Search results for "Computation"
showing 10 items of 7362 documents
Analytic evaluation of Raman intensities in coupled-cluster theory
2007
We present the first implementation for the analytic calculation of polarizability derivatives using coupled-cluster theory. These derivatives are related to the intensity of bands seen in Raman spectroscopy, and are therefore important quantities that can also be measured experimentally. The required theory of analytic third derivatives is discussed and also connected to response theory to allow the calculation of frequency-dependent quantities. This work includes the use of a string-based general coupled-cluster/configuration-interaction program which makes the calculation of Raman intensities for arbitrary coupled-cluster or configuration-interaction methods up to the full configuration-…
Solvent structure and dynamics: How relevant to molecular and quantum pharmacology?
1989
A close scrutiny of the relationship between geometric constraints and motion in a system of water molecules allows the prediction of a role of solvent dynamics in the solvent-mediated interaction between two solutes and between different parts of one solute. The predicted mechanism is cooperative, and its operation is widely supported by experiments (not only by our group) in which solvent dynamics were modulated by isotopic or cosolvent perturbations. More recent experimental work by our group and simulation work of MCY water by Fornili et al, strengthens this evidence and visualizes how an immobilized water molecule can “seed” or “pin” a high-connectivity patch of H bonds. Involvement of…
Application of small angle neutron scattering to micellar fluids
1990
Abstract In this paper we present a short overview of the application of small angle neutron scattering (SANS) to micellar fluids. In the first part of the paper a general expression of the scattering equation is derived, with particular emphasis on the approximations involved and on their practical consequences. In the second part of the paper we present six selected test cases (such as mono- and polydisperse fluids, critical fluids, shapes other than spherical, etc.) taken from our own work, to demonstrate the kind of analysis performed in each case to extract the information from SANS data.
Enhancement in the computation of gradient retention times in liquid chromatography using root-finding methods.
2019
Abstract Gradient elution may provide adequate separations within acceptably short times in a single run, by gradually increasing the elution speed. Similarly to isocratic elution, chromatograms can be predicted under any experimental condition, through strategies based on retention models. The most usual approach implies solving an integral equation (i.e., the fundamental equation of gradient elution), which has an analytical solution only for certain combinations of retention model and gradient programme. This limitation can be overcome by using numerical integration, which is a universal approach although at the cost of longer computation times. In this work, several alternatives to impr…
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…