Journal ArticleDOI
Dynamics of polymer chains in confined space. A computer simulation study
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In this article, the authors studied the properties of simple models of star-branched polymer chains confined in a slit, where the chains were constructed of united atoms (segments) and were restricted to vertices of a simple cubic lattice.Abstract:
We studied the properties of simple models of star-branched polymer chains confined in a slit. The chains were constructed of united atoms (segments) and were restricted to vertices of a simple cubic lattice. We modeled good solvent conditions and thus the chains interacted with the excluded volume only. The macromolecules were put between two parallel and impenetrable surfaces and the surfaces were attractive for polymer segments. The properties of the model chains were determined by means of Monte Carlo simulations with a sampling algorithm based on chain's local changes of conformation. The differences and similarities in the structure for different adsorption regimes and the size of the slit were shown and discussed. The dependence of the short- and long-time scale dynamic behavior of chains on these factors was determined.read more
Citations
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Pressure effects on the structural and electronic properties of ABX 4 scintillating crystals
TL;DR: In this paper, the phase behavior of scheelite-structured orthotungstates has been extensively studied up to 50 GPa and different experimental techniques for obtaining reliable data at simultaneously high pressure and high temperature.
Journal ArticleDOI
Pressure effects on the structural and electronic properties of ABX4 scintillating crystals
TL;DR: In this article, the phase behavior of scheelite-structured orthotungstates has been extensively studied up to 50 GPa and different experimental techniques for obtaining reliable data at simultaneously high pressure and high temperature.
Journal ArticleDOI
The melting curve of ten metals up to 12 GPa and 1600 K
TL;DR: The melting curve of Mg, Mn, Cu, Ag, Au, Zn, Cd, Al, In, and Pb has been measured up to 12 GPa using a Bridgman-type cell as mentioned in this paper.
Journal ArticleDOI
Melting curve of tantalum from first principles
Simone Taioli,Claudio Cazorla,Claudio Cazorla,Michael J. Gillan,Michael J. Gillan,Dario Alfè,Dario Alfè +6 more
TL;DR: In this paper, the first principles of the melting curve of Ta in the pressure range 0 − 300 GPa were reported, and the results were in good agreement with diamond anvil cell experiments at low pressure, but they rapidly diverged from these as pressure is increased.
Journal ArticleDOI
Zircon to monazite phase transition in CeVO4: X-ray diffraction and Raman-scattering measurements
V. K. Panchal,S. López-Moreno,David Santamaría-Pérez,Daniel Errandonea,Francisco Javier Manjón,Plácida Rodríguez-Hernández,Alfonso Muñoz,Srungarpu N. Achary,Avesh K. Tyagi +8 more
TL;DR: In this article, a pressure-induced irreversible phase transition from the zircon to the monazite structure was observed and diffraction peaks and Raman-active modes of the monzite phase were measured.
References
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Journal ArticleDOI
A polymer chain trapped between two parallel repulsive walls: A Monte-Carlo test of scaling behavior
Andrey Milchev,Kurt Binder +1 more
TL;DR: In this paper, an off-lattice bead-spring model of a polymer chain trapped between two parallel walls a distance D apart is studied by Monte-Carlo methods, using chain lengths N in the range $$32 \le N \le 512$$ and distances D from 4 to 32.
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Semidilute and Concentrated Polymer Solutions near Attractive Walls: Dynamic Monte Carlo Simulation of Density and Pressure Profiles of a Coarse-Grained Model
TL;DR: In this article, a bead-spring model of flexible polymer chains is used to study polymer adsorption from solutions onto attractive planar walls, varying both the strength of the adsorbing potential e and the concentration of the solution over a wide range.
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Orientation and shape of flexible polymers in a slit
J.H. van Vliet,G. ten Brinke +1 more
TL;DR: In this paper, the shape and orientation of a polymer in a good solvent confined between two parallel plates is investigated by Monte Carlo simulations of self-avoiding random walks on a simple cubic lattice.
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Interaction between two adsorbing plates : The effect of polymer chain ends
TL;DR: In this article, a mean-field approach that takes into account the effect of chain ends is proposed, which generalizes the well-known ground-state dominance theory and is shown to be important even if there is no specific interaction between the ends and the adsorbing plates.