Search results for "dynamics."

Combined Use of Structure Analysis, Studies of Molecular Association in Solution, and Molecular Modelling to Understand the Different Propensities of…

2021

The arrangement of hydroxyl groups in the benzene ring has a significant effect on the propensity of dihydroxybenzoic acids (diOHBAs) to form different solid phases when crystallized from solution. All six diOHBAs were categorized into distinctive groups according to the solid phases obtained when crystallized from selected solvents. A combined study using crystal structure and molecule electrostatic potential surface analysis, as well as an exploration of molecular association in solution using spectroscopic methods and molecular dynamics simulations were used to determine the possible mechanism of how the location of the phenolic hydroxyl groups affect the diversity of solid phases formed…

Development of microfluidics for sorting of carbon nanotubes

2018

Sorting of carbon nanotubes by their chirality is the current bottleneck in the way to their broad employment based on their exceptional electronic and optical properties. Despite the extensive effort, there is no known method, which would result in really pure chirality ensembles. Previously reported sorting protocols result in enrichment rather than in sorting, alter electronic structure, and suffer from low yield. This is mostly due to the statistical approach, where the nanotubes with mixed chiralities are treated as a set. In this thesis, we propose a new sorting technique based on nanotube-by-nanotube compartmelization, characterization, and sorting in a continuously running droplet-b…

Tunne- ja vuorovaikutustaidot liikuntatunnilla : opettajien ja oppilaiden kokemuksia tunne- ja vuorovaikutustaitojen käytöstä yläkoulun liikuntatunni…

2017

Tämän fenomenologis-hermeneuttiseen menetelmään perustuvan haastattelututkimuksen tarkoituksena oli tutkia liikunnanopettajien ja yläkouluikäisten tunne- ja vuorovaikutustaitoja sekä niiden käyttöä liikuntatunnilla. Tavoitteena oli tarkastella tunne- ja vuorovaikutustaitojen yhteys ryhmän kiinteyteen, miten taitoja käytetään ja toisaalta myös tunne- ja vuorovaikutustaitojen käytön haasteet. Liikuntatuntiin liittyy usein paljon vaihtelevia vuorovaikutustilanteita. Oleellista on, että tunne- ja vuorovaikutustaidot ovat opetettavissa, opittavissa ja kehittyvät harjoittelemalla – aivan kuten muutkin taidot. Tutkimuksen teoreettisessa osassa perehdyttiin aluksi ryhmän käsitteeseen sekä ryhmän pe…

Modelling flow and heat transfer in spacer-filled membrane distillation channels using open source CFD code

2013

Abstract A good understanding of the details of hydrodynamic and heat transport conditions and their impact on temperature polarisation and pressure drops is essential for optimum design of membrane distillation (MD) modules. To this end, the present work reports on initial progress in the development of a tool for 3D simulation of spacer-filled MD channels based on the open source CFD code library OpenFOAM. The paper discusses a number of modelling and implementation aspects including model geometry and computational domain, choice of boundary conditions, and discretisation schemes. The results pertaining to the effect of three different spacer types on the fluid dynamics and heat transfer…

Continuum: A spatiotemporal data model to represent and qualify filiation relationships

2013

International audience; This work introduces an ontology-based spatio-temporal data model to represent entities evolving in space and time. A dynamic phenomenon generates a complex relationship network between the entities involved in the process. At the abstract level, the relationships can be identity or topological filiations. The existence of an identity filiation depends on whether the object changes its identity or not. On the other hand, topological filiations are based exclusively on the spatial component, like in the case of growth, reduction, merging or splitting. When combining identity and topological filiations, six filiation relationships are obtained, forming a second abstrac…

Analysing spatial dynamics using cellular automata-based artificial neural networks

2015

La modélisation de l'information spatio-temporelle

2012

Understanding Urban Fabric with the OH_FET model based on Social Use, Space and Time

2008

The proposed principle for understanding the urban fabric is based on considering the town as a set of complex objects, taking a systemic approach. The town system used to study the urban fabric over large time spans is composed of three sub-systems relating to historical objects from the level of the excavation to that of the former urban space: function (social use), space (location, surface area and morphology) and time (dating, duration and chronology). The historical object is the analytical unit of the space studied. It is the Cartesian product of the three sets, Social use, Space and Time, from which it stems. On the basis of this process, the Historical Object (OH) is broken down in…

A Theoretical and Experimental Investigation of the Spectroscopic Properties of a DNA-Intercalator Salphen-Type ZnIIComplex

2014

The photophysical and DNA-binding properties of the cationic zinc(II) complex of 5-triethylammonium methyl salicylidene ortho-phenylenediiminato (ZnL 2 + ) were investi- gated by a combination of experimental and theoretical methods. DFT calculations were performed on both the ground and the first excited states of ZnL 2 + and on its possi- ble mono- and dioxidation products, both in vacuo and in selected solvents mimicked by the polarizable continuum model. Comparison of the calculated absorption and fluores- cence transitions with the corresponding experimental data led to the conclusion that visible light induces a two-elec- tron photooxidation process located on the phenylenediimi- nato…

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

2020

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind,…