Search results for "Computer simulation"

Reprocessed polylactide: Studies of thermo-oxidative decomposition

2012

The combustion process of virgin and reprocessed polylactide (PLA) was simulated by multi-rate linear non-isothermal thermogravimetric experiments under O2. A complete methodology that accounted on the thermal stability and emission of gases was thoroughly developed. A new model, Thermal Decomposition Behavior, and novel parameters, the Zero-Decomposition Temperatures, were used to test the thermal stability of the materials under any linear heating rate. The release of gases was monitored by Evolved Gas Analysis with in-line FT-IR analysis. In addition, a kinetic analysis methodology that accounted for variable activation parameters showed that the decomposition process could be driven by …

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…

Functional Brain Segmentation Using Inter-Subject Correlation in fMRI

2016

The human brain continuously processes massive amounts of rich sensory information. To better understand such highly complex brain processes, modern neuroimaging studies are increasingly utilizing experimental setups that better mimic daily‐life situations. A new exploratory data‐analysis approach, functional segmentation inter‐subject correlation analysis (FuSeISC), was proposed to facilitate the analysis of functional magnetic resonance (fMRI) data sets collected in these experiments. The method provides a new type of functional segmentation of brain areas, not only characterizing areas that display similar processing across subjects but also areas in which processing across subjects is h…

A method for the time-varying nonlinear prediction of complex nonstationary biomedical signals

2009

A method to perform time-varying (TV) nonlinear prediction of biomedical signals in the presence of nonstationarity is presented in this paper. The method is based on identification of TV autoregressive models through expansion of the TV coefficients onto a set of basis functions and on k -nearest neighbor local linear approximation to perform nonlinear prediction. The approach provides reasonable nonlinear prediction even for TV deterministic chaotic signals, which has been a daunting task to date. Moreover, the method is used in conjunction with a TV surrogate method to provide statistical validation that the presence of nonlinearity is not due to nonstationarity itself. The approach is t…

Separate and combined sewer systems: a long-term modelling approach

2009

Sewer systems convey mostly dry weather flow, coming from domestic and industrial sanitary sewage as well as infiltration flow, and stormwater due to meteoric precipitations. Traditionally, in urban drainage two types of sewer systems are adopted: separate and combined sewers. The former convey dry and wet weather flow separately into two different networks, while the latter convey dry and wet weather flow together. Which is the best solution in terms of cost-benefit analysis still remains a controversial subject. The present study was aimed at comparing the pollution loads discharged to receiving bodies by Wastewater Treatment Plant (WWTP) and Combined Sewer Overflow (CSO) for different ki…

Acoustic methods for measuring the porosities of porous materials incorporating dead-end pores

2013

International audience; The acoustic properties of porous materials containing dead-end (DE) pores have been proposed by Dupont et al. [J. Appl. Phys. 110, 094903 (2011)]. In the theoretical description, two physical parameters were defined (the dead-end porosity and the average length of the dead-end pores). With the knowledge of the open porosity (measured with non-acoustic methods), and the measurement of kinematic porosity (also called the Biot porosity in this article), it is possible to deduce the dead-end porosity. Two acoustic methods for measuring the Biot porosity for a wide range of porosities are proposed. These methods are based on acoustic transmission and on the low and high …

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

2005

First-principles simulations of hydrogen peroxide formation catalyzed by small neutral gold clusters.

2009

Energetics and dynamical pathways for hydrogen peroxide formation from H(2) and O(2) bound to neutral gold dimers and tetramers have been investigated by applying several strategies: T = 0 K geometry optimizations, constrained Car-Parrinello molecular dynamics simulations at T = 300 K and metadynamics at T = 300 K. The competing reaction channels for water and hydrogen peroxide formation have been found and characterized. In each case, the reaction barriers for Au cluster catalyzed proton transfer are less than 1 eV. Water formation is a competitive reaction channel, and the relative weight of H(2)O and H(2)O(2) products may depend on the chosen Au cluster size. Dynamic simulations demonstr…

Global retention models and their application to the prediction of chromatographic fingerprints

2020

Abstract The resolution of samples containing unknown compounds of different nature, or without standards available, as is the case of chromatographic fingerprints, is still a challenge. Possibly, the most problematic aspect that prevents systematic method development is finding models that describe without bias the retention behaviour of the compounds in the samples. In this work, the use of global models (able to describe the whole sample) is proposed as an alternative to the use of individual models for each solute. Global models contain parameters that are specific for each solute, while other parameters ‒related to the column and solvent‒ are common for all solutes. A special regressio…

Scrutiny of annexin A1 mediated membrane-membrane interaction by means of a thickness shear mode resonator and computer simulations.

2004

The dissipational quartz crystal microbalance (D-QCM) technology was applied to monitor the adsorption of vesicles to membrane-bound annexin A1 by simultaneously reading out the shifts in resonance frequency and dissipation. Solid-supported membranes (SSMs) composed of a chemisorbed octanethiol monolayer and a physisorbed 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine/1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoserine monolayer were immobilized on the gold electrode of a 5 MHz quartz plate. Adsorption and desorption of annexin A1 to the SSM was followed by means of the QCM technique. After nonbound annexin A1 was removed from solution, the second membrane binding was monitored by the D-QCM t…