Search results for " Simulation"

Off-lattice models

2005

A Monte Carlo Simulation of the Stillinger-Weber Model for Si-Ge Alloys

1994

ABSTRACTThe bulk phase behavior of silicon-germanium alloys is investigated by means of a constant pressure Monte Carlo simulation of the Stillinger-Weber potential in the semi-grand-canonical ensemble. At low temperatures, Si and Ge phase separate into a Si-rich phase and a Ge-rich phase. The two-phase region is terminated by a critical point whose nature is investigated thoroughly by the multihistogram method combined with finite size scaling analysis. These results showed that the critical behavior of the alloy belongs to the mean field universality class, presumably due to the elastic degrees of freedom. We have also studied the structural properties of the mixture and found that the li…

Analysis of multilayer adsorption models without screening

1991

A class of recently introduced irreversible multilayer adsorption models without screening is analysed. The basic kinetic process of these models leads to power law behaviour for the decay of the jamming coverage as a function of height. The authors find the exact value for the power law exponent. An approximate analytical treatment of these models and previous Monte Carlo simulations are found to be in good agreement.

Crossover scaling in semidilute polymer solutions: a Monte Carlo test

1991

Fluvial eco-hydraulics and morphodynamics: New insights and challenges

2015

The paper concerns the mechanisms underlying the distribution of the bed shear stress in meandering bends. Literature indicates that cross-stream circulation strongly affects the redistribution of the downstream velocity, but the feedback between them is still poorly understood. The aim of this paper is to gain some insight into how the momentum transport by cross-stream circulation contributes to the bed shear stress redistribution. Experimental analysis, based on a detailed dataset collected in a large-amplitude meandering laboratory flume, is presented. From these data an evaluation is made of the terms in the depth-averaged momentum equations and the analysis is especially devoted to te…

Variable Step Size P&O Algorithms for Coalescing Pump/Deoiling Hydrocyclone Produced Water Treatment System

2020

This paper presents three variable step size P&O algorithms for optimizing the separation efficiency of a coalescing pump/deoiling hydrocyclone produced water treatment system. By continuously adjusting the pumping pressure, and subsequently the coalescing effect, the algorithms are used to minimize the oil concentration downstream the hydrocyclone. Due to the variable step size, the algorithms react rapidly to changes in the upstream produced water characteristics, at the same time as they reduce (or eliminate) steady-state oscillations. Based on both simulation and experimental testing, the study discusses advantages and disadvantages of the algorithms.

New relations between professional and work’s organizations introduced by computer applications, special vessel case study

2019

At present time the project of a naval vehicle, where with the word project we refer to all the process of design and manufacturing, especially when the vehicle offers special formal and performance characteristics, involves a number of operators that has been increasing considerably in recent decades, and this increased complexity can be correlated with dimensional and typological growth of many categories of ships. Simultaneously we are witnessing a complete new project approach, where the possibility given by the computer contribution to represent processes and results becomes crucial. The paper aims to investigate the consequences of this progress in the organization of the project and …

Metal complex-DNA binding: Insights from molecular dynamics and DFT/MM calculations.

2012

Molecular dynamics (MD) simulations, followed by density functional theory/molecular mechanics (DFT/MM) calculations, provided a detailed structure of the binding site between the cationic metallointercalator (dipyrido [3,2-a:2',3'-c]phenazine)(glycinato)copper(II), [Cu(gly)(dppz)](+), and the two dodeca-deoxynucleotide duplexes [dodeca(dG-dC)]2 and [dodeca(dA-dT)]2. Three simultaneous DNA binding types were detected in the fully optimized DFT/MM structures: 1) metal coordination through exocyclic oxygen atoms of nitrogen bases; 2) intercalation of the dppz chromophore between stacked Watson-Crick AT-AT and GC-GC bases; and 3) hydrogen bonding between the glycinato ligand and amine groups o…

N- and O-methylation of sphingomyelin markedly affects its membrane properties and interactions with cholesterol

2011

We have prepared palmitoyl sphingomyelin (PSM) analogs in which either the 2-NH was methylated to NMe, the 3-OH was methylated to OMe, or both were methylated simultaneously. The aim of the study was to determine how such modifications in the membrane interfacial region of the molecules affected interlipid interactions in bilayer membranes. Measuring DPH anisotropy in vesicle membranes prepared from the SM analogs, we observed that methylation decreased gel-phase stability and increased fluid phase disorder, when compared to PSM. Methylation of the 2-NH had the largest effect on gel-phase instability (T(m), was lowered by similar to 7 degrees C). Atomistic molecular dynamics simulations sho…

Thermal evolution of the CO stretching band in carboxy-myoglobin in the light of neutron scattering and molecular dynamics simulations

2008

Abstract As it is well known, the thermal behaviour of the CO stretching band in MbCO reflects the interconversion among protein’s taxonomic and lower tier substates. We compare here FTIR data on the thermal behaviour of the CO stretching band in MbCO embedded in non-liquid, water–trehalose matrixes, and neutron scattering data on dry and hydrated proteins and nucleic acids. The comparison, also in the light of simulative data, gives relevant information on the relationship between the mean square displacements of hydrogen atoms and the heme pocket thermal rearrangements in MbCO, as experienced by the bound CO, in the temperature region 100–200 K, and at higher temperature when large scale …