Liquid Fuels Simulation Model (AltSim) is a high-level dynamic simulation model which calculates and compares the production and end use costs, greenhouse gas emissions, and energy balances of several alternative liquid transportation fuels. These fuels include: corn ethanol, cellulosic ethanol from various feedstocks (switchgrass, corn stover, forest residue, and farmed trees), biodiesel, and diesels derived from natural gas (gas to liquid, or GTL), coal (coal to liquid, or CTL), and coal with biomass (CBTL). AltSim allows for comprehensive sensitivity analyses on capital costs, operation and maintenance costs, renewable and fossil fuel feedstock costs, feedstock conversion ratio, financial assumptions, tax credits, CO{sub 2} taxes, and plant capacity factor. This paper summarizes the structure and methodology of AltSim, presents results, and provides a detailed sensitivity analysis. The Energy Independence and Security Act (EISA) of 2007 sets a goal for the increased use of biofuels in the U.S., ultimately reaching 36 billion gallons by 2022. AltSim's base case assumes EPA projected feedstock costs in 2022 (EPA, 2009). For the base case assumptions, AltSim estimates per gallon production costs for the five ethanol feedstocks (corn, switchgrass, corn stover, forest residue, and farmed trees) of $1.86, $2.32, $2.45, $1.52, and $1.91, respectively. The projected production cost of biodiesel is $1.81/gallon. The estimates for CTL without biomass range from $1.36 to $2.22. With biomass, the estimated costs increase, ranging from $2.19 per gallon for the CTL option with 8% biomass to $2.79 per gallon for the CTL option with 30% biomass and carbon capture and sequestration. AltSim compares the greenhouse gas emissions (GHG) associated with both the production and consumption of the various fuels. EISA allows fuels emitting 20% less greenhouse gases (GHG) than conventional gasoline and diesels to qualify as renewable fuels. This allows several of the

  16. Raman spectroscopy, ab-initio model calculations, and conformational, equilibria in ionic liquids

    OpenAIRE

    Berg, Rolf W.

    2009-01-01

    A review of the recent developments in the study and understanding of room temperature ionic liquids are given. An intimate picture of how and why these liquids are not crystals at ambient conditions is attempted, based on evidence from crystallographical results combined with vibrational spectroscopy and ab-initio molecular orbital calculations. A discussion is given, based mainly on some recent FT- Raman spectroscopic results on the model ionic liquid system of 1-butyl-3-methyl-imidazolium ...

  17. Raman Spectroscopy and Ab-Initio Model Calculations on Ionic Liquids:Invited Review

    OpenAIRE

    Berg, Rolf W.

    2007-01-01

    A review of the recent developments in the study and understanding of room temperature ionic liquids are given. An intimate picture of how and why these liquids are not crystals at ambient conditions is attempted, based on evidence from crystallographical results combined with vibrational spectroscopy and ab-initio molecular orbital calculations. A discussion is given, based mainly on some recent FT-Raman spectroscopic results on the model ionic liquid system of 1-butyl-3-methylimidazolium ([...

  18. Effect of temperature on the (liquid + liquid) equilibrium for aqueous solution of nonionic surfactant and salt: Experimental and modeling

    Energy Technology Data Exchange (ETDEWEB)

    Foroutan, Masumeh [Physical Chemistry Department, School of Chemistry, College of Science, University of Tehran, 14155-6455 Enghelab Avenue, Tehran (Iran, Islamic Republic of)], E-mail: foroutan@khayam.ut.ac.ir; Heidari, Nosrat; Mohammadlou, Maryam [Chemistry Department, Faculty of Science, Uremia University, Uremia (Iran, Islamic Republic of); Sojahrood, Amin Jafari [Physics Department, Faculty of Science, Uremia University, Uremia (Iran, Islamic Republic of)

    2008-07-15

    The effect of temperature on the (liquid + liquid) equilibrium of the aqueous solution of surfactant polyoxyethylene cetylether (with abbreviation name Brij 58) and diammonium hydrogen phosphate has been investigated at T = (303.15, 313.15, 323.15, and 333.15) K. The Flory-Huggins equation with two electrostatic terms (Debye-Huckle and Pitzer-Debye-Huckle equations) was used to correlate the phase behavior of this system. Good agreement has been found between experimental and calculated data from both models. The results indicated that the enlargement of the two-phase region upon increasing the temperature. Additionally temperature dependency of the parameters of the Flory-Huggins model has been calculated.

  19. Extensive Evaluation of the Conductor-like Screening Model for Real Solvents Method in Predicting Liquid-Liquid Equilibria in Ternary Systems of Ionic Liquids with Molecular Compounds.

    Science.gov (United States)

    Paduszyński, Kamil

    2018-04-12

    A conductor-like screening model for real solvents (COSMO-RS) is nowadays one of the most popular and commonly applied tools for the estimation of thermodynamic properties of complex fluids. The goal of this work is to provide a comprehensive review and analysis of the performance of this approach in calculating liquid-liquid equilibrium (LLE) phase diagrams in ternary systems composed of ionic liquid and two molecular compounds belonging to diverse families of chemicals (alkanes, aromatics, S/N-compounds, alcohols, ketones, ethers, carboxylic acid, esters, and water). The predictions are presented for extensive experimental database, including 930 LLE data sets and more than 9000 data points (LLE tie lines) reported for 779 unique ternary mixtures. An impact of the type of molecular binary subsystem on the accuracy of predictions is demonstrated and discussed on the basis of representative examples. The model's capability of capturing qualitative trends in the LLE distribution ratio and selectivity is also checked for a number of structural effects. Comparative analysis of two levels of quantum chemical theory (BP-TZVP-COSMO vs BP-TZVPD-FINE) for the input molecular data for COSMO-RS is presented. Finally, some general recommendations for the applicability of the model are indicated based on the analysis of the global performance as well as on the results obtained for systems relevant from the point of view of important separation problems.

