Search results for " diffusion"
showing 10 items of 521 documents
Mobility, interdiffusion, and tracer diffusion in lattice-gas models of two-component alloys
1989
The transport properties of lattice-gas models of alloys with two particle species are studied. The numbers of the particles and vacancies are conserved, and the two particle species have different exchange rates with the vacancies. The mobility and interdiffusion is described by the linear Onsager theory of transport. The Onsager coefficients are estimated from numerical simulations of the mobilities. A recently proposed relation between the Onsager coefficients of the random-alloy model is verified. The interdiffusion of the two species is directly monitored in the simulations; it is well described by the estimated Onsager coefficients. The results on interdiffusion are compared with simu…
Anisotropic motion of toluene above and below the glass transition studied by 2H NMR
1995
Abstract 2 H nuclear magnetic resonance spin-lattice relaxation experiments on two selectively deuterated toluene molecules have been performed over a wide temperature range, spanning liquid and glassy states, to examine anisotropic molecular dynamics. In the liquid regime, the relaxation data are analyzed by the model of anisotropic rotational diffusion. A more phenomenological ansatz is used for the whole temperature regime to obtain information about anisotropic reorientation and its temperature dependence. We find that the anisotropy is reduced in the supercooled state and the motion becomes approximately isotropic below 140 K which is interpreted as the onset of cooperative reorientati…
Computer Simulations for Polymer Dynamics
1991
In this paper we review recent work on the dynamics of polymeric systems using computer simulation methods. For a two-dimensional polymer melt, we show that the chains segregate and the dynamics can be described very well by the Rouse model. This simulation was carried out using the bond fluctuation Monte Carlo method. For three-dimensional (3d) melts and for the study of hydrodynamic effects, we use a molecular dynamics simulation. For 3d melts our results strongly support the concept of reptation. A detailed comparison to experiment shows that we can predict the time and length scales for the onset of reptation for a variety of polymeric liquids. For a single chain, we find the expected h…
Anomalous diffusion of polymers in supercooled melts near the glass transition
2007
Two coarse-grained models for polymer chains in dense melts near the glass transition are investigated: the bond fluctuation lattice model, where long bonds are energetically favored, is studied by dynamic Monte Carlo simulation, and an off-lattice bead-spring model with Lennard-Jones forces between the beads is treated by Molecular Dynamics. We compare the time-dependence of the mean square displacements of both models, and show that they become very similar on mesoscopic scales (i.e., displacements larger than a bond length). The slowing down of motions near the glass transition is discussed in terms of the mode coupling theory and other concepts.
A New Colloid Model for Dissipative-Particle-Dynamics Simulations
2016
We propose a new model to simulate spherical colloids. This is a mesoscopic method based on the dissipative particle dynamics. The colloid is represented by a large spherical bead, and its surface interacts with the solvent beads through a pair of dissipative and stochastic forces. This new model extends the tunable-slip boundary condition [Eur. Phys. J. E 26, 115 (2008)] from planar surfaces to curved geometry, thus allows one to study colloids with slippery surfaces. Simulation results show good agreement with the prediction of hydrodynamic theories, indicating the hydrodynamic interactions are properly accounted in our new model.
Nonexponential 2H spin-lattice relaxation as a signature of the glassy state
1990
Abstract High-precision measurements of 2H spin-lattice relaxation on several molecular glass-forming liquids have been performed. As a general feature the following can be stated: At temperatures more than ten to twenty degrees above the calorimetric glass transition temperature Tg the 2H spin-lattice relaxation is exponential; below that temperature regime the relaxation is nonexponential. This crossover from exponential to nonexponential magnetization recovery implies that no common spin temperature caused by spin diffusion exists in a 2H glass. This contrasts 1H spin-lattice relaxation which is found to be strictly monoexponential throughout. The occurrence of nonexponential 2H relaxati…
Testing Mode-Coupling Theory for a Supercooled Binary Lennard-Jones Mixture I: The van Hove Correlation Function
1995
We report the results of a large scale computer simulation of a binary supercooled Lennard-Jones liquid. We find that at low temperatures the curves for the mean squared displacement of a tagged particle for different temperatures fall onto a master curve when they are plotted versus rescaled time $tD(T)$, where $D(T)$ is the diffusion constant. The time range for which these curves follow the master curve is identified with the $\alpha$-relaxation regime of mode-coupling theory (MCT). This master curve is fitted well by a functional form suggested by MCT. In accordance with idealized MCT, $D(T)$ shows a power-law behavior at low temperatures. The critical temperature of this power-law is t…
Tuning Of Organic Heterojunction Conductivity By The Substituents' Electronic Effects In Phthalocyanines For Ambipolar Gas Sensors
2021
Abstract Exploiting organic heterojunction effects in electrical devices are an important strategy to improve the electrical conductivity, which can be utilized into improving the conductometric gas sensors performances. In this endeavor, the present article reports fabrication of organic heterostructures in a bilayer device configuration incorporating octa-substituted nickel phthalocyanines (NiPc) and radical lutetium bis-phthalocyanine (LuPc2) and investigates their sensing properties towards NH3 vapor. NiPc having hexyl sulfanyl, hexyl sulfonyl and p-carboxyphenoxy moieties are synthesized, which electronic effects are electron donating, accepting and moderate accepting, respectively, al…
Optical saturation, diffusion and convection effects in thermal lens spectrometry
1995
Abstract In thermal lens spectrometry (TLS) the intense pump radiation can lead the chromophore to partial optical saturation conditions in which the ground state is depleted and the population of an intermediate excited state increases. A model in which the excitation process competes with both the decay processes and diffusion and convection of the species in the excited and ground states is developed. The model is used to explain the variations of the TLS/spectrophotometry sensitivity ratios found for a series of phthalein and azo dyes in aqueous media.
Fronts propagating with signal dependent speed in limited diffusion and related Hamilton-Jacobi formulations
2021
We consider a class of limited diffusion equations and explore the formation of diffusion fronts as the result of a combination of diffusive and hyperbolic transport. We analyze a new class of Hamilton-Jacobi equations arising from the convective part of general Fokker-Planck equations ruled by a non-negative diffusion coefficient that depends on the unknown and on the gradient of the unknown. We explore the main features of the solution of the Hamilton-Jacobi equations that contain shocks and propose a suitable numerical scheme that approximates the solution in a consistent way with respect to the solution of the associated Fokker-Planck equation. We analyze three model problems covering d…