Search results for " Simulation"
showing 10 items of 4034 documents
DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes
2011
Structure and energy calculations of pristine and COOH-modified model single wall carbon nanotubes (SWCNTs) of different length were performed at B3LYP/6-31G* level of theory. From 1 to 9 COOH groups were added at the end of the nanotube. The differences in structure and energetics of partially and fully functionalized SWCNTs at one end of the nanotube are observed. Up to nine COOH groups could be added at one end of (9,0) zigzag SWCNT in case of full functionalization. However, for (5,5) armchair SWCNT, the full functionalization was impossible due to steric crowding and rim deformation. The dependence of substituent attachment energy on the number of substituents at the carbon nanotube ri…
Polarization Force Fields for Peptides Implemented in ECEPP2 and MM2
2000
Abstract The empirical conformational energy program for peptides (ECEPP2) and molecular mechanics (MM2) have been used for the simulation of the For-Gly-NH2 backbone. I propose two different methods for the calculation of the polarization energy term: the polarization procedure by non-interacting induced dipoles (NID) which assumes scalar isotropic point polarizabilities and the polarization scheme by interacting induced dipoles (ID) which calculates tensor effective anisotropic point polarizabilities (method of Applequist). I present a comparative study of ECEPP2 and MM2 + polarization. I discuss molecular mechanics results including the total energy differences, partitional analyses of t…
Effective target arrangement in a deterministic scale-free graph
2010
We study the random walk problem on a deterministic scale-free network, in the presence of a set of static, identical targets; due to the strong inhomogeneity of the underlying structure the mean first-passage time (MFPT), meant as a measure of transport efficiency, is expected to depend sensitively on the position of targets. We consider several spatial arrangements for targets and we calculate, mainly rigorously, the related MFPT, where the average is taken over all possible starting points and over all possible paths. For all the cases studied, the MFPT asymptotically scales like N^{theta}, being N the volume of the substrate and theta ranging from (1 - log 2/log3), for central target(s)…
A stochastic method for robustness analysis in sorting problems
2009
ELECTRE TRI is a multiple criteria decision aiding sorting method with a history of successful real-life applications. In ELECTRE TRI, values for certain parameters have to be provided. We propose a new method, SMAA-TRI, that is based on stochastic multicriteria acceptability analysis (SMAA), for analyzing the stability of such parameters. The stability analysis can be used for deriving robust conclusions. SMAA-TRI allows ELECTRE TRI to be used with uncertain, arbitrarily distributed values for weights, the lambda cutting level, and profiles. The method consists of analyzing finite spaces of arbitrarily distributed parameter values. Monte Carlo simulation is applied in this in order to desc…
Modeling of Sensory Characteristics Based on the Growth of Food Spoilage Bacteria
2016
During last years theoretical works shed new light and proposed new hypothesis on the mechanisms which regulate the time behaviour of biological populations in different natural systems. Despite of this, the role of environmental variables in ecological systems is still an open question. Filling this gap of knowledge is a crucial task for a deeper comprehension of the dynamics of biological populations in real ecosystems. In this work we study how the dynamics of food spoilage bacteria influences the sensory characteristics of fresh fish specimens. This topic is crucial for a better understanding of the role played by the bacterial growth on the organoleptic properties, and for the quality …
BROWNIAN DYNAMICS SIMULATIONS WITHOUT GAUSSIAN RANDOM NUMBERS
1991
We point out that in a Brownian dynamics simulation it is justified to use arbitrary distribution functions of random numbers if the moments exhibit the correct limiting behavior prescribed by the Fokker-Planck equation. Our argument is supported by a simple analytical consideration and some numerical examples: We simulate the Wiener process, the Ornstein-Uhlenbeck process and the diffusion in a Φ4 potential, using both Gaussian and uniform random numbers. In these examples, the rate of convergence of the mean first exit time is found to be nearly identical for both types of random numbers.
Stochastic seismic analysis of multidegree of freedom systems
1984
Abstract A unconditionally stable step-by-step procedure is proposed to evaluate the mean square response of a linear system with several degrees of freedom, subjected to earthquake ground motion. A non-stationary modulated random process, obtained as the product of a deterministic time envelope function and a stationary noise, is used to simulate earthquake acceleration. The accuracy of the procedure and its extension to nonlinear systems are discussed. Numerical examples are given for a hysteretic system, a duffing oscillator and a linear system with several degrees of freedom.
Stochastic analysis of motorcycle dynamics
2011
Off-road and racing motorcycles require a particular setup of the suspensions to improve the comfort and the safety of the rider, maintaining a continuous contact between the road and the motorcycle (by means of the tires). Further, because of the ground roughness, in the case of offroad motorcycle, suspensions usually experience extreme and erratic excursions (suspension stroke) in performing their function. In this regard, the adoption of nonlinear devices can, perhaps, limit both the acceleration experienced by the sprung mass and the excursions of the suspensions. This leads to the consideration of asymmetric nonlinearly-behaving suspensions. This option, however, induces the difficulty…
Noise-enhanced propagation in a dissipative chain of triggers
2002
International audience; We study the influence of spatiotemporal noise on the propagation of square waves in an electrical dissipative chain of triggers. By numerical simulation, we show that noise plays an active role in improving signal transmission. Using the Signal to Noise Ratio at each cell, we estimate the propagation length. It appears that there is an optimum amount of noise that maximizes this length. This specific case of stochastic resonance shows that noise enhances propagation.
Noise Induced Phenomena in the Dynamics of Two Competing Species
2015
Noise through its interaction with the nonlinearity of the living systems can give rise to counter-intuitive phenomena. In this paper we shortly review noise induced effects in different ecosystems, in which two populations compete for the same resources. We also present new results on spatial patterns of two populations, while modeling real distributions of anchovies and sardines. The transient dynamics of these ecosystems are analyzed through generalized Lotka-Volterra equations in the presence of multiplicative noise, which models the interaction between the species and the environment. We find noise induced phenomena such as quasi-deterministic oscillations, stochastic resonance, noise …