Analytical Rescaling of Polymer Dynamics from Mesoscale Simulations

We present a theoretical approach to scale the artificially fast dynamics of simulated coarse-grained polymer liquids down to its realistic value. As coarse-graining affects entropy and dissipation, two factors enter the rescaling: inclusion of intramolecular vibrational degrees of freedom, and rescaling of the friction coefficient. Because our approach is analytical, it is general and transferable. Translational and rotational diffusion of unentangled and entangled polyethylene melts, predicted from mesoscale simulations of coarse-grained polymer melts using our rescaling procedure, are in quantitative agreement with united atom simulations and with experiments.Comment: 6 pages, 2 figures, 2 table

Random walk approach to the d-dimensional disordered Lorentz gas

A correlated random walk approach to diffusion is applied to the disordered nonoverlapping Lorentz gas. By invoking the Lu-Torquato theory for chord-length distributions in random media [J. Chem. Phys. 98, 6472 (1993)], an analytic expression for the diffusion constant in arbitrary number of dimensions d is obtained. The result corresponds to an Enskog-like correction to the Boltzmann prediction, being exact in the dilute limit, and better or nearly exact in comparison to renormalized kinetic theory predictions for all allowed densities in d=2,3. Extensive numerical simulations were also performed to elucidate the role of the approximations involved.Comment: 5 pages, 5 figure

Stability of adhesion clusters under constant force

We solve the stochastic equations for a cluster of parallel bonds with shared constant loading, rebinding and the completely dissociated state as an absorbing boundary. In the small force regime, cluster lifetime grows only logarithmically with bond number for weak rebinding, but exponentially for strong rebinding. Therefore rebinding is essential to ensure physiological lifetimes. The number of bonds decays exponentially with time for most cases, but in the intermediate force regime, a small increase in loading can lead to much faster decay. This effect might be used by cell-matrix adhesions to induce signaling events through cytoskeletal loading.Comment: Revtex, 4 pages, 4 Postscript files include

Phonon Band Structure and Thermal Transport Correlation in a Layered Diatomic Crystal

To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics theory and molecular dynamics simulations are used to predict the phonon dispersion curves and the thermal conductivity. The layered structure generates directionally dependent thermal conductivities lower than those predicted by density trends alone. The dispersion characteristics are quantified using a set of novel band diagram metrics, which are used to assess the contributions of acoustic phonons and optical phonons to the thermal conductivity. The thermal conductivity increases as the extent of the acoustic modes increases, and decreases as the extent of the stop bands increases. The sensitivity of the thermal conductivity to the band diagram metrics is highest at low temperatures, where there is less anharmonic scattering, indicating that dispersion plays a more prominent role in thermal transport in that regime. We propose that the dispersion metrics (i) provide an indirect measure of the relative contributions of dispersion and anharmonic scattering to the thermal transport, and (ii) uncouple the standard thermal conductivity structure-property relation to that of structure-dispersion and dispersion-property relations, providing opportunities for better understanding of the underlying physical mechanisms and a potential tool for material design.Comment: 30 pages, 10 figure

Fermion Quasi-Spherical Harmonics

Spherical Harmonics, $Y_\ell^m(\theta,\phi)$, are derived and presented (in a Table) for half-odd-integer values of $\ell$ and $m$. These functions are eigenfunctions of $L^2$ and $L_z$ written as differential operators in the spherical-polar angles, $\theta$ and $\phi$. The Fermion Spherical Harmonics are a new, scalar and angular-coordinate-dependent representation of fermion spin angular momentum. They have $4\pi$ symmetry in the angle $\phi$, and hence are not single-valued functions on the Euclidean unit sphere; they are double-valued functions on the sphere, or alternatively are interpreted as having a double-sphere as their domain.Comment: 16 pages, 2 Tables. Submitted to J.Phys.