  20. Thermodynamic modeling of liquid–liquid phase change solvents for CO2 capture

    DEFF Research Database (Denmark)

    Waseem Arshad, Muhammad; von Solms, Nicolas; Thomsen, Kaj

    2016-01-01

    A thermodynamic model based on Extended UNIQUAC framework has been developed in this work for the de-mixing liquid–liquid phase change solvents, DEEA (2-(diethylamino)ethanol) and MAPA (3-(methylamino)propylamine). Parameter estimation was performed for two ternary systems, H2O-DEEA-CO2 and H2O......-MAPA-CO2, and a quaternary system, H2O-DEEA-MAPA-CO2 (phase change system), by using different types of experimental data (equilibrium and thermal) consisting of pure amine vapor pressure, vapor-liquid equilibrium, solid-liquid equilibrium, liquid–liquid equilibrium, excess enthalpy, and heat of absorption...

  1. The Application of Asymmetric Liquidity Risk Measure in Modelling the Risk of Investment

    Directory of Open Access Journals (Sweden)

    Garsztka Przemysław

    2015-06-01

    Full Text Available The article analyses the relationship between investment risk (as measured by the variance of returns or standard deviation of returns and liquidity risk. The paper presents a method for calculating a new measure of liquidity risk, based on the characteristic line. In addition, it is checked what is the impact of liquidity risk to the volatility of daily returns. To describe this relationship dynamic econometric models were used. It was found that there was an econometric relationship between the proposed measure liquidity risk and the variance of returns.

  2. Modeling of irradiated graphite {sup 14}C transfer through engineered barriers of a generic geological repository in crystalline rocks

    Energy Technology Data Exchange (ETDEWEB)

    Poskas, Povilas; Grigaliuniene, Dalia, E-mail: Dalia.Grigaliuniene@lei.lt; Narkuniene, Asta; Kilda, Raimondas; Justinavicius, Darius

    2016-11-01

    There are two RBMK-1500 type graphite moderated reactors at the Ignalina nuclear power plant in Lithuania, and they are under decommissioning now. The graphite cannot be disposed of in a near surface repository, because of large amounts of {sup 14}C. Therefore, disposal of the graphite in a geological repository is a reasonable solution. This study presents evaluation of the {sup 14}C transfer by the groundwater pathway into the geosphere from the irradiated graphite in a generic geological repository in crystalline rocks and demonstration of the role of the different components of the engineered barrier system by performing local sensitivity analysis. The speciation of the released {sup 14}C into organic and inorganic compounds as well as the most recent information on {sup 14}C source term was taken into account. Two alternatives were considered in the analysis: disposal of graphite in containers with encapsulant and without it. It was evaluated that the maximal fractional flux of inorganic {sup 14}C into the geosphere can vary from 10{sup −} {sup 11} y{sup −} {sup 1} (for non-encapsulated graphite) to 10{sup −} {sup 12} y{sup −} {sup 1} (for encapsulated graphite) while of organic {sup 14}C it was about 10{sup −} {sup 3} y{sup −} {sup 1} of its inventory. Such difference demonstrates that investigations on the {sup 14}C inventory and chemical form in which it is released are especially important. The parameter with the highest influence on the maximal flux into the geosphere for inorganic {sup 14}C transfer was the sorption coefficient in the backfill and for organic {sup 14}C transfer – the backfill hydraulic conductivity. - Highlights: • Graphite moderated nuclear reactors are being decommissioned. • We studied interaction of disposed material with surrounding environment. • Specifically {sup 14}C transfer through engineered barriers of a geological repository. • Organic {sup 14}C flux to geosphere is considerably higher than inorganic

  3. Modelling dynamic liquid-gas systems: Extensions to the volume-of-fluid solver

    CSIR Research Space (South Africa)

    Heyns, Johan A

    2013-06-01

    Full Text Available This study presents the extension of the volume-of-fluid solver, interFoam, for improved accuracy and efficiency when modelling dynamic liquid-gas systems. Examples of these include the transportation of liquids, such as in the case of fuel carried...

  4. Densities of Pure Ionic Liquids and Mixtures: Modeling and Data Analysis

    DEFF Research Database (Denmark)

    Abildskov, Jens; O’Connell, John P.

    2015-01-01

    Our two-parameter corresponding states model for liquid densities and compressibilities has been extended to more pure ionic liquids and to their mixtures with one or two solvents. A total of 19 new group contributions (5 new cations and 14 new anions) have been obtained for predicting pressure...

  5. Solid foam packings for multiphase reactors: Modelling of liquid holdup and mass transfer

    NARCIS (Netherlands)

    Stemmet, C.P.; Schaaf, van der J.; Kuster, B.F.M.; Schouten, J.C.

