Search results for "lattice [perturbation theory]"

Ab initio studies on the lattice thermal conductivity of silicon clathrate frameworks II and VIII

2016

The lattice thermal conductivities of silicon clathrate frameworks II and VIII are investigated by using ab initio lattice dynamics and iterative solution of the linearized Boltzmann transport equation(BTE) for phonons. Within the temperature range 100-350 K, the clathrate structures II and VIII were found to have lower lattice thermal conductivity values than silicon diamond structure (d-Si) by factors of 1/2 and 1/5, respectively. The main reason for the lower lattice thermal conductivity of the clathrate structure II in comparison to d-Si was found to be the harmonic phonon spectra, while in the case of the clathrate structure VIII, the difference is mainly due to the harmonic phonon spe…

Iterative momentum relaxation for fast lattice-Boltzmann simulations

2001

Abstract Lattice-Boltzmann simulations are often used for studying steady-state hydrodynamics. In these simulations, however, the complete time evolution starting from some initial condition is redundantly computed due to the transient nature of the scheme. In this article we present a refinement of body-force driven lattice-Boltzmann simulations that may reduce the simulation time significantly. This new technique is based on an iterative adjustment of the local body-force. We validate this technique on three test cases, namely fluid flow around a spherical obstacle, flow in random fiber mats and flow in a static mixer reactor.

The completely distributive lattice of machine invariant sets of infnite words

2007

Evidence of thin-film precursors formation in hydrokinetic and atomistic simulations of nano-channel capillary filling

2008

We present hydrokinetic Lattice Boltzmann and Molecular Dynamics simulations of capillary filling of high-wetting fluids in nano-channels, which provide clear evidence of the formation of thin precursor films, moving ahead of the main capillary front. The dynamics of the precursor films is found to obey the Lucas-Washburn law as the main capillary front, z2(t) proportional to t, although with a larger prefactor, which we find to take the same value for both geometries under inspection. Both hydrokinetic and Molecular Dynamics approaches indicate a precursor film thickness of the order of one tenth of the capillary diameter. The quantitative agreement between the hydrokinetic and atomistic m…

Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol.

2015

(13)C, (15)N and (2)H solid-state NMR spectroscopy have been used to rationalize arrangement and dynamics of solvent molecules in a set of isostructural solvates of droperidol. The solvent molecules are determined to be dynamically disordered in the methanol and ethanol solvates, while they are ordered in the acetonitrile and nitromethane solvates. (2)H NMR spectra of deuterium-labelled samples allowed the characterization of the solvent molecule dynamics in the alcohol solvates and the non-stoichiometric hydrate. The likely motion of the alcohol molecules is rapid libration within a site, plus occasional exchange into an equivalent site related by the inversion symmetry, while the water mo…

Posets That Locally Resemble Distributive Lattices

2000

Abstract Let P be a graded poset with 0 and 1 and rank at least 3. Assume that every rank 3 interval is a distributive lattice and that, for every interval of rank at least 4, the interval minus its endpoints is connected. It is shown that P is a distributive lattice, thus resolving an issue raised by Stanley. Similar theorems are proven for semimodular, modular, and complemented modular lattices. As a corollary, a theorem of Stanley for Boolean lattices is obtained, as well as a theorem of Grabiner (conjectured by Stanley) for products of chains. Applications to incidence geometry and connections with the theory of buildings are discussed.

Energy-Stable Numerical Schemes for Multiscale Simulations of Polymer–Solvent Mixtures

2017

We present a new second-order energy dissipative numerical scheme to treat macroscopic equations aiming at the modeling of the dynamics of complex polymer–solvent mixtures. These partial differential equations are the Cahn-Hilliard equation for diffuse interface phase fields and the Oldroyd-B equations for the hydrodynamics of the polymeric mixture. A second-order combined finite volume/finite difference method is applied for the spatial discretization. A complementary approach to study the same physical system is realized by simulations of a microscopic model based on a hybrid Lattice Boltzmann/Molecular Dynamics scheme. These latter simulations provide initial conditions for the numerical…

Influence of data treatment on the shape of 2H NMR T1 curves

1993

A new interpretation of 2H T1 data of glass-forming systems in the range of the range of the caloric glass transition temperature has been proposed. It is shown that with the traditional treatment of the data the timescale of structural relaxation has an influence on the observed spin-lattice relaxation times. Avoiding this problem with a different treatment of the experimental data, it is possible to compare the 2H T1 data directly with corresponding 1H data.

Structure and biological evaluation of amino-functionalized PVP nanogels for fast cellular internalization

2013

Abstract Aminopropyl methacrylamide chloride-graft-poly(N-vinyl pyrrolidone) nanogels (NGs) were designed to exploit the favorable properties of poly(N-vinyl pyrrolidone) (PVP), such as its high affinity to water and complexation ability of ions, molecules and macromolecules, with the availability of primary amino groups for bioconjugation reactions. A thorough structural characterization of the nanoscalar networks was performed via 1 H NMR and solid state 13 C NMR spectroscopies, while solid state NMR relaxation time measurements completed the NGs description in terms of polymer network density. Information on the hydrodynamic size and surface charge densities were sought via dynamic light…

Systematic T1 improvement for hyperpolarized 129xenon

2015

The spin-lattice relaxation time T1 of hyperpolarized (HP)-(129)Xe was improved at typical storage conditions (i.e. low and homogeneous magnetic fields). Very long wall relaxation times T(1)(wall) of about 18 h were observed in uncoated, spherical GE180 glass cells of ∅=10 cm which were free of rubidium and not permanently sealed but attached to a standard glass stopcock. An "aging" process of the wall relaxation was identified by repeating measurements on the same cell. This effect could be easily removed by repeating the initial cleaning procedure. In this way, a constant wall relaxation was ensured. The Xe nuclear spin-relaxation rate 1/T1(Xe-Xe) due to van der Waals molecules was invest…