Search results for "granularity"
showing 10 items of 40 documents
Dynamic coarse-graining of polymer systems using mobility functions.
2021
We propose a dynamic coarse-graining (CG) scheme for mapping heterogeneous polymer fluids onto extremely CG models in a dynamically consistent manner. The idea is to use as target function for the mapping a wave-vector dependent mobility function derived from the single-chain dynamic structure factor, which is calculated in the microscopic reference system. In previous work, we have shown that dynamic density functional calculations based on this mobility function can accurately reproduce the order/disorder kinetics in polymer melts, thus it is a suitable starting point for dynamic mapping. To enable the mapping over a range of relevant wave vectors, we propose to modify the CG dynamics by …
Hierarchical Syntactic Models for Human Activity Recognition through Mobility Traces
2019
AbstractRecognizing users’ daily life activities without disrupting their lifestyle is a key functionality to enable a broad variety of advanced services for a Smart City, from energy-efficient management of urban spaces to mobility optimization. In this paper, we propose a novel method for human activity recognition from a collection of outdoor mobility traces acquired through wearable devices. Our method exploits the regularities naturally present in human mobility patterns to construct syntactic models in the form of finite state automata, thanks to an approach known asgrammatical inference. We also introduce a measure ofsimilaritythat accounts for the intrinsic hierarchical nature of su…
Iterative integral equation methods for structural coarse-graining
2021
In this paper, new Newton and Gauss-Newton methods for iterative coarse-graining based on integral equation theory are evaluated and extended. In these methods, the potential update is calculated from the current and target radial distribution function, similar to iterative Boltzmann inversion, but gives a potential update of quality comparable with inverse Monte Carlo. This works well for the coarse-graining of molecules to single beads, which we demonstrate for water. We also extend the methods to systems that include coarse-grained bonded interactions and examine their convergence behavior. Finally, using the Gauss-Newton method with constraints, we derive a model for single bead methano…
Coarse Graining of Short Polythylene Chains for Studying Polymer Crystallization.
2015
We derive coarse-grained models of polyethylene in the melt state with the aim to study polymer crystallization. This requires a low level of coarse-graining: We use a mapping of two CH2 groups onto one bead. The coarse-grained beads are connected with harmonic springs, an optimized angular potential, and an optional torsional potential. Coarse-grained potentials are derived from detailed all-atom simulations, and an optimized form of the force field is then derived which achieves a good accuracy in reproducing the static properties of the chains. We address the question over which temperature range such models can be used, and in particular if the model is capable of reproducing the phase…
Analysis and modelling of wind speed in New York
2010
In this paper we propose an ARMA time-series model for the wind speed at a single spatial location, and estimate it on in-sample data recorded in three different wind farm regions in New York state. The data have a three-hour granularity, but based on applications to financial wind derivatives contracts, we also consider daily average wind speeds. We demonstrate that there are large discrepancies in the behaviour of daily average and three-hourly wind speed records. The validation procedure based on out-of-sample observations reflects that the proposed model is reliable and can be used for various practical applications, like, for instance, weather prediction, pricing of financial wind cont…
Development of a High Granularity Photovoltaic Model That Considers Complex Nonuniform Shadow Conditions and Different Cell Temperatures
2012
In this paper is the development of a high granularity photovoltaic model that considers complex nonuniform shadow conditions and different cell temperatures. The model integrates the nonuniform shading characteristics such as different areas for each cell, different direct and indirect solar irradiations for each cell, and different temperatures. The area of the shadow on the PV module is found using image processing. The bond graph formalism facilitates the representation of the energy exchange between the different parts of the PV module. This complexity justifies the effort to develop a high-granularity tool. The proposed model is validated through experimental tests under shading condi…
Ultra-coarse-graining of homopolymers in inhomogeneous systems
2021
Abstract We develop coarse-grained (CG) models for simulating homopolymers in inhomogeneous systems, focusing on polymer films and droplets. If the CG polymers interact solely through two-body potentials, then the films and droplets either dissolve or collapse into small aggregates, depending on whether the effective polymer–polymer interactions have been determined from reference simulations in the bulk or at infinite dilution. To address this shortcoming, we include higher order interactions either through an additional three-body potential or a local density-dependent potential (LDP). We parameterize the two- and three-body potentials via force matching, and the LDP through relative entr…
A coarse-graining procedure for polymer melts applied to 1,4-polybutadiene
2009
We present a coarse-graining procedure for homopolymer melts mapping intra- as well as inter-molecular interactions from a chemically realistic united atom description to a bead-spring type molecular model. On the coarse-grained level the repeat units interact through bond-length and bond angle potentials and a non-bonded Lennard-Jones type interaction. The latter one is of the 7,4 form and softer than the typically employed 12,6 interactions. The coarse-graining of the intramolecular interactions follows well developed procedures, however, we point out in which way the non-bonded intramolecular interactions in the chemically realistic model should be treated. The parameters of the non-bond…
Coarse-Graining Intermolecular Interactions in Dispersions of Highly Charged Colloids
2012
International audience; Effective pair potentials between charged colloids, obtained from Monte Carlo simulations of two single colloids in a closed cell at the primitive model level, are shown to reproduce accurately the structure of aqueous salt-free colloidal dispersions, as determined from full primitive model simulations by Linse et al. (Linse, P.; Lobaskin, V. Electrostatic Attraction and Phase Separation in Solutions of Like-Charged Colloidal Particles. Phys. Rev. Lett.1999, 83, 4208). Excellent agreement is obtained even when ion-ion correlations are important and is in principle not limited to spherical particles, providing a potential route to coarse-grained colloidal interactions…
Microwave response of bulk MgB2 samples of different granularity
2006
The microwave response of three high-density bulk MgB2 samples has been investigated in the linear and nonlinear regimes. The three samples, characterized by different mean size of grains, have been obtained by reactive infiltration of liquid Mg in powdered B preforms. The linear response has been studied by measuring the microwave surface impedance; the nonlinear response by detecting the power radiated by the sample at the second-harmonic frequency of the driving field. Our results suggest that bulk MgB2 prepared by the liquid Mg infiltration technique is particularly promising for manufacturing resonant cavities operating at microwave frequencies.