    2006-01-01

    In this paper, experimental and modeling results are presented of the liquid holdup and gas–liquid mass transfer characteristics of solid foam packings. Experiments were done in a semi-2D transparent bubble column with solid foam packings of aluminum in the range of 5–40 pores per inch (ppi). The

  6. A Comparison of Three Models to Predict Liquidity Flows between Banks Based on Daily Payments Transactions

    NARCIS (Netherlands)

    Triepels, Ron; Daniels, Hennie

    2016-01-01

    The analysis of payment data has become an important task for operators and overseers of financial market infrastructures. Payment data provide an accurate description of how banks manage their liquidity over time. In this paper we compare three models to predict future liquidity flows from payment

  7. A Comparison of Three Models to Predict Liquidity Flows between Banks Based on Daily Payments Transactions

    NARCIS (Netherlands)

    R.J.M.A. Triepels (Ron); H.A.M. Daniels (Hennie)

    2016-01-01

    textabstractThe analysis of payment data has become an important task for operators and overseers of financial market infrastructures. Payment data provide an accurate description of how banks manage their liquidity over time. In this paper we compare three models to predict future liquidity flows

  8. Local elastic expansion model for viscous-flow activation energies of glass-forming molecular liquids

    DEFF Research Database (Denmark)

    Dyre, Jeppe; Olsen, Niels Boye; Christensen, Tage Emil

    1996-01-01

    A model for the viscosity of glass-forming molecular liquids is proposed in which a "flow event" requires a local volume increase. The activation energy for a flow event is identified with the work done in shoving aside the surrounding liquid; this work is proportional to the high-frequency shear...

  9. Nanoscale modeling for ultrathin liquid films: Spreading and coupled layering

    Science.gov (United States)

    Phillips, David Michael

    liquid PFPE. The experimental analogue of replenishment is the one-dimensional spreading analysis. PFPEs with functional endgroups demonstrated coupled molecular layering and dewetting phenomena during the spreading analysis, while PFPEs with nonfunctional endgroups did not. All of the PFPE thin films spread via a diffusive process and had diffusion coefficients that depended on the local film thickness. A theoretical analysis is presented here for both the governing equation and the disjoining pressure driving force for the PFPE thin film spreading. For PFPEs with non-functional endgroups, a reasonable analysis is performed on the diffusion coefficient for two classes of film: submonolayer and multilayer. The diffusion coefficient of PFPEs with functional endgroups are qualitatively linked to the gradient of the film disjoining pressure. To augment this theory, both lattice-based and off-lattice Monte Carlo simulations are conducted for PFPE film models. The lattice-based model shows the existence of a critical functional endgroup interaction strength. It is also used to study the break-up of molecular layers for a spreading film via a fractal analysis. The off-lattice model is used to calculate the anisotropic pressure tensor for the model PFPE thin film and subsequently the film disjoining pressure. The model also qualitatively analyzes of the self diffusion in the film.

  10. Liquid-state physical chemistry fundamentals, modeling, and applications

    CERN Document Server

    de With, Gijsbertus

    2013-01-01

    For many processes and applications in science and technology a basic knowledge of liquids and solutions is a must. Gaining a better understanding of the behavior and properties of pure liquids and solutions will help to improve many processes and to advance research in many different areas. This book provides a comprehensive, self-contained and integrated survey of this topic and is a must-have for many chemists, chemical engineers and material scientists, ranging from newcomers in the field to more experienced researchers. The author offers a clear, well-structured didactic approach and provides an overview of the most important types of liquids and solutions. Special topics include chemical reactions, surfaces and phase transitions. Suitable both for introductory as well as intermediate level as more advanced parts are clearly marked. Includes also problems and solutions.

  11. Dissolution of crystalline ceramics

    International Nuclear Information System (INIS)

    White, W.B.

    1982-01-01

    The present program objectives are to lay out the fundamentals of crystalline waste form dissolution. Nuclear waste ceramics are polycrystalline. An assumption of the work is that to the first order, the release rate of a particular radionuclide is the surface-weighted sum of the release rates of the radionuclide from each crystalline form that contains it. In the second order, of course, there will be synergistic effects. There will be also grain boundary and other microstructural influences. As a first approximation, we have selected crystalline phases one at a time. The sequence of investigations and measurements is: (i) Identification of the actual chemical reactions of dissolution including identification of the solid reaction products if such occur. (ii) The rates of these reactions are then determined empirically to give what may be called macroscopic kinetics. (iii) Determination of the rate-controlling mechanisms. (iv) If the rate is controlled by surface reactions, the final step would be to determine the atomic kinetics, that is the specific atomic reactions that occur at the dissolving interface. Our concern with the crystalline forms are in two areas: The crystalline components of the reference ceramic waste form and related ceramics and the alumino-silicate phases that appear in some experimental waste forms and as waste-rock interaction products. Specific compounds are: (1) Reference Ceramic Phases (zirconolite, magnetoplumbite, spinel, Tc-bearing spinel and perovskite); (2) Aluminosilicate phases (nepheline, pollucite, CsAlSi 5 O 12 , Sr-feldspar). 5 figures, 1 table

  12. Predictive model for the heat capacity of ionic liquids using the mass connectivity index

    International Nuclear Information System (INIS)

    Valderrama, Jose O.; Martinez, Gwendolyn; Rojas, Roberto E.

