Search results for "Monte Carlo method."

Computer Simulation Studies of Chain Dynamics in Polymer Brushes

2012

Center-of-mass and single monomer motion in grafted chains comprising a strongly stretched polymer brush in thermal equilibrium are studied by large scale molecular dynamics and Monte Carlo simulations of a coarse-grained model. Good solvent conditions are assumed. Our findings seriously question earlier theoretical predictions about the relaxation described by Rouse dynamics of brush coatings. Thus, the correlation functions of parallel and perpendicular components of the mean distance of the center-of-mass from the grafting site, the squared gyration radius and end-to-end distance, are found to deviate strongly from a simple exponential decay. While the relaxation times extracted from the…

Finite-size effects of Kirkwood–Buff integrals from molecular simulations

2017

The modelling of thermodynamic properties of liquids from local density fluctuations is relevant to many chemical and biological processes. The Kirkwood–Buff (KB) theory connects the microscopic structure of isotropic liquids with macroscopic properties such as partial derivatives of activity coefficients, partial molar volumes and compressibilities. Originally, KB integrals were formulated for open and infinite systems which are difficult to access with standard Molecular Dynamics (MD) simulations. Recently, KB integrals for finite and open systems were formulated (J Phys Chem Lett. 2013;4:235). From the scaling of KB integrals for finite subvolumes, embedded in larger reservoirs, with the…

Critical behavior of a tumor growth model: directed percolation with a mean-field flavor.

2012

We examine the critical behaviour of a lattice model of tumor growth where supplied nutrients are correlated with the distribution of tumor cells. Our results support the previous report (Ferreira et al., Phys. Rev. E 85, 010901 (2012)), which suggested that the critical behaviour of the model differs from the expected Directed Percolation (DP) universality class. Surprisingly, only some of the critical exponents (beta, alpha, nu_perp, and z) take non-DP values while some others (beta', nu_||, and spreading-dynamics exponents Theta, delta, z') remain very close to their DP counterparts. The obtained exponents satisfy the scaling relations beta=alpha*nu_||, beta'=delta*nu_||, and the general…

Equilibrium coverage fluctuations: a new approach to quantify reversible adsorption of proteins.

2005

Comparison of basis functions for 3D PET reconstruction using a Monte Carlo system matrix.

2012

In emission tomography, iterative statistical methods are accepted as the reconstruction algorithms that achieve the best image quality. The accuracy of these methods relies partly on the quality of the system response matrix (SRM) that characterizes the scanner. The more physical phenomena included in the SRM, the higher the SRM quality, and therefore higher image quality is obtained from the reconstruction process. High-resolution small animal scanners contain as many as 103?104 small crystal pairs, while the field of view (FOV) is divided into hundreds of thousands of small voxels. These two characteristics have a significant impact on the number of elements to be calculated in the SRM. …

Biologically inspired information processing and synchronization in ensembles of non-identical threshold-potential nanostructures.

2013

Nanotechnology produces basic structures that show a significant variability in their individual physical properties. This experimental fact may constitute a serious limitation for most applications requiring nominally identical building blocks. On the other hand, biological diversity is found in most natural systems. We show that reliable information processing can be achieved with heterogeneous groups of non-identical nanostructures by using some conceptual schemes characteristic of biological networks (diversity, frequency-based signal processing, rate and rank order coding, and synchronization). To this end, we simulate the integrated response of an ensemble of single-electron transisto…

A Simple Monte Carlo Model of a Hot Carrier Cell

2017

In the present work, a simplified model of a hot carrier cell is examined at different energy levels of carrier collection. Incident photons, Monte Carlo generated by employing the ASTM G173–03 data set, are accounted for individually as they interact with the cell. The hot carrier cells are examined in a transient state caused by a flash of photons with AM1.5 spectrum. Excess photon energy is recycled giving a form of thermalization of hot carriers. The sensitivity of contact variables and the device band gap on cell efficiency, has been studied.

Air Traffic, Boarding and Scaling Exponents

2014

The air traffic is a very important part of the global transportation network. In distinction from vehicular traffic, the boarding of an airplane is a significant part of the whole transportation process. Here we study an airplane boarding model, introduced in 2012 by Frette and Hemmer, with the aim to determine precisely the asymptotic power–law scaling behavior of the mean boarding time 〈t b 〉 and other related quantities for large number of passengers N. Our analysis is based on an exact enumeration for small system sizes N ≤ 14 and Monte Carlo simulation data for very large system sizes up to \(N = 2^{16} = 65,536\). It shows that the asymptotic power–law scaling 〈t b 〉 ∝ N α holds with…

Urban runoff modelling uncertainty: Comparison among Bayesian and pseudo-Bayesian methods

2009

Urban stormwater quality modelling plays a central role in evaluation of the quality of the receiving water body. However, the complexity of the physical processes that must be simulated and the limited amount of data available for calibration may lead to high uncertainty in the model results. This study was conducted to assess modelling uncertainty associated with catchment surface pollution evaluation. Eight models were compared based on the results of a case study in which there was limited data available for calibration. Uncertainty analysis was then conducted using three different methods: the Bayesian Monte Carlo method, the GLUE pseudo-Bayesian method and the GLUE method revised by m…

Parallelization of adaptive MC integrators

1997

Monte Carlo (MC) methods for numerical integration seem to be embarassingly parallel on first sight. When adaptive schemes are applied in order to enhance convergence however, the seemingly most natural way of replicating the whole job on each processor can potentially ruin the adaptive behaviour. Using the popular VEGAS-Algorithm as an example an economic method of semi-micro parallelization with variable grain-size is presented and contrasted with another straightforward approach of macro-parallelization. A portable implementation of this semi-micro parallelization is used in the xloops-project and is made publicly available.