Diffusion Properties of Metallic Ad-atoms and Clusters on Insulating Metal Oxide Surfaces Using Molecular Dynamics Computer Simulation

Datum objave: 16.06.2011

Kategorija: Aktualno na Univerzi

Philadelphia University

Contact Person

EL-BAYYARI, Zuheir (Associate Professor)
Associate Professor of Physics
Philadelphia University

Telephone:              +96-264-799000        +96-264-799000
Fax: +96-264-799040


Project Proposal

Title: Diffusion Properties of Metallic Ad-atoms and Clusters on Insulating Metal Oxide Surfaces Using Molecular Dynamics Computer Simulation

Type Details: Molecular Dynamics (MD) technique is used in my research to investigate bulk, surface, clusters, and nanomaterial properties of transition elements. In the simulation a developed empirical many-body Potential Energy Function (PEF) that contains two- and three- body atomic interactions will be used. For bulk properties the specific heat capacity, vacancy formation energy, and point defects will be calculated. For surface properties, surface energy, surface vacancy, ad-atoms on the (001) surface and other surfaces will be investigated. For clusters and nanomaterials, the structural stability and energetics of different transition elements (n=3~100 to thousand atoms) will be investigated at low temperature, T= 1 K and other temperatures. The results obtained will then be compared to available literature values.
Along this direction, my future research plans involves expanding my research activities to include studies for the diffusion properties of metallic ad-atoms and clusters on insulating metal oxide surfaces which is still scarce, despite the crucial role of metal/metal-oxide interfaces and oxide-supported metal particles in many important applications like plasma deposited thin films in the preparation of supported oxide nanofibers. The structure and the dynamics of two dimensional and three dimensional metallic clusters absorbed on metallic substrates will be investigated. The study will include various diffusion mechanisms and will test for the following mechanisms if they are available, like Sequential hopping, or exchange displacements of individual atoms, concerted sliding, and shearing motions. The study will propose a phenomenological growth mechanism for the nanofibers through diffusion process at various controlling conditions.
Further my research plans with MD technique include an investigation for the structural and dynamical properties of small metal aggregates on both cleaned and defected metal-oxide surfaces, mainly Fe on Magnesium oxide MgO (100)

Programme (Collaboration EU R&D): FP7-NMP

Expiry Date: 2012-05-30

Workprogramme area(s)

(FP7-NMP NMP-1) Nanosciences and Nanotechnologies

(FP7-NMP NMP-1.1) Nanosciences and converging sciences

(FP7-NMP NMP-1.2) Nanotechnologies and converging technologies

(FP7-NMP NMP-1.3) Health, Safety and Environmental Impacts

(FP7-NMP NMP-2) Materials

(FP7-NMP NMP-2.1) Mastering nano-scale complexity in materials

(FP7-NMP NMP-2.2) Knowledge-based smart materials with tailored properties

(FP7-NMP NMP-2.3) Novel biomaterials and bioinspired materials

(FP7-NMP NMP-2.4) Advances in chemical technologies and materials processing

(FP7-NMP NMP-3) New production

(FP7-NMP NMP-3.1) Development and validation of new industrial models and strategies

(FP7-NMP NMP-3.2) Adaptive production systems

(FP7-NMP NMP-3.5) Exploitation of the convergence of technologies

(FP7-NMP NMP-4) Integration of technologies for industrial applications

(FP7-NMP NMP-2010-3.1-1) New industrial models for a sustainable and efficient production

(FP7-NMP GC.NMP.2010-1) Materials, technologies and processes for sustainable automotive electrochemical storage applications - Joint call.

(FP7-NMP NMP-FP7-2010-1.2-1) Novel tools integrating individual techniques for real time nanomaterials characterisation - SME

(FP7-NMP NMP-FP7-2010-1.2-2) Substitution of materials or components utilising "green nanotechnology"- SM

(FP7-NMP NMP-FP7-2010-1.3-2) Modelling toxicity behaviour of engineered nanoparticles - SM - (Coordinated call with the US)

(FP7-NMP NMP.2010.2.4-1) New materials and/or membranes for catalytic reactors

(FP7-NMP NMP.2010.2.5-1) Modelling of degradation and reliability of crystalline materials

(FP7-NMP NMP-FP7-2010-3.1-1) New industrial models for a sustainable and efficient production - SM

(FP7-NMP NMP-FP7-2010-3.4-1) Manufacturing systems for 3D-shaped, multilayered products based on flexible materials - LA

(FP7-NMP NMP-FP7-2010-4.0-1) Development of nanotechnology-based systems for detection, diagnosis and therapy for cancer - LA

(FP7-NMP NMP-FP7-2010-4.0-2) Capacity building for the development of nanotech-based multi-parameter sensors - LA

(FP7-NMP NMP-FP7-2010-4.0-4) A new generation of multi-functional fibre-based products produced by new and flexible manufacturing concepts - SME

(FP7-NMP NMP-FP7-2010-4.0-7) ERA-NET on Nanotechnologies, including Nanotoxicology

(FP7-NMP NMP-FP7-2010-4-0-9) ERA-NET on Catalysis

(FP7-NMP NMP-2010-4.0-1) Development of nanotechnology-based systems for detection, diagnosis and therapy for cancer

Target Partner

Expertise: -High Performance Computing(Expert level)
-Fortran(Expert experience)
-Physics(Expert experience)
-Unix(Advanced experience)
-Modeling(Expert experience)
-Materials Science(Advanced experience)
-Molecular Dynamics(Expert experience)
-Simulation(Expert experience)
-Igor(Intermediate experience)
-Software Development(Intermediate experience)
-Collaborative(Advanced experience)
-Consultancy(Intermediate experience)
-Training & Development(Intermediate experience)

Organisation Details

Philadelphia University

Name: Philadelphia University

Department: Basic Science and Mathematics

Address: Philadelphia University PO Box 1

Amman   19392 JORDAN

Type: Education; Research

Number of Employees: 250 -

Keywords: Molecular-Dynamics Simulation;Many-Body Potential Energy Function;Bulk;Surface;Cluster;Nanoparticles;Nanomaterials

RCN: 87173

Quality Validation Date: 2011-06-02

Update Date: 2011-06-06