    2011-01-01

    A simple and accurate model to predict the heat capacity of ionic liquids is presented. The proposed model considers variables readily available for ionic liquids and that have important effect on heat capacity, according to the literature information. Additionally a recently defined structural parameter known as mass connectivity index is incorporated into the model. A set of 602 heat capacity data for 146 ionic liquids have been used in the study. The results were compared with experimental data and with values reported by other available estimation methods. Results show that the new simple correlation gives low deviations and can be used with confidence in thermodynamic and engineering calculations.

  13. Predictive modeling studies for the ecotoxicity of ionic liquids towards the green algae Scenedesmus vacuolatus.

    Science.gov (United States)

    Das, Rudra Narayan; Roy, Kunal

    2014-06-01

    Hazardous potential of ionic liquids is becoming an issue of high concern with increasing application of these compounds in various industrial processes. Predictive toxicological modeling on ionic liquids provides a rational assessment strategy and aids in developing suitable guidance for designing novel analogues. The present study attempts to explore the chemical features of ionic liquids responsible for their ecotoxicity towards the green algae Scenedesmus vacuolatus by developing mathematical models using extended topochemical atom (ETA) indices along with other categories of chemical descriptors. The entire study has been conducted with reference to the OECD guidelines for QSAR model development using predictive classification and regression modeling strategies. The best models from both the analyses showed that ecotoxicity of ionic liquids can be decreased by reducing chain length of cationic substituents and increasing hydrogen bond donor feature in cations, and replacing bulky unsaturated anions with simple saturated moiety having less lipophilic heteroatoms. Copyright © 2013 Elsevier Ltd. All rights reserved.

  14. Thermodynamics of Crystalline States

    CERN Document Server

    Fujimoto, Minoru

    2010-01-01

    Thermodynamics is a well-established discipline of physics for properties of matter in thermal equilibrium surroundings. Applying to crystals, however, the laws encounter undefined properties of crystal lattices, which therefore need to be determined for a clear and well-defined description of crystalline states. Thermodynamics of Crystalline States explores the roles played by order variables and dynamic lattices in crystals in a wholly new way. This book is divided into three parts. The book begins by clarifying basic concepts for stable crystals. Next, binary phase transitions are discussed to study collective motion of order variables, as described mostly as classical phenomena. In the third part, the multi-electron system is discussed theoretically, as a quantum-mechanical example, for the superconducting state in metallic crystals. Throughout the book, the role played by the lattice is emphasized and examined in-depth. Thermodynamics of Crystalline States is an introductory treatise and textbook on meso...

  15. Modeling the gas-particle partitioning of secondary organic aerosol: the importance of liquid-liquid phase separation

    Directory of Open Access Journals (Sweden)

    A. Zuend

    2012-05-01

    Full Text Available The partitioning of semivolatile organic compounds between the gas phase and aerosol particles is an important source of secondary organic aerosol (SOA. Gas-particle partitioning of organic and inorganic species is influenced by the physical state and water content of aerosols, and therefore ambient relative humidity (RH, as well as temperature and organic loading levels. We introduce a novel combination of the thermodynamic models AIOMFAC (for liquid mixture non-ideality and EVAPORATION (for pure compound vapor pressures with oxidation product information from the Master Chemical Mechanism (MCM for the computation of gas-particle partitioning of organic compounds and water. The presence and impact of a liquid-liquid phase separation in the condensed phase is calculated as a function of variations in relative humidity, organic loading levels, and associated changes in aerosol composition. We show that a complex system of water, ammonium sulfate, and SOA from the ozonolysis of α-pinene exhibits liquid-liquid phase separation over a wide range of relative humidities (simulated from 30% to 99% RH. Since fully coupled phase separation and gas-particle partitioning calculations are computationally expensive, several simplified model approaches are tested with regard to computational costs and accuracy of predictions compared to the benchmark calculation. It is shown that forcing a liquid one-phase aerosol with or without consideration of non-ideal mixing bears the potential for vastly incorrect partitioning predictions. Assuming an ideal mixture leads to substantial overestimation of the particulate organic mass, by more than 100% at RH values of 80% and by more than 200% at RH values of 95%. Moreover, the simplified one-phase cases stress two key points for accurate gas-particle partitioning calculations: (1 non-ideality in the condensed phase needs to be considered and (2 liquid-liquid phase separation is a consequence of considerable deviations

  16. On asymptotic isotropy for a hydrodynamic model of liquid crystals

    Czech Academy of Sciences Publication Activity Database

    Dai, M.; Feireisl, Eduard; Rocca, E.; Schimperna, G.; Schonbek, M.E.

    2016-01-01

    Roč. 97, 3-4 (2016), s. 189-210 ISSN 0921-7134 Grant - others:European Research Council(XE) MATHEF(320078) Institutional support: RVO:67985840 Keywords : liquid crystal * Q-tensor description * long-time behavior Subject RIV: BA - General Mathematics Impact factor: 0.933, year: 2016 http://content.iospress.com/articles/asymptotic-analysis/asy1348

  17. On a hyperbolic system arising in liquid crystals modeling

    Czech Academy of Sciences Publication Activity Database

    Feireisl, Eduard; Rocca, E.; Schimperna, G.; Zarnescu, A.

