Monte Carlo phase diagram for diblock copolymer melts

A partial phase diagram is constructed for diblock copolymer melts using lattice-based Monte Carlo simulations. This is done by locating the order-disorder transition (ODT) with the aid of a recently proposed order parameter and identifying the ordered phase over a wide range of copolymer compositions (0.2 <= f <= 0.8). Consistent with experiments, the disordered phase is found to exhibit direct first-order transitions to each of the ordered morphologies. This includes the spontaneous formation of a perforated-lamellar phase, which presumably forms in place of the gyroid morphology due to finite-size and/or nonequilibrium effects. Also included in our study is a detailed examination of disordered cylinder-forming (f=0.3) diblock copolymers, revealing a substantial degree of pretransitional chain stretching and short-range order that set in well before the ODT, as observed previously in analogous studies on lamellar-forming (f=0.5) molecules. (c) 2006 American Institute of Physics.

Monte Carlo phase diagram for diblock copolymer melts

The phase diagram for diblock copolymer melts is evaluated from lattice-based Monte Carlo simulations using parallel tempering, improving upon earlier simulations that used sequential temperature scans. This new approach locates the order-disorder transition (ODT) far more accurately by the occurrence of a sharp spike in the heat capacity. The present study also performs a more thorough investigation of finite-size effects, which reveals that the gyroid (G) morphology spontaneously forms in place of the perforated-lamellar (PL) phase identified in the earlier study. Nevertheless, there still remains a small region where the PL phase appears to be stable. Interestingly, the lamellar (L) phase next to this region exhibits a small population of transient perforations, which may explain previous scattering experiments suggesting a modulated-lamellar (ML) phase.

Highly asymmetric phase diagram of a poly(1,2-octylene oxide)-poly(ethylene oxide) diblock copolymer system comprising a brush-like poly(1,2-octylene oxide) block

The phase diagram of a series of poly(1,2-octylene oxide)-poly(ethylene oxide) (POO-PEO) diblock copolymers is determined by small-angle X-ray scattering. The Flory-Huggins interaction parameter was measured by small-angle neutron scattering. The phase diagram is highly asymmetric due to large conformational asymmetry that results from the hexyl side chains in the POO block. Non-lamellar phases (hexagonal and gyroid) are observed near f(PEO) = 0.5, and the lamellar phase is observed for f(PEO) >= 0.5.

Monte Carlo phase diagram for a polydisperse diblock copolymer melt

The phase diagram for an AB diblock copolymer melt with polydisperse A blocks and monodisperse B blocks is evaluated using lattice-based Monte Carlo simulations. Experiments on this system have shown that the A-block polydispersity shifts the order-order transitions (OOTs) towards higher A-monomer content, while the order-disorder transition (ODT) moves towards higher temperatures when the A blocks form the minority domains and lower temperatures when the A blocks form the matrix. Although self-consistent field theory (SCFT) correctly accounts for the change in the OOTs, it incorrectly predicts the ODT to shift towards higher temperatures at all diblock copolymer compositions. In contrast, our simulations predict the correct shifts for both the OOTs and the ODT. This implies that polydispersity amplifies the fluctuation-induced correction to the mean-field ODT, which we attribute to a reduction in packing frustration. Consistent with this explanation, polydispersity is found to enhance the stability of the perforated-lamellar phase.

The problem of two fixed centers: bifurcation diagram for positive energies

We give a comprehensive analysis of the Euler-Jacobi problem of motion in the field of two fixed centers with arbitrary relative strength and for positive values of the energy. These systems represent nontrivial examples of integrable dynamics and are analysed from the point of view of the energy-momentum mapping from the phase space to the space of the integration constants. In this setting, we describe the structure of the scattering trajectories in phase space and derive an explicit description of the bifurcation diagram, i.e., the set of critical value of the energy-momentum map.

