Search results for "dynamics"
showing 10 items of 9782 documents
Analysis of gate freeze-off time in injection molding
2004
Gate solidification time is an important topic in injection molding technology, as it determines cycle time, which itself is an important issue in the economics of the production process. In this work, a study of the effect of both gate and cavity geometries on gate solidification time was conducted, using a commercial polymer, injection molded with constant holding pressure into a rectangular cavity. Three cavity lengths were used, and for each, two cavity thicknesses were adopted. Spe- cial dies containing different gates were assembled in the mold. Gate thickness was found to be the most important factor determining gate sealing time. However, the cavity geometry is also quite important.…
Dynamic evolution of the oscillatory Belousov-Zhabotinsky reaction upon addition of a non-ionic polymer
2006
Abstract The dynamic evolution of the oscillatory Belousov–Zhabotinsky reaction upon addition of increasing amount of the non-ionic polymer polypropylene glycol with molecular weight 425 g mol−1 (PPG-425) was investigated in a stirred-batch reactor by monitoring the Ce(IV) absorbance changes. The oscillatory parameters are significantly altered by the presence of the polymer. The findings obtained in the present work revealed that the PPG-425 is not only more effective, than other polymer previously [R. Lombardo, C. Sbriziolo, M.L. Turco Liveri, K. Pelle, M. Wittmann, Z. Noszticzius, in: J.A. Pojman, Q. Tran-Cong-Miyata (Eds.), Nonlinear Dynamics in Polymeric Systems, American Chemical Soci…
Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions
2015
Noncovalent interactions drive the self-assembly of weakly interacting molecular systems to form supramolecular aggregates, which play a major role in nanotechnology and biochemistry. In this work, we present a thorough assessment of the performance of different double-hybrid density functionals (PBE0-DH-NL, revPBE0-DH-NL, B2PLYP-NL, and TPSS0-DH-NL), as well as their parent hybrid and (meta)GGA functionals, in combination with the most modern version of the nonlocal (NL) van der Waals correction. It is shown that this nonlocal correction can be successfully coupled with double-hybrid density functionals thanks to the short-range attenuation parameter b, which has been optimized against ref…
Dynamics of macromolecules grafted in spherical brushes under good solvent conditions
2013
Spherical polymer brushes have a structure intermediate between star polymers and polymer brushes on flat substrates, and are important building blocks of polymer nanoparticles. Molecular dynamics simulations are presented for isolated spherical polymer brushes under good solvent conditions, varying the grafting density as well as the chain length, using a coarse-grained bead-spring model of flexible chains. We complement previous work on the static properties of the same model by analyzing the chain dynamics, studying the motions of monomers in relation to their position along the grafted chains, and extract suitable relaxation times. A qualitative discussion in terms of the Rouse model is…
Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a M…
2009
Photochemical processes that take place in biological molecules have become an increasingly important research topic for both experimentalists and theoreticians. In this work, we report the reaction mechanism of a model of the photoactive yellow protein (PYP) chromophore in vacuo. The results obtained here, using a strategy based on the simultaneous use of the minimum energy path concept and the quantum theory of atoms in molecules applied to this excited state process, suggest a possible way in which the protein could increase the efficiency of the reaction. The role played by other electronic states of the same and different spin multiplicities in the reaction process is also analyzed, wi…
The use of master curves to describe the simultaneous effect of cooling rate and pressure on polymer crystallization
2003
In a previous work a master-curve approach was applied to experimental density data to explain isotactic polypropylene (iPP) behaviour under pressure and high cooling rates. Suitable samples were prepared by solidification from the melt under various cooling rate and pressure conditions with the help of a special apparatus based on a modified injection moulding machine. The approach here reported is more general than the case study previously shown, and is suitable to be applied to several materials and for different measures related to crystalline content. The proposed simple model is able to predict successfully the final polymer properties (density, micro-hardness, crystallinity) by supe…
Investigation on the indentation behavior of sandwich beams using crushable and hyperelastic foam cores
2010
In this work the indentation behaviour of sandwich beams is studied adopting the classical approach representing the core material as a Winkler-type foundation. It is shown how most of the proposed theories can be derived from a general fourth order linear differential equation expressing the equilibrium of the indented beam skin. Different assumptions on the supporting boundary constraints and materials constitutive behaviour, lead to simplifications of the general equation and to the prediction of different indentation features. An extension of the Segment-Wise approach recently proposed in the literature is in particular presented with potential to better simulate foam cores with markedl…
Elongational flow of dilute polymer solutions
1974
In this work, elongational viscosity data obtained for dilute solutions of Separan NP 20 in glycerol, are presented. The data are taken under transient stress conditions with two different experimental techniques.
Molecular surfaces: An advantageous starting point for the description of composition-dependent viscosities applied to polymer solutions
1999
The viscosity of polymer/solvent systems is modeled as a function of composition under the premises that the dissipation of energy is taking place at the molecular interfaces and that the friction between solvent and solute varies with composition due to a change in the flow mechanism (drainage of coils). The simple expression obtained in this manner contains three system-specific parameters: a geometric factor γ, which accounts for the differences of the surface to volume ratios of the components; a hydrodynamic parameter α, which measures the friction between solute and solvent in the case of fully draining polymer coils; and β, which corrects for changes in the friction between unlike mo…
Thermo- and photo-oxidative stability and improved processability of polyamide stabilized with a new functional additive
2005
During processing polyamides can undergo thermo-mechanical degradation due to the mechanical stress and to the high temperature applied to the melt. Degradation can occur also during the polyamides lifetime due to many driving forces, like temperature, ultraviolet radiations, etc. The mechanisms of degradation are not well understood and the stabilization with usual stabilizers, like phenol antioxidants, is not so efficient as for other classes of polymers. The aim of this work is the study of the effects of the addition of a new multifunctional additive on the processing and on the thermo- and photo-stabilization of polyamide-6. This additive is able to prevent the thermo-mechanical degrad…