    2018-01-01

    Roč. 15, č. 1 (2018), s. 15-35 ISSN 0219-8916 EU Projects: European Commission(XE) 320078 - MATHEF Institutional support: RVO:67985840 Keywords : dissipative solution * liquid crystal * weak-strong uniqueness Subject RIV: BA - General Mathematics OBOR OECD: Pure mathematics Impact factor: 0.940, year: 2016 https://www.worldscientific.com/doi/abs/10.1142/S0219891618500029

  18. A model for the generic alpha relaxation in viscous liquids

    DEFF Research Database (Denmark)

    Dyre, Jeppe

    2005-01-01

    Dielectric measurements on molecular liquids just above the glass transition indicate that alpha relaxation is characterized by a generic high-frequency loss varying as one over square root of frequency, whereas deviations from this come from one or more low-lying beta processes [Olsen et al., Phys...

  19. On asymptotic isotropy for a hydrodynamic model of liquid crystals

    Czech Academy of Sciences Publication Activity Database

    Dai, M.; Feireisl, Eduard; Rocca, E.; Schimperna, G.; Schonbek, M.E.

    2016-01-01

    Roč. 97, 3-4 (2016), s. 189-210 ISSN 0921-7134 Grant - others:European Research Council(XE) MATHEF(320078) Institutional support: RVO:67985840 Keywords : liquid crystal * Q-tensor description * long-time behavior Subject RIV: BA - General Mathematics Impact factor: 0.933, year: 2016 http://content.iospress.com/articles/asymptotic- analysis /asy1348

  20. Diffusion in Liquids : Equilibrium Molecular Simulations and Predictive Engineering Models

    NARCIS (Netherlands)

    Liu, X.

    2013-01-01

    The aim of this thesis is to study multicomponent diffusion in liquids using Molecular Dynamics (MD) simulations. Diffusion plays an important role in mass transport processes. In binary systems, mass transfer processes have been studied extensively using both experiments and molecular simulations.

  1. Liquid-state physical chemistry : fundamentals, modeling, and applications

    NARCIS (Netherlands)

    With, de G.

    2013-01-01

    This is the only comprehensive introduction to this central topic and thus a must-have for many chemists, chemical engineers and material scientists. The book describes the behavior of liquids and solutions and their simplest applications in a basic and self-contained way. The author has extensive

  2. Magneto-optic dynamics in a ferromagnetic nematic liquid crystal

    OpenAIRE

    Potisk, Tilen; Mertelj, Alenka; Sebastian, Nerea; Osterman, Natan; Lisjak, Darja; Brand, Helmut R.; Pleiner, Harald; Svenšek, Daniel

    2018-01-01

    We investigate dynamic magneto-optic effects in a ferromagnetic nematic liquid crystal experimentally and theoretically. Experimentally we measure the magnetization and the phase difference of the transmitted light when an external magnetic field is applied. As a model we study the coupled dynamics of the magnetization, M, and the director field, n, associated with the liquid crystalline orientational order. We demonstrate that the experimentally studied macroscopic dynamic behavior reveals t...

  3. Modeling and techno-economic analysis of shale-to-liquid and coal-to-liquid fuels processes

    International Nuclear Information System (INIS)

    Zhou, Huairong; Yang, Siyu; Xiao, Honghua; Yang, Qingchun; Qian, Yu; Gao, Li

    2016-01-01

    To alleviate the conflict between oil supply and demand, Chinese government has accelerated exploration and exploitation of alternative oil productions. STL (Shale-to-liquid) processes and CTL (coal-to-liquid) processes are promising choices to supply oil. However, few analyses have been made on their energy efficiency and economic performance. This paper conducts a detailed analysis of a STL process and a CTL process based on mathematical modeling and simulation. Analysis shows that low efficiency of the STL process is due to low oil yield of the Fushun-type retorting technology. For the CTL process, the utility system provides near to 34% energy consumption of the total. This is because that CTL technologies are in early development and no heat integration between units is implemented. Economic analysis reveals that the total capital investment of the CTL process is higher than that of the STL process. The production cost of the CTL process is right on the same level as that of the STL process. For better techno-economic performance, it is suggested to develop a new retorting technology of high oil yield for the STL process. The remaining retorting gas should be converted to hydrogen and then used for shale oil hydrogenation. For the CTL process, developing an appropriate heat network is an efficient way to apply heat integration. In addition, the CTL process is intended to be integrated with hydrogen rich gas to adjust H_2/CO for better resource utilization. - Highlights: • Aspen Plus software is used for modeling and simulation of a shale-to-liquid (STL) and a coal-to-liquid (CTL) processes. • Techno-economic analysis of STL and CTL processes is conducted. • Suggestions are given for improving energy efficiency and economic performance of STL and CTL processes.

  4. On Regularity Criteria for the Two-Dimensional Generalized Liquid Crystal Model

    Directory of Open Access Journals (Sweden)

    Yanan Wang

    2014-01-01

    Full Text Available We establish the regularity criteria for the two-dimensional generalized liquid crystal model. It turns out that the global existence results satisfy our regularity criteria naturally.

  5. Poissonian and binomial models in radionuclide metrology by liquid scintillation counting

    International Nuclear Information System (INIS)

    Grau Malonda, A.

    1990-01-01

    Binomial and Poissonian models developed for calculating the counting efficiency from a free parameter is analysed in this paper. This model have been applied to liquid scintillator counting systems with two or three photomultipliers. It is mathematically demostrated that both models are equivalent and that the counting efficiencies calculated either from one or the other model are identical. (Author)

  6. Modeling of vapor-liquid-solid equilibrium in gas - aqueous electrolyte systems

    DEFF Research Database (Denmark)

    Thomsen, Kaj; Rasmussen, Peter

    1999-01-01

    A thermodynamic model for the description of vapor-liquid-solid equilibria is introduced. This model is a combination of the extended UNIQUAC model for electrolytes and the Soave-Redlich-Kwong cubic equation of state. The model has been applied to aqueous systems containing ammonia and/or carbon ...

