Search results for "Modelling"
showing 10 items of 1353 documents
Preparation and structural studies on the tBu2Sn(IV) complexes with aromatic mono- and dicarboxylic acids containing hetero {N} donor atom
2004
Nine complexes of 'Bu2Sn(IV)(2+) were obtained in the solid state with ligands containing -COOH group(s) and aromatic (N) donor atom. The binding sites of the ligands were identified by FT-IR spectroscopic measurements. It was found that in most cases the -COO- groups are co-ordinated in monodentate manner. Nevertheless, in some of our complexes, the -COO- group forms bridges between two central {Sn} atoms resulting in the formation of an oligomeric structure, a motif that is characteristic only to the nicotinate compound. These pieces of information and the rationalisation of the experimental Sn-119 Mossbauer nuclear quadrupole splittings, Delta, - according to the point charge model forma…
Imaging techniques for the vulnerable coronary plaque
2007
The goal of this article is to illustrate the main invasive and noninvasive diagnostic modalities to image the vulnerable coronary plaque, which is responsible for acute coronary syndrome. The main epidemiologic and histological issues are briefly discussed in order to provide an adequate background. Comprehensive coronary atherosclerosis imaging should involve visualization of the entire coronary artery tree and plaque characterization, including three-dimensional morphology, relationship with the lumen, composition, vascular remodelling and presence of inflammation. No single technique provides such a comprehensive description, and no available modality extensively identifies the vulnerab…
Dissecting the packing forces in mixed perfluorocarbon/aromatic co-crystals
2021
We carried out a systematic evaluation of the packing forces in co-crystals featuring monoiodo- and diiodo-perfluoroalkanes and 1,2,4-oxadiazoles through single crystal X-ray diffraction and theoretical analysis. The molecules assemble via a combination of halogen bonding and specific dispersive interactions involving the perfluorinated units. We quantitatively elucidated the nature and strength of such interactions through solid-state calculations and Hirshfeld surface analysis. One of the co-crystals, formed by two monoiodoperfluorodecane molecules, the longest perfluorinated chain ever solved at the atomic level, allowed us to fully highlight the role of fluorous interactions.
New zeolite-like RUB-5 and its related hydrous layer silicate RUB-6 structurally characterized by electron microscopy.
2020
RUB-5 and its related hydrous layer silicate RUB-6 were synthesized in the 1990s, but so far their structures have remained unknown due to their low crystallinity and disorder. The combination of 3D electron diffraction, X-ray powder diffraction, high-resolution transmission electron microscopy, structural modelling and diffraction simulations has enabled a comprehensive description of these two nanomaterials, revealng a new framework topology and a unique silica polymorph.
Finite element analysis of laser shock peening of 2050-T8 aluminum alloy
2015
Laser shock processing is a recently developed surface treatment designed to improve the mechanical properties and fatigue performance of materials, by inducing a deep compressive residual stress field. The purpose of this work is to investigate the residual stress distribution induced by laser shock processing in a 2050-T8 aeronautical aluminium alloy with both X-ray diffraction measurements and 3D finite element simulation. The method of X-ray diffraction is extensively used to characterize the crystallographic texture and the residual stress crystalline materials at different scales (macroscopic, mesoscopic and microscopic).Shock loading and materials’ dynamic response are experimentally…
Path-wise versus kinetic modeling for equilibrating non-Langevin jump-type processes
2014
We discuss two independent methods of solution of a master equation whose biased jump transition rates account for long jumps of L\'{e}vy-stable type and nonetheless admit a Boltzmannian (thermal) equilibrium to arise in the large time asymptotics of a probability density function $\rho (x,t)$. Our main goal is to demonstrate a compatibility of a {\it direct} solution method (an explicit, albeit numerically assisted, integration of the master equation) with an {\it indirect} path-wise procedure, recently proposed in [Physica {\bf A 392}, 3485, (2013)] as a valid tool for a dynamical analysis of non-Langevin jump-type processes. The path-wise method heavily relies on an accumulation of large…
Modelling mode choice for freight transport using advanced choice experiments
2015
Abstract In this paper we use advanced choice modelling techniques to analyse demand for freight transport in a context of modal choice. To this end, a stated preference (SP) survey was conducted in order to estimate freight shipper preferences for the main attributes that define the service offered by the different transport modes. From a methodological point of view, we focus on two critical issues in the construction of efficient choice experiments. Firstly, in obtaining good quality prior information about the parameters; and secondly, in the improved quality of the experimental data by tailoring a specific efficient design for every respondent in the sample. With these data, different …
Common fixed point theorems for families of occasionally weakly compatible mappings
2011
We prove some common fixed point theorems in probabilistic semi-metric spaces for families of occasionally weakly compatible mappings. We also give a common fixed point theorem for mappings satisfying an integral-type implicit relation.
Regularization of optical flow with M-band wavelet transform
2003
The optical flow is an important tool for problems arising in the analysis of image sequences. Flow fields generated by various existing solving techniques are often noisy and partially incorrect, especially near occlusions or motion boundaries. Therefore, the additional information on the scene gained from a sequence of images is usually worse. In this paper, discrete wavelet transform has been adopted in order to enhance the reliability of optical flow estimation. A generalization of the well-known dyadic orthonormal wavelets to the case of the dilation scale factor M > 2 with N vanishing moments has been used, and it has proved to be a useful regularizing tool. The advantages in the comp…
On the Quest for Defining Organisational Plasticity: A Community Modelling Experiment
2020
PurposeThis viewpoint article is concerned with an attempt to advance organisational plasticity (OP) modelling concepts by using a novel community modelling framework (PhiloLab) from the social simulation community to drive the process of idea generation. In addition, the authors want to feed back their experience with PhiloLab as they believe that this way of idea generation could also be of interest to the wider evidence-based human resource management (EBHRM) community.Design/methodology/approachThe authors used some workshop sessions to brainstorm new conceptual ideas in a structured and efficient way with a multidisciplinary group of 14 (mainly academic) participants using PhiloLab. Th…