Search results for "simulation"

Velocity field computation in bends of shallow channels

1998

A new approach for a robust solution of the fully dynamic De Saint Venant equations

2000

The Dora 2D Model: Application to a Natural Carchment in Southern Italy

2002

Coupling dynamic simulation and interactive multiobjective optimization for complex problems: An APROS-NIMBUS case study

2014

Dynamic process simulators for plant-wide process simulation and multiobjective optimization tools can be used by industries as a means to cut costs and enhance profitability. Specifically, dynamic process simulators are useful in the process plant design phase, as they provide several benefits such as savings in time and costs. On the other hand, multiobjective optimization tools are useful in obtaining the best possible process designs when multiple conflicting objectives are to be optimized simultaneously. Here we concentrate on interactive multiobjective optimization. When multiobjective optimization methods are used in process design, they need an access to dynamic process simulators, …

Effects of menu structure and touch screen scrolling style on the variability of glance durations during in-vehicle visual search tasks.

2011

The effects of alternative navigation device display features on drivers' visual sampling efficiency while searching forpoints of interest were studied in two driving simulation experiments with 40 participants. Given that the number of display items was sufficient, display features that facilitate resumption of visual search following interruptions were expected to lead to more consistent in-vehicle glance durations. As predicted, compared with a grid-style menu, searching information in a list-style menu while driving led to smaller variance in durations of in-vehicle glances, in particular with nine item displays. Kinetic touch screen scrolling induced a greater number of very short in-v…

Dangerous relationships : biases in freshwater bioassessment based on observed to expected ratios

2018

Copyright by the Ecological Society of America The ecological assessment of freshwaters is currently primarily based on biological communities and the reference condition approach (RCA). In the RCA, the communities in streams and lakes disturbed by humans are compared with communities in reference conditions with no or minimal anthropogenic influence. The currently favored rationale is using selected community metrics for which the expected values (E) for each site are typically estimated from environmental variables using a predictive model based on the reference data. The proportional differences between the observed values (O) and E are then derived, and the decision rules for status ass…

Structural Origin of Metal Specificity in Isatin Hydrolase from Labrenzia aggregata Investigated by Computer Simulations.

2017

We performed quantum-chemical calculations, ab initio molecular dynamics, hybrid quantum mechanics/molecular mechanics (QM/MM) and enhanced sampling metadynamics simulations to investigate the origin of metal specificity in isatin hydrolase from Labrenzia aggregata. The peculiar octahedral binding geometry of the Mn2+ ion in the Michaelis complex includes both the isatin substrate and the catalytic water within the first coordination shell of the cation. Our calculations show that the same arrangement of the ligands cannot be efficiently achieved in the presence of other small divalent metal cations such as Zn2+ or Cu2+ . On the contrary, bulkier alkaline-earth cations such as Mg2+ , which …

Nitrated Fatty Acids Modulate the Physical Properties of Model Membranes and the Structure of Transmembrane Proteins

2017

Nitrated fatty acids (NO2 -FAs) act as anti-inflammatory signal mediators, albeit the molecular mechanisms behind NO2 -FAs' influence on diverse metabolic and signaling pathways in inflamed tissues are essentially elusive. Here, we combine fluorescence measurements with surface-specific sum frequency generation vibrational spectroscopy and coarse-grained computer simulations to demonstrate that NO2 -FAs alter lipid organization by accumulation at the membrane-water interface. As the function of membrane proteins strongly depends on both, protein structure as well as membrane properties, we consecutively follow the structural dynamics of an integral membrane protein in presence of NO2 -FAs. …

EPR/ALANINE PELLETS WITH LOW Gd CONTENT FOR NEUTRON DOSIMETRY

2013

This paper reports on results obtained by electron paramagnetic resonance (EPR) measurements and Monte Carlo (MC) simulation on a blend of alanine added with low content of gadolinium oxide (5 % by weight) to improve the sensitivity to thermal neutron without excessively affecting tissue equivalence. The sensitivity is enhanced by this doping procedure of more an order of magnitude. The results are compared with those obtained with the addition of boric acid (50 % by weight) where boron is in its natural isotopic composition in order to produce low-cost EPR dosemeters. The gadolinium addition influences neutron sensitivity more than the boron addition. The presence of additives does not sub…

Adsorption and desorption surface dynamics of gaseous adsorbate on silicate-1 by molecular dynamics simulation

2013

The dynamics of adsorption and desorption of gaseous molecules on the external surface of a crystal and a membrane of zeolite silicate-1 is investigated by molecular dynamics simulation. The gases ...