  7. Characterizing and modelling the excavation damaged zone (EDZ) in crystalline rock in the context of radioactive waste disposal

    International Nuclear Information System (INIS)

    Hudson, J.A.; Backstrom, A.; Rutqvist, J.; Jing, L.; Backers, T.; Chijimatsu, M.; Christiansson, R.; Feng, X.-T.; Kobayashi, A.; Koyama, T.; Lee, H.-S.; Neretnieks, I.; Pan, P.Z.; Rinne, M.; Shen, B.-T.

    2008-01-01

    This paper describes current knowledge about the nature of and potential for thermo-hydro-mechanical-chemical modelling of the Excavation Damaged Zone (EDZ) around the excavations for an underground radioactive waste repository. In the first part of the paper, the disturbances associated with excavation are explained, together with reviews of Workshops that have been held on the subject. In the second part of the paper, the results of a DECOVALEX research programme on modelling the EDZ are presented. Four research teams used four different models to simulate the complete stress-strain curve for Avro granite from the Swedish Aespoe Hard Rock Laboratory. Subsequent research extended the work to computer simulation of the evolution of the repository using a 'wall block model' and a 'near-field model'. This included assessing the evolution of stress, failure and permeability and time dependent effects during repository evolution. As discussed, all the computer models are well suited to sensitivity studies for evaluating the influence of their respective supporting parameters on the complete stress-strain curve for rock and for modelling the EDZ

  8. Characterising and modelling the excavation damaged zone (EDZ) in crystalline rock in the context of radioactive waste disposal

    Energy Technology Data Exchange (ETDEWEB)

    Hudson, J.A.; Backstrom, A.; Rutqvist, J.; Jing, L.; Backers, T.; Chijimatsu, M.; Christiansson, R.; Feng, X.-T.; Kobayashi, A.; Koyama, T.; Lee, H.-S.; Neretnieks, I.; Pan, P.Z.; Rinne, M.; Shen, B.-T.

    2008-10-01

    This paper describes current knowledge about the nature of and potential for thermo-hydro-mechanical-chemical modelling of the Excavation Damaged Zone (EDZ) around the excavations for an underground radioactive waste repository. In the first part of the paper, the disturbances associated with excavation are explained, together with reviews of Workshops that have been held on the subject. In the second part of the paper, the results of a DECOVALEX research programme on modelling the EDZ are presented. Four research teams used four different models to simulate the complete stress-strain curve for Avro granite from the Swedish Aespoe Hard Rock Laboratory. Subsequent research extended the work to computer simulation of the evolution of the repository using a 'wall block model' and a 'near-field model'. This included assessing the evolution of stress, failure and permeability and time dependent effects during repository evolution. As discussed, all the computer models are well suited to sensitivity studies for evaluating the influence of their respective supporting parameters on the complete stress-strain curve for rock and for modelling the EDZ.

  9. Oxidative desulfurization of dibenzothiophene from model oil using ionic liquids as extracting agent

    Science.gov (United States)

    Taha, Mohd F.; Atikah, N.; Chong, F. K.; Shaharun, Maizatul S.

    2012-09-01

    The oxidative desulfurization of dibenzothiophene (DBT) from model oil (in n-dodecane) was carried out using ionic liquid as the extractant and catalyst, and hydrogen peroxide (H2O2) in combination with acetic acid (CH3COOH) and sulphuric acid (H2SO4) as the oxidant. The ionic liquids used were 1-butyl-3-methylimidazolium octyl sulphate ([Bmim][OcSO4]) and 1-butyl-3-methylimidazolium acetate ([Bmim][Ac]). The effect of the amounts of H2O2 on oxidative desulphurization of model oil was first investigated without the usage of ionic liquids at room temperature. The results indicate that greater amount of H2O2 give higher desulfurization and the maximum desulfurization in this study, i.e. 34 %, was occurred when the molar ratio of H2O2 to sulfur was 5:1. With the usage of ionic liquid and the molar ratio of 5:1 (H2O2:sulfur), the efficiency of DBT removal from model oil was increased significantly in terms of percent removal and removal time. Ionic liquid of [Bmim][OcSO4] performed better than [Bmim][Ac] with 72 % DBT removal. When molar ratio of H2O2 to sulphur was 5:1, volume ratio of ionic liquid to model oil was 1:1 and mixing time was 60 min at room temperature. The results indicate the potential of ionic liquids as the extractant and catalyst for oxidative desulfurization of hydrocarbon fuels.

  10. Bond particle model for semiconductor melts and its application to liquid structure germanium

    International Nuclear Information System (INIS)

    Ferrante, A.; Tosi, M.P.

