Search results for "continuum"
showing 10 items of 477 documents
Solvent effects on the conformational preferences of model peptoids. MP2 study.
2014
The influence of aqueous environment on the main-chain conformation (ω0, ϕ, and ψ dihedral angles) of two model peptoids: N-acetyl-N-methylglycine N’-methylamide (Ac-N(Me)-Gly-NHMe) (1) and N-acetyl-N-methylglycine N’,N’-dimethylamide (Ac-N(Me)-Gly-NMe2) (2) was investigated by MP2/6-311++G(d,p) method. The Ramachandran maps of both studied molecules with cis and trans configuration of the N-terminal amide bond in the gas phase and in water environment were obtained and all energy minima localized. The polarizable continuum model was applied to estimate the solvation effect on conformation. Energy minima of the Ac-N(Me)-Gly-NHMe and Ac-N(Me)-Gly-NMe2 have been analyzed in terms of the possi…
Modelling of Orientational Ordering in Lipid Monolayers
1993
Lipid monolayers at high densities are modelled as rigid rods grafted to an interface at the sites of a regular lattice. The transition between the state where the rods are uniformly tilted to a disordered state with no (average) tilt is studied by computer simulation methods. For the one-dimensional model, the molecular dynamics approach is found much less suitable to equilibrate the system rather than Monte Carlo methods. Both in d=2 discretized versions of Monte Carlo codes are much more efficient than continuum Monte Carlo methods, in spite of huge storage requirements. While in d=l the transition occurs at temperature T=0 via the spontaneous creation of solitons, at d=2 a finite temper…
Old mathematical challenges: Precedents to the millennium problems
2018
The millennium problems set out by the Clay Mathematics Institute became a stimulus for mathematical research. The aim of this article is to highlight some previous challenges that were also a stimulus to finding proof for some interesting results. With this pretext, we present three moments in the history of mathematics that were important for the development of new lines of research. We briefly analyse the Tartaglia challenge, which brought about the discovery of a formula for third degree equations; Johan Bernoulli?s problem of the curve of fastest descent, which originated the calculus of variations; and the incidence of the problems posed by David Hilbert in 1900, focusing on the first…
A new sample of large angular size radio galaxies I. The radio data
2001
We present a new sample of 84 large angular size radio galaxies selected from the NRAO VLA Sky Survey. Radio sources with declination above +60 degrees, total flux density greater than 100 mJy at 1.4 GHz and angular size larger than 4 arcmin have been selected and observed with the VLA at 1.4 and 4.9 GHz. The radio observations attempt to confirm the large angular size sources and to isolate the core emission for optical identification. In this paper, the first of a series of three, we present radio maps of 79 sources from the sample and discuss the effects of the selection criteria in the final sample. 37 radio galaxies belong to the class of giants, of which 22 are reported in this paper …
A continuum damage model for functionalized graphene membranes based on atomistic simulations
2017
A continuum model for GO membranes is developed in this study. The model is built representing the membrane as a two-dimensional, heterogeneous, two-phase continuum and the constitutive behavior of each phase (graphitic or oxidized) is built based on DFTB simulations of representative patches. A hyper-elastic continuum model is employed for the graphene areas, while a continuum damage model is more adequate for representing the behavior of oxidized regions. A finite element implementation for GO membranes subjected to degradation and failure is then implemented and, to avoid localization instabilities and spurious mesh sensitivity, a simple crack band model is adopted. The developed impleme…
A DFT study of the role of Lewis acid catalysts in the mechanism of the 1,3-dipolar cycloaddition of nitrile imines towards electron-deficient acrylo…
2012
Abstract The role of the Mg complex formation in the reaction rate and regioselectivity of the 1,3-dipolar cycloaddition (13DC) reactions of nitrile imines (NIs) towards electron-deficient methacryloylpyrazolidinones has been theoretically studied using DFT methods at the B3LYP/6-31G * level. These 13DC reactions have an asynchronous concerted mechanism with a low polar character, displaying a high C regioselectivity induced by a steric repulsion between the phenyl substituent present at the C3 carbon of the NIs and the pyrazolidinone appendage present in the methacryloyl derivative, which increases with the formation of the bulky Mg–methacryloylpyrazolidinone complex. Solvent effect has be…
Exploring titanium dioxide as a new photonic platform
2019
International audience; We report the development of titanium dioxide-based waveguides for applications in the near-and mid-infrared. Thanks to embedded metal grating couplers, we demonstrate error free 10 Gbit/s optical transmissions at 1.55 and 2 µm. We also demonstrate octave-spanning supercontinuum in cm-long waveguides. We explore the way to improve such waveguides through optimized fabrication process.
Supercontinuum optimization for dual-soliton based light sources using genetic algorithms in a grid platform
2014
We present a numerical strategy to design fiber based dual pulse light sources exhibiting two predefined spectral peaks in the anomalous group velocity dispersion regime. The frequency conversion is based on the soliton fission and soliton self-frequency shift occurring during super- continuum generation. The optimization process is carried out by a genetic algorithm that provides the optimum input pulse parameters: wavelength, temporal width and peak power. This algorithm is implemented in a Grid platform in order to take advantage of distributed computing. These results are useful for optical coherence tomography applications where bell-shaped pulses located in the second near-infrared wi…
Design of All-Normal Dispersion Microstructured Optical Fiber on Silica Platform for Generation of Pulse-Preserving Supercontinuum Under Excitation a…
2017
We investigated numerically the possibility of all normal dispersion fiber design for near-infrared supercontinuum generation based on a standard air-silica microstructure. The design procedure includes finding of target dispersion profile and subsequent finding of appropriate geometrical fiber design by inverse dispersion engineering. It was shown that the tailoring of dispersion profile could increase the spectral width of generated supercontinuum while maintaining perfect spectral flatness. Conditions necessary for wide and flat supercontinuum generation as well as restrictions imposed by chosen materials were discussed. As a result of design and optimization procedure, an air-silica des…
Deep ROSAT-HRI observations of the NGC 1399/NGC 1404 region: morphology and structure of the X-ray halo
2001
We present the analysis of a deep (167 ks) ROSAT HRI observation of the cD galaxy NGC 1399 in the Fornax cluster. Using both HRI and, at larger radii, archival PSPC data, we find that the radial behavior of the X-ray surface brightness profile is not consistent with a simple Beta model and suggests instead three distinct components. We use a multi-component bidimensional model to study in detail these three components that we identify respectively with the cooling flow region, the galactic and the cluster halo. From these data we derive a binding mass distribution in agreement with that suggested by optical dynamical indicators, with an inner core dominated by luminous matter and an extende…