A First Principle Approach to Rescale the Dynamics of Simulated Coarse-Grained Macromolecular Liquids

We present a detailed derivation and testing of our approach to rescale the dynamics of mesoscale simulations of coarse-grained polymer melts (I. Y. Lyubimov et al. J. Chem. Phys. \textbf{132}, 11876, 2010). Starting from the first-principle Liouville equation and applying the Mori-Zwanzig projection operator technique, we derive the Generalized Langevin Equations (GLE) for the coarse-grained representations of the liquid. The chosen slow variables in the projection operators define the length scale of coarse graining. Each polymer is represented at two levels of coarse-graining: monomeric as a bead-and-spring model and molecular as a soft-colloid. In the long-time regime where the center-of-mass follows Brownian motion and the internal dynamics is completely relaxed, the two descriptions must be equivalent. By enforcing this formal relation we derive from the GLEs the analytical rescaling factors to be applied to dynamical data in the coarse-grained representation to recover the monomeric description. Change in entropy and change in friction are the two corrections to be accounted for to compensate the effects of coarse-graining on the polymer dynamics. The solution of the memory functions in the coarse-grained representations provides the dynamical rescaling of the friction coefficient. The calculation of the internal degrees of freedom provides the correction of the change in entropy due to coarse-graining. The resulting rescaling formalism is a function of the coarse-grained model and thermodynamic parameters of the system simulated. The rescaled dynamics obtained from mesoscale simulations of polyethylene, represented as soft colloidal particles, by applying our rescaling approach shows a good agreement with data of translational diffusion measured experimentally and from simulations. The proposed method is used to predict self-diffusion coefficients of new polyethylene samples.Comment: 21 pages, 6 figures, 6 tables. Submitted to Phys. Rev.

Efficiency of quantum and classical transport on graphs

We propose a measure to quantify the efficiency of classical and quantum mechanical transport processes on graphs. The measure only depends on the density of states (DOS), which contains all the necessary information about the graph. For some given (continuous) DOS, the measure shows a power law behavior, where the exponent for the quantum transport is twice the exponent of its classical counterpart. For small-world networks, however, the measure shows rather a stretched exponential law but still the quantum transport outperforms the classical one. Some finite tree-graphs have a few highly degenerate eigenvalues, such that, on the other hand, on them the classical transport may be more efficient than the quantum one.Comment: 5 pages, 3 figure

Inductive Construction of 2-Connected Graphs for Calculating the Virial Coefficients

In this paper we give a method for constructing systematically all simple 2-connected graphs with n vertices from the set of simple 2-connected graphs with n-1 vertices, by means of two operations: subdivision of an edge and addition of a vertex. The motivation of our study comes from the theory of non-ideal gases and, more specifically, from the virial equation of state. It is a known result of Statistical Mechanics that the coefficients in the virial equation of state are sums over labelled 2-connected graphs. These graphs correspond to clusters of particles. Thus, theoretically, the virial coefficients of any order can be calculated by means of 2-connected graphs used in the virial coefficient of the previous order. Our main result gives a method for constructing inductively all simple 2-connected graphs, by induction on the number of vertices. Moreover, the two operations we are using maintain the correspondence between graphs and clusters of particles.Comment: 23 pages, 5 figures, 3 table

Dynamic of a non homogeneously coarse grained system

To study materials phenomena simultaneously at various length scales, descriptions in which matter can be coarse grained to arbitrary levels, are necessary. Attempts to do this in the static regime (i.e. zero temperature) have already been developed. In this letter, we present an approach that leads to a dynamics for such coarse-grained models. This allows us to obtain temperature-dependent and transport properties. Renormalization group theory is used to create new local potentials model between nodes, within the approximation of local thermodynamical equilibrium. Assuming that these potentials give an averaged description of node dynamics, we calculate thermal and mechanical properties. If this method can be sufficiently generalized it may form the basis of a Molecular Dynamics method with time and spatial coarse-graining.Comment: 4 pages, 4 figure

Audio Description Washes Brighter? A Study in Brand Names and Advertising

Dealing with objects in audio description, and particularly with those objects that have a clear designer imprint or branding, is a complex matter when a brand name is part of the scene in a film. Deciding whether to describe or not, and how, becomes more than a technical matter that depends on text–image synchronization: it is a complex decision-making process comparable to other forms of audiovisual translation that needs to be approached as a paradigmatic example of intersemiotic translation. Dávila-Montes and Orero address the audio description of branded objects in movies, and their intersemiotic translation from images to spoken words, a complex issue that may harbour additional insights into topics of a wider scope