    1988-08-01

    A simple type of liquid state model is proposed to describe on a primitive level the melt of an elemental group IV semiconductor as a mixture of atoms and bond particles. The latter, on increase of a coupling strength parameter becomes increasingly localized between pairs of atoms up to local tetrahedral coordination of atoms by bond particles. Angular interatomic correlations are built into the model as bond particle localization grows, even though the bare interactions between the components of the liquid are formally described solely in terms of central pair potentials. The model is solved for liquid structure by standard integral equation techniques of liquid state theory and by Monte Carlo simulation, for values of the parameters which are appropriate to liquid germanium down to strongly supercooled states. The calculated liquid structure is compared with the results of diffraction experiments on liquid germanium near freezing and discussed in relation to diffraction data on amorphous germanium. The model suggests simple melting criteria for elemental and polar semiconductors, which are empirically verified. (author). 25 refs, 9 figs, 3 tabs

  11. Simplified modeling of liquid-liquid heat exchangers for use in control systems

    International Nuclear Information System (INIS)

    Laszczyk, Piotr

    2017-01-01

    For last decades various models of heat exchange processes have been developed to capture their specific dynamic nature. These models have different degrees of complexity depending on modeling assumptions and simplifications. Complexity of mathematical model can be very critical when the model is to be a basis for deriving the control law because it directly affects the complexity of mathematical transformations and complexity of final control algorithm. In this paper, the simplified cross convection model for wide class of heat exchangers is suggested. Apart from very few reports so far, the properties of this modeling approach have never been investigated in detail. The concept for this model is derived from the fundamental principle of energy conservation and combined with a simple dynamical approximation in the form of ordinary differential equations. Within this framework, the simplified tuning procedure of the proposed model is suggested and verified for plate and spiral tube heat exchangers based on experimental data. The dynamical properties and stability of the suggested model are addressed and sensitivity analysis is also presented. It is shown that such a modeling approach preserves high modeling accuracy at very low numerical complexity. The validation results show that the suggested modeling and tuning method is useful for practical applications.

  12. Absorbed dose modeled for a liquid circulating around a Co-60 irradiator

    International Nuclear Information System (INIS)

    Mangussi, J.

    2013-01-01

    A model for the distribution of the absorbed dose in a volume of liquid circulating into an active tank containing a Co-60 irradiator is presented. The absorbed dose, the stir process and the liquid recirculation into the active tank are modeled. The absorbed dose for different fractions of the volume is calculated. The necessary irradiation times for the achievement of the required absorbed dose are evaluated. (author)

  13. A novel numerical model to predict the morphological behavior of magnetic liquid marbles using coarse grained molecular dynamics concepts

    Science.gov (United States)

    Polwaththe-Gallage, Hasitha-Nayanajith; Sauret, Emilie; Nguyen, Nam-Trung; Saha, Suvash C.; Gu, YuanTong

    2018-01-01

    Liquid marbles are liquid droplets coated with superhydrophobic powders whose morphology is governed by the gravitational and surface tension forces. Small liquid marbles take spherical shapes, while larger liquid marbles exhibit puddle shapes due to the dominance of gravitational forces. Liquid marbles coated with hydrophobic magnetic powders respond to an external magnetic field. This unique feature of magnetic liquid marbles is very attractive for digital microfluidics and drug delivery systems. Several experimental studies have reported the behavior of the liquid marbles. However, the complete behavior of liquid marbles under various environmental conditions is yet to be understood. Modeling techniques can be used to predict the properties and the behavior of the liquid marbles effectively and efficiently. A robust liquid marble model will inspire new experiments and provide new insights. This paper presents a novel numerical modeling technique to predict the morphology of magnetic liquid marbles based on coarse grained molecular dynamics concepts. The proposed model is employed to predict the changes in height of a magnetic liquid marble against its width and compared with the experimental data. The model predictions agree well with the experimental findings. Subsequently, the relationship between the morphology of a liquid marble with the properties of the liquid is investigated. Furthermore, the developed model is capable of simulating the reversible process of opening and closing of the magnetic liquid marble under the action of a magnetic force. The scaling analysis shows that the model predictions are consistent with the scaling laws. Finally, the proposed model is used to assess the compressibility of the liquid marbles. The proposed modeling approach has the potential to be a powerful tool to predict the behavior of magnetic liquid marbles serving as bioreactors.

  14. A numerical method for eigenvalue problems in modeling liquid crystals

    Energy Technology Data Exchange (ETDEWEB)

    Baglama, J.; Farrell, P.A.; Reichel, L.; Ruttan, A. [Kent State Univ., OH (United States); Calvetti, D. [Stevens Inst. of Technology, Hoboken, NJ (United States)

    1996-12-31

    Equilibrium configurations of liquid crystals in finite containments are minimizers of the thermodynamic free energy of the system. It is important to be able to track the equilibrium configurations as the temperature of the liquid crystals decreases. The path of the minimal energy configuration at bifurcation points can be computed from the null space of a large sparse symmetric matrix. We describe a new variant of the implicitly restarted Lanczos method that is well suited for the computation of extreme eigenvalues of a large sparse symmetric matrix, and we use this method to determine the desired null space. Our implicitly restarted Lanczos method determines adoptively a polynomial filter by using Leja shifts, and does not require factorization of the matrix. The storage requirement of the method is small, and this makes it attractive to use for the present application.

