Search results for "Computational physics"
showing 10 items of 725 documents
Inverse simulated annealing: Improvements and application to amorphous InSb
2014
An improved inverse simulated annealing method is presented to determine the structure of complex disordered systems from first principles in agreement with available experimental data or desired predetermined target properties. The effectiveness of this method is demonstrated by revisiting the structure of amorphous InSb. The resulting network is mostly tetrahedral and in excellent agreement with available experimental data.
NEW SPECTROSCOPIC DATA FOR DIAGNOSTICS OF LOW TEMPERATURE PLASMAS
2003
Molecular structure and multi-body potential of mean force in silica-polystyrene nanocomposites
2018
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles (NPs) in a melt. Specifically, we consider Silica NPs bare or grafted with Polystyrene chains, aiming to shed light on the interactions among free and grafted chains affecting the dispersion of NPs in the nanocomposite. The proposed hybrid models show good performances in catching the local structure of the chains, and in particular their density profiles, documenting the existence of the "wet-brush-to-dry-brush" transition. By using these models, the PMF b…
Analytic JV-Characteristics of Ideal Impurity PV-Cells
2017
In this article the mathematical modeling of idealized impurity photovoltaic cells is greatly simplified through the derivation of analytic JV-characteristics. The resulting expressions are also facilitating the intuitive understanding of such photovoltaic devices. The new model is used to investigate the sensitivity of impurity photovoltaic cells to the absorption band width, the impurity related absorptivity and the external radiative efficiency. It is found that impurities with narrow absorption bands or low absorptivity can greatly reduce the efficiency of the device, even if they are fully radiative and have energy levels situated at optimal positions in the band gap. It is also found …
The effects of linearly increasing flip angles on 3D inflow MR angiography
1994
As recently demonstrated, spin saturation effects in 3D time-of-flight (TOF) MR angiography (MRA) can be reduced by using RF pulses with linearly increasing flip angles (ramp pulses) in the main direction of flow. We developed a model for calculating the signal distribution of proton flow within the excitation volume (slab) for different ramp slopes and compared the results with the measured distribution for the lower-leg arteries. The ramp pulses were generated using the Fourier transformation of the desired excitation profiles. With a bandwidth of 6 kHz and a pulse length of 2.56 ms satisfactory ramps with variable slopes were generated and applied in a standard flow-compensated 3D FISP s…
CARS methane spectra: Experiments and simulations for temperature diagnostic purposes
2007
International audience; CARS laboratory experiments were done in the 2905-2925 cm(-1) range, in the vicinity of the v, band of the methane molecule, for pressures ranging from I to 50 bar, and temperatures up to 1100 K. These experiments were carried out in order to retrieve the pressure evolution of the CH4 spectrum, as well as to confirm its temperature dependance. After a brief recall on the theory used to compute pressure broadening coefficients and relaxation rates, we consider the v(3) and v(4) infrared bands of methane for benchmark calculations purposes. Next, we present recent experimental CARS spectra and calculated ones. Lastly, we discuss flame experiments as well as comparisons…
On-surface synthesis on a bulk insulator surface
2018
On-surface synthesis has rapidly emerged as a most promising approach to prepare functional molecular structures directly on a support surface. Compared to solution synthesis, performing chemical reactions on a surface offers several exciting new options: due to the absence of a solvent, reactions can be envisioned that are otherwise not feasible due to the insolubility of the reaction product. Perhaps even more important, the confinement to a two-dimensional surface might enable reaction pathways that are not accessible otherwise. Consequently, on-surface synthesis has attracted great attention in the last decade, with an impressive number of classical reactions transferred to a surface as…
Simulation of H- ion source extraction systems for the Spallation Neutron Source with Ion Beam Simulator.
2012
A three-dimensional ion optical code IBSimu, which is being developed at the University of Jyväskylä, features positive and negative ion plasma extraction models and self-consistent space charge calculation. The code has been utilized for modeling the existing extraction system of the H(-) ion source of the Spallation Neutron Source. Simulation results are in good agreement with experimental data. A high-current extraction system with downstream electron dumping at intermediate energy has been designed. According to the simulations it provides lower emittance compared to the baseline system at H(-) currents exceeding 40 mA. A magnetic low energy beam transport section consisting of two sole…
Features of randomized electric-field assisted domain inversion in lithium tantalate
2011
We report on bulk and guided-wave second-harmonic generation via random Quasi-Phase-Matching in Lithium Tantalate. By acquiring the far-field profiles at several wavelengths, we extract statistical information on the distribution of the quadratic nonlinearity as well as its average period, both at the surface and in the bulk of the sample. By investigating the distribution in the two regions we demonstrate a non-invasive approach to the study of poling dynamics.
Monte Carlo calculation of dose rate distributions around 0.5 and 0.6 mm in diameter 192Ir wires
1999
Monte Carlo simulations of absolute dose rate in liquid water are presented in the form of away-along tables for 1 and 5 cm 192 Ir wires of 0.5 and 0.6 mm diameter. Simulated absolute dose rate values can be used as benchmark data to verify the calculation results of treatment planning systems or directly as input data for treatment planning. Best fit value of an attenuation coefficient suitable for use in Sievert integral-type calculations has been derived based on Monte Carlo simulation results. For the treatment planning systems that are based on the TG43 formalism we have also computed the required dosimetry parameters.