Search results for "Function"

An Overview of Functionalized Graphene Nanomaterials for Advanced Applications

2021

Interest in the development of graphene-based materials for advanced applications is growing, because of the unique features of such nanomaterials and, above all, of their outstanding versatility, which enables several functionalization pathways that lead to materials with extremely tunable properties and architectures. This review is focused on the careful examination of relationships between synthetic approaches currently used to derivatize graphene, main properties achieved, and target applications proposed. Use of functionalized graphene nanomaterials in six engineering areas (materials with enhanced mechanical and thermal performance, energy, sensors, biomedical, water treatment, and c…

Growth of two-dimensional Au patches in graphene pores : a density-functional study

2016

Grafeenin löytämisen myötä kaksiulotteisten (2D) materiaalien tutkimus on edennyt huomattavasti viimeisen vuosikymmenen aikana. Myös 2D-metalleja on tutkittu, ja esimerkiksi atominpaksuinen rautakerros on onnistuttu kokeellisesti luomaan grafeenin reunalle. Metalleista erityisesti kullan on havaittu käyttäytyvän hyvin eri tavalla nanomittakaavassa. Tässä Pro gradu -tutkielmassa on simuloitu kaksiulotteisten kultasaarekkeiden kasvua grafeenin reunalle tiheysfunktionaaliteoriaa (DFT) käyttämällä. Tavoitteena oli selvittää, kuinka kulta-atomit kulkeutuvat grafeenin pintaa pitkin lopulta reunalle, ja asettuvatko kulta-atomit kaksiulotteisesti samaan tasoon grafeenin kanssa. Tulosten perusteella…

Many-body Green's function theory for electron-phonon interactions: ground state properties of the Holstein dimer

2015

We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong whereas at smaller interactions only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron de…

Balance equations-based properties of the Rabi Hamiltonian

2014

A stationary physical system satisfies peculiar balance conditions involving mean values of appropriate observables. In this paper we show how to deduce such quantitative links, named balance equations, demonstrating as well their usefulness in bringing to light physical properties of the system without solving the Schrodinger equation. The knowledge of such properties in the case of Rabi Hamiltonian is exploit to provide arguments to make easier the variational engineering of the ground state of this model.

Comparison between the MHFEM formulation and a 2nd spatial order FV formulation of the linear ground problem

2008

Comparison of different 2nd order formulations for the solution of the 2D groundwater flow problem over irregular triangular meshes

2009

Mixed and Mixed Hybrid Finite Elements (MHFE) methods have been widely used in the last decade for simulation of groundwater flow problem, petroleum reservoir problems, potential flow problems, etc. The main advantage of these methods is that, unlike the classical Galerkin approach, they guarantee local and global mass balance, as well the flux continuity between inter-element sides. The simple shape of the control volume, where the mass conservation is satisfied, makes also easier to couple this technique with a Finite Volume technique in the time splitting approach for the solution of advection-dispersion problems. In the present paper, a new MHFE formulation is proposed for the solution …

Spatially dependent parton distribution functions and hard processes in nuclear collisions

2014

First measurement of the Sivers asymmetry for gluons using SIDIS data

2017

The Sivers function describes the correlation between the transverse spin of a nucleon and the transverse motion of its partons. It was extracted from measurements of the azimuthal asymmetry of hadrons produced in semi-inclusive deep inelastic scattering of leptons off transversely polarised nucleon targets, and it turned out to be non-zero for quarks. In this letter the evaluation of the Sivers asymmetry for gluons in the same process is presented. The analysis method is based on a Monte Carlo simulation that includes three hard processes: photon-gluon fusion, QCD Compton scattering and leading-order virtual-photon absorption process. The Sivers asymmetries of the three processes are simul…

Escaping scaling relationships for water dissociation at interfacial sites of zirconia-supported Rh and Pt clusters

2019

<p>Water dissociation is an important reaction involved in many industrial processes and a good model reaction for probing the activity of catalytic sites. In this computational study, the dissociation of water at interfacial sites of globally optimized ZrO2 sup- ported Pt and Rh clusters is investigated under the framework of density functional theory. Our findings demonstrate that the perimeter sites of these small clusters can activate water, but the dissociation behavior varies considerably between sites. It is shown that the studied clusters break scaling relationships for water dissociation, suggesting these catalysts may achieve activities beyond the maximum imposed by such rel…

Covalently modified halloysite clay nanotubes: synthesis, properties, biological and medical applications

2017

Halloysite (HNT) is a promising natural nanosized tubular clay mineral that has many important uses in different industrial fields. It is naturally occurring, biocompatible, and available in thousands of tons at low cost. As a consequence of a hollow cavity, HNT is mainly used as nanocontainer for the controlled release of several chemicals. Chemical modification of both surfaces (inner lumen and outer surface) is a strategy to tune the nanotube's properties. Specifically, chemical modification of HNT surfaces generates a nanoarchitecture with targeted affinity through outer surface functionalization and drug transport ability from functionalization of the nanotube lumen. The primary focus …