Search results for "Computer simulation"

Microscopic verification of dynamic scaling in dilute polymer solutions: A molecular-dynamics simulation

1991

The dynamics of a single polymer chain immersed in a large number of solvent particles is studied by molecular dynamics. This is the first simulation where chain length (30, 40, and 60 monomers) and statistical accuracy are sufficient to test the predictions of the Zimm model as a result of the particle-particle interactions: The short-time diffusion constant is in good agreement with the Kirkwood prediction, and the monomer motions exhibit the expected dynamic scaling. The long-range hydrodynamic interaction requires a data analysis that explicitly includes the periodic images via Ewald sums.

Bending of flexible magnetic rods.

2004

The flexible inextensible magnetic rod model is applied for the study of bending and buckling deformations of the paramagnetic particle chains linked by polymer molecules. It is shown that the existing experimental results can be reasonably well described by this model which takes into account the normal magnetic forces arising at chain bending deformation. By matching the experimentally observed shapes with our numerical simulation results different physical properties of the linked paramagnetic particle chains are determined.

Simulations of phase transitions in macromolecular systems

2002

Abstract The study of phase transitions in concentrated solutions and melts of flexible or stiff polymers is a computational challenge for computer simulations, since already a single polymer coil exhibits nontrivial structure from the scale of a chemical bond (1 A) to the coil radius (100 A), and for the simulation of collective phenomena huge simulation boxes containing many polymers are required. A strategy to deal with this problem is the use of highly coarse-grained models on a lattice, such as the bond fluctuation model. Several studies employing such models will be briefly reviewed, e.g.: temperature-driven isotropic-nematic phase transition in concentrated solutions of semiflexible …

Modelling the evolution of cognitive styles.

2019

Abstract Individuals consistently differ in behaviour, exhibiting so-called personalities. In many species, individuals differ also in their cognitive abilities. When personalities and cognitive abilities occur in distinct combinations, they can be described as ‘cognitive styles’. Both empirical and theoretical investigations produced contradicting or mixed results regarding the complex interplay between cognitive styles and environmental conditions. Here we use individual-based simulations to show that, under just slightly different environmental conditions, different cognitive styles exist and under a variety of conditions, can also co-exist. Co-existences are based on individual speciali…

Density functional/molecular dynamics simulations of phase-change materials

2013

Sobre substitució lingüística i autòmats cel.lulars (SLAC): decurs de la investigació

2010

Hem optat per focalitzar la nostra investigació, tot i l'ampla aplicabilitat de la recerca, en la detecció del futur de la nostra llengua a partir dels pressupòsits de la Psicologia Social Computacional. I això mitjançant la utilització de la simulació informàtica, basada en els autòmats cel·lulars, que ha donat els primers resultats que presentem i explicitem en la nostra aportació a l'ANUARI. Així, hi abordem el futur de la llengua pròpia a partir de la conducta referida als parlants del País Valencià i amb la intenció d'esbrinar la reversió de la substitució lingüística.

Centile estimation for a proportion response variable.

2015

This paper introduces two general models for computing centiles when the response variable Y can take values between 0 and 1, inclusive of 0 or 1. The models developed are more flexible alternatives to the beta inflated distribution. The first proposed model employs a flexible four parameter logit skew Student t (logitSST) distribution to model the response variable Y on the unit interval (0, 1), excluding 0 and 1. This model is then extended to the inflated logitSST distribution for Y on the unit interval, including 1. The second model developed in this paper is a generalised Tobit model for Y on the unit interval, including 1. Applying these two models to (1-Y) rather than Y enables model…

Direct Measurement of Mammographic X-Ray Spectra with a Digital CdTe Detection System

2012

In this work we present a detection system, based on a CdTe detector and an innovative digital pulse processing (DPP) system, for high-rate X-ray spectroscopy in mammography (1–30 keV). The DPP system performs a height and shape analysis of the detector pulses, sampled and digitized by a 14-bit, 100 MHz ADC. We show the results of the characterization of the detection system both at low and high photon counting rates by using monoenergetic X-ray sources and a nonclinical X-ray tube. The detection system exhibits excellent performance up to 830 kcps with an energy resolution of 4.5% FWHM at 22.1 keV. Direct measurements of clinical molybdenum X-ray spectra were carried out by using a pinhole…

Design and experimental validation of a generic model for combinatorial assembly of DNA tiles into 1D-structures.

2010

Abstract Background Quantitative modeling of the self-assembly of DNA tiles leading either to defined end-products or distribution of biopolymers is of practical importance for biotechnology and synthetic biology. Methods The combinatorial process describing tile assembly was implemented into a generic algorithm allowing quantitative description of the population of significant species accumulating during the reaction course. Experimental formation and characterization by optical and electrophoresis approaches of copolymers resulting from the self-assembly of a limited number of half-complementary tiles were used to define and validate generic rules allowing definition of model parameters. …

A geometrical framework for f –statistics

2020

AbstractA detailed derivation of the f–statistics formalism is made from a geometrical framework. It is shown that the f–statistics appear when a genetic distance matrix is constrained to describe a four population phylogenetic tree. The choice of genetic metric is crucial and plays an outstanding role as regards the tree–like–ness criterion. The case of lack of treeness is interpreted in the formalism as presence of population admixture. In this respect, four formulas are given to estimate the admixture proportions. One of them is the so–called f4–ratio estimate and we show that a second one is related to a known result developed in terms of the fixation index FST. An illustrative numerica…