Metastable Phase Diagram of Nanocrystalline ZrO(2)-Sc(2)O(3) Solid Solutions

We have investigated the crystal structures and phase transitions of nanocrystalline ZrO(2)-1 to -13 mol % Sc(2)O(3) by synchrotron X-ray powder diffraction and Raman spectroscopy. ZrO(2)-Sc(2)O(3) nanopowders were synthesized by using a stoichiometric nitrate-lysine get-combustion route. Calcination processes at 650 and at 850 degrees C yielded nanocrystalline materials with average crystallite sizes of (10 +/- 1) and (25 +/- 2) nm, respectively. Only metastable tetragonal forms and the cubic phase were identified, whereas the stable monoclinic and rhombohedral phases were not detected in the compositional range analyzed in this work. Differently from the results of investigations reported in the literature for ZrO(2)-Sc(2)O(3) materials with large crystallite sizes, this study demonstrates that, if the crystallite sizes are small enough (in the nanometric range), the metastable t ``-form of the tetragonal phase is retained. We have also determined the t`-t `` and t ``-cubic compositional boundaries at room temperature and analyzed these transitions at high temperature. Finally, using these results, we built up a metastable phase diagram for nanocrystalline compositionally homogeneous ZrO(2)-Sc(2)O(3) solid solutions that strongly differs from that previously determined from compositionally homogeneous ZrO(2)-Sc(2)O(3), Solid solutions with much larger crystallite sizes.

The magnetic phase diagram of Gd(2)Sn(2)O(7)

Measurements of the magnetic susceptibility of the frustrated pyrochlore magnet Gd(2)Sn(2)O(7) have been performed at temperatures below T = 5 K and in magnetic fields up to H = 12 T. The phase boundaries determined from these measurements are mapped out in an H-T phase diagram. In this gadolinium compound, where the crystal-field splitting is small and the exchange and dipolar energy are comparable, the Zeeman energy overcomes these competing energies, resulting in at least four magnetic phase transitions below 1 K. These data are compared against those for Gd(2)Ti(2)O(7) and will, we hope, stimulate further studies.

Ab initio calculation of the BCC Fe-Al-Mo (Iron-Aluminum-Molybdenum) phase diagram: Implications for the nature of the tau(2) phase

The metastable phase diagram of the BCC-based ordering equilibria in the Fe-Al-Mo system has been calculated via a truncated cluster expansion, through the combination of Full-Potential-Linear augmented Plane Wave (FP-LAPW) electronic structure calculations and of Cluster Variation Method (CVM) thermodynamic calculations in the irregular tetrahedron approximation. Four isothermal sections at 1750 K, 2000 K, 2250 K and 2500 K are calculated and correlated with recently published experimental data on the system. The results confirm that the critical temperature for the order-disorder equilibrium between Fe(3)Al-D0(3) and FeAl-B2 is increased by Mo additions, while the critical temperature for the FeAl-B2/A2 equilibrium is kept approximately invariant with increasing Mo contents. The stabilization of the Al-rich A2 phase in equilibrium with overstoichiometric B2-(Fe,Mo)Al is also consistent with the attribution of the A2 structure to the tau(2) phase, stable at high temperatures in overstoichiometric B2-FeAl. (C) 2009 Elsevier Ltd. All rights reserved.

Phase diagram and spectral properties of a new exactly integrable spin-1 quantum chain

The spectral properties and phase diagram of the exactly integrable spin-1 quantum chain introduced by Alcaraz and Bariev are presented. The model has a U(1) symmetry and its integrability is associated with an unknown R-matrix whose dependence on the spectral parameters is not of a different form. The associated Bethe ansatz equations that fix the eigenspectra are distinct from those associated with other known integrable spin models. The model has a free parameter t(p). We show that at the special point t(p) = 1, the model acquires an extra U(1) symmetry and reduces to the deformed SU(3) Perk-Schultz model at a special value of its anisotropy q = exp(i2 pi/3) and in the presence of an external magnetic field. Our analysis is carried out either by solving the associated Bethe ansatz equations or by direct diagonalization of the quantum Hamiltonian for small lattice sizes. The phase diagram is calculated by exploring the consequences of conformal invariance on the finite-size corrections of the Hamiltonian eigenspectrum. The model exhibits a critical phase ruled by the c = 1 conformal field theory separated from a massive phase by first-order phase transitions.

