Search results for "modelling."

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…

Nuovi derivati della Dopamina nell’Addiction da sostanze d’abuso: studi preclinici su modelli sperimentali murini

Antibacterial drug release from a biphasic gel system: Mathematical modelling

2019

Bacterial infections represent an important drawback in the orthopaedic field, as they can develop either immediately after surgery procedures or after some years. Specifically, in case of implants, they are alleged to be troublesome as their elimination often compels a surgical removal of the infected implant. A possible solution strategy could involve a local coating of the implant by an antibacterial system, which requires to be easily applicable, biocompatible and able to provide the desired release kinetics for the selected antibacterial drug. Thus, this work focusses on a biphasic system made up by a thermo-reversible gel matrix (Poloxamer 407/water system) hosting a dispersed phase (…