Search results for " modeling"
showing 10 items of 2411 documents
Monte Carlo Simulation of Crystal-Liquid Phase Coexistence
2016
When a crystal nucleus is surrounded by coexisting fluid in a finite volume in thermal equilibrium, the thermodynamic properties of the fluid (density, pressure, chemical potential) are uniquely related to the surface excess free energy of the nucleus. Using a model for weakly attractive soft colloidal particles, it is shown that this surface excess free energy can be determined accurately from Monte Carlo simulations over a wide range of nucleus volumes, and the resulting nucleation barriers are completely independent from the size of the total volume of the system. A necessary ingredient of the analysis, the pressure at phase coexistence in the thermodynamic limit, is obtained from the in…
Parameters influencing the stiffness of composites reinforced by carbon nanotubes – A numerical–analytical approach
2014
Abstract Due to their high stiffness and strength, as well as their electrical conductivity, carbon nanotubes are under intense investigation as fillers in polymer matrix composites. The nature of the carbon nanotube/polymer bonding and the curvature of the carbon nanotubes may strongly reduce the reinforcing effect of the carbon nanotubes when added to a matrix to create composites. Here the effects of carbon nanotube waviness and the interaction with the matrix on the stiffness of the composite are investigated. Using a mixed numerical–analytical model, a parametric study of the waviness and volume fraction influence of CNTs on the elastic behavior of the nanocomposite is presented. The m…
Spectroscopic characterization of non-covalent CuPc-GO system. Experiment and theory
2019
Abstract In this study we report on UV-vis, IR and Raman studies of non-covalent copper phthalocyanine (CuPc) – flake graphene oxide (GO) complex in water and in the solid phase. Experimental results were supported by molecular modeling of structure, electronic and vibrational parameters for free CuPc and its 1 : 1 complexes with water, benzene, phenol, neutral and deprotonated benzoic acid. HOMO-LUMO gaps for these complexes were calculated and compared with data derived from the absorption edge of Q-band in the recorded UV-vis spectra for free CuPc and its adduct with GO in water. Small but non-negligible changes in position of spectral bands observed as result of CuPc interaction with GO…
A Comprehensive Model for the Auto-Ignition Prediction in Spark Ignition Engines Fueled With Mixtures of Gasoline and Methane-Based Fuel
2018
The introduction of natural gas (NG) in the road transport market is proceeding through bifuel vehicles, which, endowed of a double-injection system, can run either with gasoline or with NG. A third possibility is the simultaneous combustion of NG and gasoline, called double-fuel (DF) combustion: the addition of methane to gasoline allows to run the engine with stoichiometric air even at full load, without knocking phenomena, increasing engine efficiency of about 26% and cutting pollutant emissions by 90%. The introduction of DF combustion into series production vehicles requires, however, proper engine calibration (i.e., determination of DF injection and spark timing maps), a process which…
Nanoscale oxide growth on Al single crystals at low temperatures: Variable charge molecular dynamics simulations
2006
We investigate the oxidation of aluminum low-index surfaces [(100), (110), and (111)] at low temperatures (300-600 K) and three different gas pressure values. We use molecular dynamics (MD) simulations with dynamic charge transfer between atoms where the interaction between atoms is described by the Es+ potential composed of the embedded atom method (EAM) potential and an electrostatic contribution. In the considered temperature range and under different gas pressure conditions, the growth kinetics follow a direct logarithmic law where the oxide thickness is limited to a value of ∼3 nm. The fitted curves allow us to determine the temperature and the pressure dependencies of the parameters i…
X-ray micro-tomography based FEM modelling of hygroexpansion in PLA composites reinforced with birch pulp fibres
2017
This article presents a microscale modelling approach coupled with X-ray computed micro-tomography for the evaluation of material properties of polylactic acid (PLA) reinforced by birch pulp fibers under the effect of moisture. The results in terms of elastic moduli and hygroexpansion deformation were found in good agreement with the measurements taken at different levels of water uptake.
Recycled Photons Traveling Several Millimeters in Waveguides Based on CsPbBr 3 Perovskite Nanocrystals
2021
Reabsorption and reemission of photons, or photon recycling (PR) effect, represents an outstanding mechanism to enhance the carrier and photon densities in semiconductor thin films. This work demonstrates the propagation of recycled photons over several mm by integrating a thin film of CsPbBr3 nanocrystals into a planar waveguide. An experimental set-up based on a frequency modulation spectroscopy allows to characterize the PR effect and the determination of the effective decay time of outcoupled photons. A correlation between the observed photoluminescence redshift and the increase of the effective decay time is demonstrated, which grows from 3.5 to near 9 ns in the best device. A stochast…
The role of molecular oxygen in the formation of radiation-engineered multifunctional nanogels
2019
Abstract Nanogels are very promising biomedical nanodevices. The classic “radiation chemistry-based” approach to synthetize nanogels consists in the irradiation with pulsed electron beams of dilute, N2O-saturated, aqueous solutions of water-soluble polymers of the “crosslinking type”. Nanogels with controlled size and properties are produced in a single irradiation step with no recourse to initiators, organic solvents and surfactants. This paper combines experimental syntheses, performed with two e-beam irradiation setups and dose-ranges, starting from poly(N-vinyl pyrrolidone) solutions of various concentrations, both in N2O-saturated and air-saturated initial conditions, with the numerica…
Mechanical and metallurgical effects of in process cooling during friction stir welding of AA7075-T6 butt joints
2010
This paper presents the results of a combined experimental and numerical investigation focused on the effects of an in process water cooling treatment aimed at improving the final quality of friction stir welded butt joints in terms of mechanical resistance and metallurgy of the processed material. Micro and macro observations, together with the evolution of an already developed finite element tool, have been used to analyze specimens obtained under different process conditions. Water cooling was found to enhance joint strength, reducing the material softening usually observed in the thermo-mechanically affected zone area, with no detrimental effect on nugget integrity.
PET/PEN Blends of Industrial Interest as Barrier Materials. Part I. Many-Scale Molecular Modeling of PET/PEN Blends
2006
Mesoscale molecular simulations, based on parameters obtained through atomistic molecular dynamics and Monte Carlo calculations, have been used for modeling and predicting the behavior of PET/PEN blends. Different simulations have been performed in order to study and compare pure homopolymer blends with blends characterized by the presence of PET/PEN block copolymers acting as compatibilizer. A many-scale molecular modeling strategy was devised to evaluate PET/PEN blend characteristics, simulate phase segregation in pure PET/PEN blends, and demonstrate the improvement of miscibility due to the presence of the transesterification reaction products. The behavior of distribution densities and …