Solar position diagram

Program SOLVEJ är ett användarvänligt program som visar solens vandring över himlavalvet vid upp till fem valfria datum och vid valfri ort. Programmet är utvecklat av två skäl. För det första, att demonstreras för en intresserad allmänhet som del av vandringsutställning om solenergi, vilken är initierad och utarbetad av SERC. För det andra, att användas av solenerglintressenter för att snabbt få en uppfattning om solinstrålningen på en ort vid olika tidpunkter på året.Indata till programmet ges från tangentbordet. Som svar på frågor skrivs för vilken ort diagrammet skall gälla, max fem datum, ortens latitud och longitud, som anges positiv i västlig riktning, samt tidszonen. Varje uppgift avslutas med tryck på tangenten ENTER. Programmet kommer nu att rita ett koordinatsystem på skärmen. Första axeln visar vädersträcken, norr, öster, söder, väster och norr, varje delstreck utgör 10 grader. För södra halvklotet byter norr och söder plats. Andra axeln visar höjden över horisonten i grader, 0 till 90 grader och 10 grader för varje delstreck. Efter några sekunder ritas diagrammet upp med solhöjden som funktion av väderstrecket och varje hel timme markerad. Se fig. 1-4. Slutligen frågas efter om diagrammet skall ritas ut på printer. SOLVEJ avbrytes med att trycka CTRL+BREAK.SOLVEJ är skrivet i Quick-BASIC (se App. 1) och leveras både som källkod och körklar version. Lämplig dator är IBM-kompatibel AT med EGA- eller VGA-skärmkort (ej Herkules Lämplig printer är IBM Proprinter eller liknande matrisskrivare, kopplad till LPT1 på kommunikationskortet.Till grund för beräkningarna har använts artikeln On Calculating the Position of the Sun, publicerad i nr. 1 1988 av The International Journal of Ambient Energy. Fem empiriska ekvationer beträffande beräkningar av solens position har studerats för att undersöka deras tillförlitlighet. Felaktigheter på fem grader eller mer kan uppträda om man använder sig av de enkla ekvationer som kan hittas solenergi-böcker och som inte kräver tillgång till dator. FORTRAN-rutinen SUNAE2 (se App. 2) beräknar solpositionen med noggrannast kända metod. Program SOLVEJ är en utveckling av SUNAE2.

Organizational modeling with a semantic wiki: formalization of content and automatic diagram generation

A key to maintain Enterprises competitiveness is the ability to describe, standardize, and adapt the way it reacts to certain types of business events, and how it interacts with suppliers, partners, competitors, and customers. In this context the field of organization modeling has emerged with the aim to create models that help to create a state of self-awareness in the organization. This project's context is the use of Semantic Web in the Organizational modeling area. The Semantic Web technology advantages can be used to improve the way of modeling organizations. This was accomplished using a Semantic wiki to model organizations. Our research and implementation had two main purposes: formalization of textual content in semantic wiki pages; and automatic generation of diagrams from organization data stored in the semantic wiki pages.

Development of a methodology for cost determination of wastewater treatment based on functional diagram

This work describes a methodology developed for determination of costs associated to products generated in a small wastewater treatment station for sanitary wastewater from a university campus. This methodology begins with plant component units identification, relating their fluid and thermodynamics features for each point marked in its process diagram. Following, its functional diagram is developed and its formulation is elaborated, in exergetic base, describing all equations for these points, which are the constraints for exergetic production cost problem and are used in equations to determine the costs associated to products generated in SWTS. This methodology was applied to a hypothetical system based on SWTS former parts and presented consistent results when compared to expected values based on previous exergetic expertise. (C) 2008 Elsevier Ltd. All rights reserved.

Application and analysis of the affinities diagram on the examination of usability problems among older adults

Older adults have been facing usability problems every day, and with the increasing of life expectation those issues will be more and more frequent. The study of this group capacities and limitations could help designers to project systems more usable to everyone

CP trajectory diagram - a tool for a pictorial representation of CP and matter effects in neutrino oscillations

We introduce a CP trajectory diagram in bi-probability space as a powerful tool for a pictorial representation of the genuine CP and the matter effects in neutrino oscillations. The existence of correlated ambiguity in the B is uncovered. The principles of tuning the beam energy for a determination of CP-violating phase delta and the sign of Deltam(13)(2) given baseline distance are proposed to resolve the ambiguity and to maximize the CP-odd effect. We finally point out, quite contrary to what is usually believed, that the ambiguity may be resolved with similar to 50% chance in the super-JHF experiment despite its relatively short baseline of 300 km. (C) 2003 Elsevier B.V. B.V. All rights reserved.