Search results for "dynamics."
showing 10 items of 9637 documents
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…
Blood Proteins and Their Interactions with Nanoparticles Investigated Using Molecular Dynamics Simulations
2018
Blood proteins play a fundamental role in determining the response of the organism to the injection of drugs or, more in general, of therapeutic preparations in the blood stream. Some of these proteins are responsible for mediating immune response and coagulation. Nanoparticles, which are being intensely investigated as possible drug nanocarriers, heavily interact with blood proteins and their ultimate fate is determined by these interactions. Here we report the results of molecular dynamics simulations of several blood proteins aimed to determining their possible behavior at the nanoparticle surface. On one hand we investigated the behavior of fibrinogen, a glycoprotein, which polymerizes …
Experimental and estimated saturated vapour pressures of aroma compounds
1999
Abstract The saturated vapour pressure of d-linalool, 2-nonanone, d-limonene and isoamyl acetate were measured using a static method at different temperatures from 223 to 468 K. From the experimental values, Antoine's constants were determined to enable the calculations of the saturated vapour pressures at a given temperature. The saturated vapour pressure of the four aroma compounds at 298 K were respectively 27, 59, 200 and 733 Pa. These results were compared with those obtained using different estimation methods (Antoine–Grain, Watson, Lee–Kesler, Gomez–Thodos, Grain and Mackay). Gomez–Thodos' model was found to be the most accurate method for the estimation of the saturated vapour press…
Polymers films with indandione derivatives as alternatives to azobenzene polymers for optical patterning
2008
Surface relief gratings (SRGs) on organic thin films are studied extensively for both scientific interest and in relevance to the applications. Among the chromophores being used the azobenzenes showed the best performance, but the use of alternative photo-sensitive groups provides better general understanding of the phenomena. A thermodynamic theory and molecular dynamics simulations of photoinduced effects are discussed. In this study we use indandione derivatives, known as promising materials for photonics applications, as an alternative to the azobenzenes. We consider their photoreactions when incorporated into a polymer film. One of interesting features is the spectral dependence of the…
Interplay between Chain Collapse and Microphase Separation in Bottle-Brush Polymers with Two Types of Side Chains
2010
Conformations of a bottle-brush polymer with two types (A,B) of grafted side chains are studied by molecular dynamics simulations, using a coarse-grained bead−spring model with side chains of up to...