Search results for "DECOMPOSITION"
showing 10 items of 766 documents
Spinodal decomposition in a binary polymer mixture: Dynamic self-consistent-field theory and Monte Carlo simulations
2001
We investigate how the dynamics of a single chain influences the kinetics of early stage phase separation in a symmetric binary polymer mixture. We consider quenches from the disordered phase into the region of spinodal instability. On a mean field level we approach this problem with two methods: a dynamical extension of the self consistent field theory for Gaussian chains, with the density variables evolving in time, and the method of the external potential dynamics where the effective external fields are propagated in time. Different wave vector dependencies of the kinetic coefficient are taken into account. These early stages of spinodal decomposition are also studied through Monte Carlo…
Surface-directed spinodal decomposition: Lattice model versus Ginzburg-Landau theory
2009
When a binary mixture is quenched into the unstable region of the phase diagram, phase separation starts by spontaneous growth of long-wavelength concentration fluctuations ("spinodal decomposition"). In the presence of surfaces, the latter provide nontrivial boundary conditions for this growth. These boundary conditions can be derived from lattice models by suitable continuum approximations. But the lattice models can also be simulated directly, and thus used to clarify the conditions under which the Ginzburg–Landau type theory is valid. This comparison shows that the latter is accurate only in the immediate vicinity of the bulk critical point, if thermal fluctuations can also be neglecte…
Surface effects on spinodal decomposition in binary mixtures: The case with long-ranged surface fields
1997
We present detailed numerical results for phase-separation kinetics of critical binary mixtures in the vicinity of a surface that exerts a long-ranged attractive force on one of the components of the mixture. We consider surface potentials of the form $V(Z)\ensuremath{\sim}{Z}^{\ensuremath{-}n}$, where $Z$ is the distance from the surface and $n=1,2,3$. In particular, we investigate the interplay of the surface wetting layer with the dynamics of domain growth. We find that the wetting layer at the surface exhibits power-law growth with an exponent that depends on $n$, in contrast to the case with a short-ranged surface potential, where the growth is presumably logarithmic. From correlation …
Surface-directed spinodal decomposition: Phenomenology and numerical results.
1992
We present a phenomenological theory for surface effects on spinodal decomposition in mixtures and related phenomena such as the dynamics of surface segregation. Numerical solutions of our equations show striking similarity to recent results from experiments on polymer mixtures with one component preferentially attracted to a wall.
Simulation of surface-controlled phase separation in slit pores: Diffusive Ginzburg-Landau kinetics versus Molecular Dynamics
2008
The phase separation kinetics of binary fluids in constrained geometry is a challenge for computer simulation, since nontrivial structure formation occurs extending from the atomic scale up to mesoscopic scales, and a very large range of time needs to be considered. One line of attack to this problem is to try nevertheless standard Molecular Dynamics (MD), another approach is to coarse-grain the model to apply a time-dependent nonlinear Ginzburg–Landau equation that is numerically integrated. For a symmetric binary mixture confined between two parallel walls that prefer one species, both approaches are applied and compared to each other. There occurs a nontrivial interplay between the forma…
Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies
2010
The accuracy of auxiliary basis sets derived from Cholesky decomposition of two-electron integrals is assessed for excitation energies calculated at the state-average complete active space self-consistent field (CASSCF) and multiconfigurational second order perturbation theory (CASPT2) levels of theory using segmented as well as generally contracted atomic orbital basis sets. Based on 196 valence excitations in 26 organic molecules and 72 Rydberg excitations in 3 organic molecules, the results show that Cholesky auxiliary basis sets can be used without compromising the accuracy of the multiconfigurational methods. Specifically, with a decomposition threshold of 10(-4) au, the mean error due…
Sub-wavelength and non-periodic holes array based fully lensless imager
2011
Abstract We present a novel concept for microscopic imaging. The proposed microscope-like device does not include an objective lens neither a condenser. Instead, a metallic plate of sub-wavelength hole-array with a varying pitch is used to illuminate the inspected object that is mounted very close to it. As a result, the transmitted spectrum through each hole differs from the others and therefore, each spot of the detected object is illuminated with a unique spectrum. By measuring a single spectrum that is the sum of all the spectra that are transmitted through the sample and by using spectral decomposition algorithms, the spatial transmission pattern of the object can be extracted.
Polarizabilities of small annulenes from Cholesky CC2 linear response theory
2004
Using recently developed algorithms based on Cholesky decomposition of two-electron integrals to compute response properties at the correlated level, the static and dynamic (at 589 nm) polarizabilities of [4n + 2]-annulenes (n = 1, 2, 3, 4) have been calculated. The results show that the perpendicular component increases along the series linearly with the number of double bonds. The in-plane static polarizability is also increasing linearly with the area of the aromatic ring in the case of the delocalized species. However, linearity is lost for the localized conformations and for the dynamic polarizability. (C) 2004 Elsevier B.V. All rights reserved.
Simulation Software for Flow of Fluid with Suspended Point Particles in Complex Domains: Application to Matrix Diffusion
2013
Matrix diffusion is a phenomenon in which tracer particles convected along a flow channel can diffuse into porous walls of the channel, and it causes a delay and broadening of the breakthrough curve of a tracer pulse. Analytical and numerical methods exist for modeling matrix diffusion, but there are still some features of this phenomenon, which are difficult to address using traditional approaches. To this end we propose to use the lattice-Boltzmann method with point-like tracer particles. These particles move in a continuous space, are advected by the flow, and there is a stochastic force causing them to diffuse. This approach can be extended to include particle-particle and particle-wall…
Molecular dynamics study of phase separation kinetics in thin films.
2005
We use molecular dynamics to simulate experiments where a symmetric binary fluid mixture (AB), confined between walls that preferentially attract one component (A), is quenched from the one-phase region into the miscibility gap. Surface enrichment occurs during the early stages, yielding a B-rich mixture in the film center with well-defined A-rich droplets. The droplet size grows with time as l(t) proportional t(2/3) after a transient regime. The present atomistic model is also compared to mesoscopic coarse-grained models for this problem.