  15. Thermodynamic Description of Liquid-Liquid Equilibria in Systems 1-Ethyl-3-methylimidazolium Ethylsulfate + C7-Hydrocarbons by Polymer-Solution Models

    Czech Academy of Sciences Publication Activity Database

    Bendová, Magdalena; Wagner, Zdeněk

    2009-01-01

    Roč. 284, č. 2 (2009), s. 80-85 ISSN 0378-3812 R&D Projects: GA ČR GA104/07/0444; GA ČR GP104/06/P066; GA AV ČR IAA400720710 Institutional research plan: CEZ:AV0Z40720504 Keywords : liquid-liquid equilibrium * ionic liquids * thermodynamic model Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.857, year: 2009

  16. Activation of an immune-regulatory macrophage response and inhibition of lung inflammation in a mouse model of COPD using heat-shock protein alpha B-crystallin-loaded PLGA microparticles

    NARCIS (Netherlands)

    van Noort, J.M.; Bsibsi, M.; Nacken, P.J.; Gerritsen, W.H.; Amor, S.; Holtman, I.R.; Boddeke, E.; van Ark, I.; Leusink-Muis, T.; Folkerts, G.; Hennink, W.E.; Amidi, M.

    2013-01-01

    As an extracellular protein, the small heat-shock protein alpha B-crystallin (HSPB5) has anti-inflammatory effects in several mouse models of inflammation. Here, we show that these effects are associated with the ability of HSPB5 to activate an immune-regulatory response in macrophages via

  17. Activation of an immune-regulatory macrophage response and inhibition of lung inflammation in a mouse model of COPD using heat-shock protein alpha B-crystallin-loaded PLGA microparticles

    NARCIS (Netherlands)

    van Noort, Johannes M.; Bsibsi, Malika; Nacken, Peter J.; Gerritsen, Wouter H.; Amor, Sandra; Holtman, Inge R.; Boddeke, Erik; van Ark, Ingrid; Leusink-Muis, Thea; Folkerts, Gert; Hennink, Wim E.; Amidi, Maryam

    As an extracellular protein, the small heat-shock protein alpha B-crystallin (HSPB5) has anti-inflammatory effects in several mouse models of inflammation. Here, we show that these effects are associated with the ability of HSPB5 to activate an immune-regulatory response in macrophages via

  18. Application of the continuously-yielding joint model for studying disposal of high-level nuclear waste in crystalline rock

    International Nuclear Information System (INIS)

    Hakala, M.; Johansson, E.; Simonen, A.

    1993-04-01

    The non-linear Continuously-Yielding (CY) joint model and its use in numerical analyses of a nuclear waste repository are studied in the report. On major advantage of using CY-model is that laboratory test results, if available, can directly be used in analyses thus reducing uncertainties about joint input parameters. The new testing machine MTS-815 of Helsinki University of Technology was used to determine the joint behaviour of some granitic joints from the depth of 400-600 m below the ground surface. The procedure for triaxial joint tests was refined during this work. Two programs called NormFit and SherFit were developed and tested to determine the best fit parameter values for CY-model from laboratory test results

  19. Modeling vapor liquid equilibrium of ionic liquids + gas binary systems at high pressure with cubic equations of state

    Directory of Open Access Journals (Sweden)

    A. C. D. Freitas

    2013-03-01

    Full Text Available Ionic liquids (IL have been described as novel environmentally benign solvents because of their remarkable characteristics. Numerous applications of these solvents continue to grow at an exponential rate. In this work, high pressure vapor liquid equilibria for 17 different IL + gas binary systems were modeled at different temperatures with Peng-Robinson (PR and Soave-Redlich-Kwong (SRK equations of state, combined with the van der Waals mixing rule with two binary interaction parameters (vdW-2. The experimental data were taken from the literature. The optimum binary interaction parameters were estimated by minimization of an objective function based on the average absolute relative deviation of liquid and vapor phases, using the modified Simplex algorithm. The solubilities of all gases studied in this work decrease as the temperature increases and increase with increasing pressure. The correlated results were highly satisfactory, with average absolute relative deviations of 2.10% and 2.25% for PR-vdW-2 and SRK-vdW-2, respectively.

  20. Review of algorithms for modeling metal distribution equilibria in liquid-liquid extraction processes

    Directory of Open Access Journals (Sweden)

    Lozano, L. J.

    2005-10-01

    Full Text Available This work focuses on general guidelines to be considered for application of least-squares routines and artificial neural networks (ANN in the estimation of metal distribution equilibria in liquid-liquid extraction process. The goal of the procedure in the statistical method is to find the values of the equilibrium constants (Kj for the reactions involved in the metal extraction which minimizes the differences between experimental distribution coefficient (Dexp and theoretical distribution coefficients according to the mechanism proposed (Dtheor- In the first part of the article, results obtained with the most frequently routine reported in the bibliography are compared with those obtained using the algorithms previously discussed. In the second part, the main features of a single back-propagation neural network for the same purpose are discussed, and the results obtained are compared with those obtained with the classical methods.

    El trabajo presenta las líneas generales a considerar para la estimación del equilibrio de distribución de metales en procesos de extracción líquido-líquido, según dos métodos: algoritmo clásico de mínimos cuadrados y redes neuronales artificiales. El objetivo del procedimiento, en el caso del método estadístico, es encontrar los valores de las constantes de equilibrio (Kj para las reacciones involucradas en la extracción del metal, que minimizan las diferencias entre el coeficiente de distribución experimental y el coeficiente de distribución teórico, de acuerdo al mecanismo propuesto. En la primera parte del artículo se comparan los resultados obtenidos a partir de los algoritmos usados más habitualmente en la bibliografía, con los datos obtenidos mediante el algoritmo previamente descrito. En la segunda parte, se presentan las características fundamentales para aplicar una red neuronal sencilla con algoritmo back-propagation y los