Search results for "computational"
showing 10 items of 5884 documents
Theoretical study of oligomeric alumatranes present in the chemistry of materials from micro to mesoporous molecular sieves and alumina composites
2008
Quantum chemical calculations using density functional theory have been carried out to investigate molecular precursors based on alumatranes which are one of the components with silatranes for the preparation of mesoporous aluminosilicate materials. In the same way, some oligomeric alumatranes of this study take part in chemical syntheses related to materials such as zeolites and alumina composite. Gas phase and solution equilibrium geometries of the alumatrane precursors were fully optimized at B3LYP level, modeling solvent effects using a self-consistent reaction field (SCRF). From these optimized geometries, calculations of the 1 H, 13 C and 27 Al NMR chemical shifts at GIAO/B3LYP/6-31G(…
On the a posteriori error analysis for linear Fokker-Planck models in convection-dominated diffusion problems
2018
This work is aimed at the derivation of reliable and efficient a posteriori error estimates for convection-dominated diffusion problems motivated by a linear Fokker-Planck problem appearing in computational neuroscience. We obtain computable error bounds of the functional type for the static and time-dependent case and for different boundary conditions (mixed and pure Neumann boundary conditions). Finally, we present a set of various numerical examples including discussions on mesh adaptivity and space-time discretisation. The numerical results confirm the reliability and efficiency of the error estimates derived.
Performance improvement of a Savonius water rotor with novel blade shapes
2021
Abstract Savonius water rotor is a prominent drag based turbine able to extract energy available in flowing water with low velocity like river streams, tidal currents or other man made water canals. However, in view of its low performance, an enhanced design of the rotor blades is necessary to better its efficiency. Therefore, the present study aims to improve the efficiency of Savonius rotor by changing the blade design. Different blade shapes were investigated numerically using computational fluid dynamics (CFD). Using conventional design, the peak power coefficient was found to be 0.166 at tip-speed ratio of 0.78. However, the peak power coefficient reaches 0.184 using the optimal blade …
Theoretical study on hydrogen storage capacity of expanded h-BN systems
2017
In this work, the hydrogen storage capacity of the expanded hexagonal Boron Nitride (eh-BN) systems has been presented. We have employed a new equation of state (EOS) for hydrogen gas to figure out the hydrogen density distribution profiles in the eh-BN systems. In this regard, the environmental conditions (i.e., temperature and pressure) are considered in the prediction procedure using DFT single point calculations. The eh-BN systems with different layer spacings are studied by PBE method with consideration of the long range dispersion corrections. On account of the in-plane polar bonds, a series of adsorption positions are considered. Additionally, the adsorption energy and hydrogen densi…
Electron crystallography and non-linear optics
1999
Electron crystallography can be used to obtain specific information about molecular parameters such as the polarisability, dipole moment, and hyperpolarisability. In this, work we show how a combination of quantum mechanics and simulation methods can be used to solve several unknown organic structures and how the calculated molecular parameters can be used to predict the corresponding physical properties of the crystals.
A further exploration of a nucleophilicity index based on the gas-phase ionization potentials
2008
An empirical nucleophilicity index based on the gas-phase ionization potentials has been recently shown to be useful categorizing and settling the nucleophilicity power of a series of captodative ethylenes reacting in cycloaddition reactions (L.R. Domingo, E. Chamorro, P. Perez, Journal of Organic Chemistry 73 (2008) 4615–4624). In the present work, the applicability of such model is tested within a broader series of substituted alkenes, substituted aromatic compounds and simple nucleophilic molecules. This index obtained within a Koopman’s theorem framework has been evaluated here in both gas and solution phases for several well-known nucleophiles. These results are found to be linearly co…
On the mechanisms involved in the tensile strength of a dissimilar Ti6Al4V/316L laser welded assembly
2021
International audience; The aim of the present work is to analyze the thermomechanical behavior of dissimilar laser seams by means of FE modeling. The case of a Ti6Al4V/316L assembly with vanadium insert was considered. Effective mechanical properties of the main materials and cords were first estimated from NHT measurements. Modeling of the double pass laser welding process was performed first by considering shrinking of the two weld seams during manufacturing, to get the residual stress state in the welded assembly. Modeling of the tensile test was performed in a second step to study the assembly behavior during loading. In these modeling results, the mesh was the cross-section of the mic…
Thermal conductivity of disperse insulation materials and their mixtures
2017
Development of new, more efficient thermal insulation materials is a key to reduction of heat losses and contribution to greenhouse gas emissions. Two innovative materials developed at Thermeko LLC are Izoprok and Izopearl. This research is devoted to experimental study of thermal insulation properties of both materials as well as their mixture. Results show that mixture of 40% Izoprok and 60% of Izopearl has lower thermal conductivity than pure materials. In this work, material thermal conductivity dependence temperature is also measured. Novel modelling approach is used to model spatial distribution of disperse insulation material. Computational fluid dynamics approach is also used to est…
A computational framework for low-cycle fatigue in polycrystalline materials
2021
Abstract A three-dimensional framework for low-cycle fatigue analysis of polycrystalline aggregates is proposed in this work. First, a cohesive law coupling plasticity and damage is developed for modelling cycle-by-cycle degradation of material interfaces up to complete de-cohesion and failure. The law may model both quasi-static degradation under increasing monotonic load and degradation under cyclic loading, through a coupled plasticity-damage model whose activation and flow rules are formulated in a thermodynamically consistent framework. The proposed interface laws have been then implemented and coupled with a multi-region boundary element formulation, with the aim of analysing low-cycl…
The interphase model applied to the analysis of masonry structures
2014
Abstract Masonry material presents a mechanical response strongly dependent on the static and kinematic phenomena occurring in the constituents and at their joints. At the mesoscopic level the interaction between the units is simulated by means of specific mechanical devices such as the zero thickness interface model where the contact tractions and the displacement discontinuities are the primary static and kinematic variables respectively. In many cases the joint response depends also on internal stresses and strains within the interface layer adjacent to the joint interfaces. The introduction of internal stresses and strains leads to the formulation of the interphase model, a sort of enha…