Search results for " computational"
showing 10 items of 661 documents
Pyrene, a Test Case for Deep-Ultraviolet Molecular Photophysics
2019
We determined the complete relaxation dynamics of pyrene in ethanol from the second bright state, employing experimental and theoretical broadband heterodyne detected transient grating and two-dimensional photon echo (2DPE) spectroscopy, using pulses with duration of 6 fs and covering a spectral range spanning from 250 to 300 nm. Multiple lifetimes are assigned to conical intersections through a cascade of electronic states, eventually leading to a rapid population of the lowest long-living excited state and subsequent slow vibrational cooling. The lineshapes in the 2DPE spectra indicate that the efficiency of the population transfer depends on the kinetic energy deposited into modes requir…
Influence of bed roughness on flow and turbulence structure around a partially-buried, isolated freshwater mussel
2023
The present study uses eddy-resolving numerical simulations to investigate how bed roughness affects flow and turbulence structure around an isolated, partially-buried mussel (Unio elongatulus) aligned with the incoming flow. The rough-bed simulations resolve the flow past the exposed part of a gravel bed, whose surface is obtained from a laboratory experiment that also provides some additional data for validation of the numerical model. Results are also discussed for the limiting case of a horizontal smooth bed. Additionally, the effects of varying the level of burial of the mussel inside the substrate and the discharge through the two mussel siphons are investigated via a set of simulatio…
A fast Fourier transform based direct solver for the Helmholtz problem
2018
This article is devoted to the efficient numerical solution of the Helmholtz equation in a two‐ or three‐dimensional (2D or 3D) rectangular domain with an absorbing boundary condition (ABC). The Helmholtz problem is discretized by standard bilinear and trilinear finite elements on an orthogonal mesh yielding a separable system of linear equations. The main key to high performance is to employ the fast Fourier transform (FFT) within a fast direct solver to solve the large separable systems. The computational complexity of the proposed FFT‐based direct solver is O(N log N) operations. Numerical results for both 2D and 3D problems are presented confirming the efficiency of the method discussed…
Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on m…
2017
We re-investigate the image charge model of Iori and Corni (Iori and Corni, J. Comput. Chem. 2008, 29, 1656). We find that a simple symmetrization of their model allows to obtain quantitatively correct results for the electrostatic interaction of a water molecule with a metallic surface. This symmetrization reduces the magnitude of the electrostatic interaction to less than 10% of the total interaction energy. © 2017 Wiley Periodicals, Inc.
Optimal Heating of an Indoor Swimming Pool
2020
This work presents the derivation of a model for the heating process of the air of a glass dome, where an indoor swimming pool is located in the bottom of the dome. The problem can be reduced from a three dimensional to a two dimensional one. The main goal is the formulation of a proper optimization problem for computing the optimal heating of the air after a given time. For that, the model of the heating process as a partial differential equation is formulated as well as the optimization problem subject to the time-dependent partial differential equation. This yields the optimal heating of the air under the glass dome such that the desired temperature distribution is attained after a given…
Rapid self-healing and anion selectivity in metallosupramolecular gels assisted by fluorine-fluorine interactions.
2017
Simple ML2 [M = Fe(II), Co(II), Ni(II)] complexes obtained from a perfluoroalkylamide derivative of 4-aminophenyl-2,2′,6,2′-terpyridine spontaneously, yet anion selectively, self-assemble into gels, which manifest an unprecedented rapid gel strength recovery, viz. self-healing, and thermal rearrangement in aqueous dimethyl sulfoxide. The key factor for gelation and rheological properties emerges from the fluorine–fluorine interactions between the perfluorinated chains, as the corresponding hydrocarbon derivative did not form metallogels. The perfluoro-terpyridine ligand alone formed single crystals, while its Fe(II), Co(II) or Ni(II) complexes underwent rapid gelation leading to highly enta…
Robustness of asymmetry and coherence of quantum states
2016
Quantum states may exhibit asymmetry with respect to the action of a given group. Such an asymmetry of states can be considered as a resource in applications such as quantum metrology, and it is a concept that encompasses quantum coherence as a special case. We introduce explicitly and study the robustness of asymmetry, a quantifier of asymmetry of states that we prove to have many attractive properties, including efficient numerical computability via semidefinite programming, and an operational interpretation in a channel discrimination context. We also introduce the notion of asymmetry witnesses, whose measurement in a laboratory detects the presence of asymmetry. We prove that properly c…
Synthesis, computational evaluation and pharmacological assessment of acetylsalicylic esters as anti-inflammatory agents
2019
A convenient approach to the synthesis of alkyl esters of aspirin (ASA-OR) has been developed. The synthesis of ASA-OR has been realized in two steps: (1) direct esterification of salicylic acid with alcohols in the presence of dicyclohexylcarbodiimide to give alkyl salicylates (SAL-OR); (2) acetylation of SAL-OR with acetyl chloride to yield ASA-OR. Molecular mechanics simulations, performed to calculate the kinetic radii of several ASA-OR, indicated that the pentyl and hexyl acetylsalicylates possess the best properties to cross cell membranes. The in vitro biological tests demonstrate their anti-inflammatory activity, superimposable to that of aspirin. The results of our study suggest th…
On the Finite Element Modeling of the Lumbar Spine: A Schematic Review
2023
Finite element modelling of the lumbar spine is a challenging problem. Lower back pain is among the most common pathologies in the global populations, owing to which the patient may need to undergo surgery. The latter may differ in nature and complexity because of spinal disease and patient contraindications (i.e., aging). Today, the understanding of spinal column biomechanics may lead to better comprehension of the disease progression as well as to the development of innovative therapeutic strategies. Better insight into the spine’s biomechanics would certainly guarantee an evolution of current device-based treatments. In this setting, the computational approach appears to be a remarkable …
Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations
2019
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility for the extra electron to delocalize. Alternatively, a recent approach exploiting DFT evaluations of total energies on electronic densities optimized at the Hartree-Fock (HF) level has been reported, showing that the self-interaction-free HF densities are able to lead to an improved description of the additional electron, returning affinities in close agreement with the experiments. Nonetheless, such an approach can fail when the HF densitie…