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Virtual Simulation Group at
Atomic Scale in Materials Science


Institute of Physical Chemistry
Ilie Murgulescu

Project Summary

Atomic scale simulation (ASS-Atomic Scale Simulation) has evolved to the point where high values can accurately determine the microscopic origin of different sizes, allowing analysis of phenomena and describe common mechanisms in materials science. ASS se constituie intr-un instrumente puternic de analiza ce permite optimizari geometrice, investigari energetice, predictii de proprietati si determinari de marimi termodinamice. SSA constitute a powerful tool of analysis that allows geometry optimizations, energy investigation, prediction of thermodynamic properties and determination of sizes. We can:

• understand the essential nature of the processes at the molecular level,
• describes interatomice and intermolecular interactions,
• predict the mechanical and thermal properties
• characterize the molecular structure, crystal and surface
• establish relationships between structure and properties and
• reduces of the experimental efforts to find and characterize new systems.

ASS offers access to some experimental unapproachable sizes and energy density, electronic charge distribution and density of states. Arrange access to areas inaccessible to experimental pressure and temperature and allow analysis of the system macroscopic material parameters depending on the contribution of different areas and / or components of the investigated system. It has an interdisciplinary character, involving concepts and methods of different basic sciences (mathematics, physics, chemistry, crystallography, mineralogy, geology and biology) and in computer science (structure and interconnection of computers, operating systems, languages and programming techniques). Mature, SSA plays a role increasingly important in all areas of classical materials science and especially in areas with a strong and dynamic surface science, nanoscience, electronics, biology and drug design. Enables the direct structure-property relationship, thus providing theoretical solutions to guide development of new materials. ASS is the area that requires the greatest scientific computing resources: the more resources are greater with both methods are used to calculate more sophisticated as a high accuracy of results and is studying phenomena that occur at larger scales of space and time. Computing effort can be reduced by careful choice of theoretical methods and algorithms. ASS requires a high-performance computing environment: speed computing and large memory, digital libraries effective, running parallel.  top^

Objectivs

• Characterization of dynamic properties, structural and electronic systems of atomic / molecular small, large and massive

• Use of modeling quantum / classical and simulations to understand and predict properties of micro-systems, nano-and macroscopic 

• Development of methods / algorithms / software for modeling and multi-scale atomic, simulation and analysis in computational materials science (Computational Materials Science)

• Elucidation of fundamental structure-property relationship that links the composition, microstructure, material properties of structural defects

• Permanent improvement of infrastructure computing (hardware and software) for computational materials science

• Support (infrastructure and know-how) for individuals / groups working in computational and life sciences

• Research, Development and Innovation in international programs top^

 

Objectives	Activities
1. Documentation and configuration of computer clusters	I.1. Set cluster configuration of personal computers
	I.2. Set air conditioning system
	I.3. Study of Energy Using
2. Initialization and public auction of subcontracting electrical installation, air conditioning installation and spatial planning	II.1. Preparing documents, launch and run tenders electrical and air conditioning, spatial planning
	II.2. Contracts and reception electrical and air conditioning, spatial planning
3. Initiation and conduct of procurement of office furniture	II.3 Preparing documents, launching and running of public procurement procedures
	II.4 Complete the acquisition  Furniture
4. Initiation and conduct purchasing computers and software network components and services connecting	II.5 Preparing documents, launching and running of public procurement procedures for computer network components, software and services connecting
	II.6 Complete the public computer network components, software and services connecting
5. Installing computer networks and software setup cluster	III.1 Cluster Configuring
	III.2 Install software and applications
	III.3 Achievement website
6. Preparing minutes to verify system and the audit report ANCS	IV.1 installation media for development of parallel applications
	IV.2 Up-gradation Internet communications P1 and CO
	IV.3. Development website
	IV.4. Query ANCS minutes of preparation and audit function

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Partners

Coordonator -Institute of Physical Chemistry "Ilie Murgulescu", Romanian Academy (ICF)

·         Viorel Chihaia, Senior Researcher, Director of the Project ASSG, vchihaia@icf.ro  

 ·         Vlad T. Popa, Deputy Director ICF, vpopa@icf.ro

·         Gabriel Munteanu, Senior Researcher, gmunteanu@icf.ro

·         Rares Scurtu, Junior Researcher, rscurtu@icf.ro

·         Adrian Ghita, Junior Researcher, ghadiro@gmail.com

Partner 1 - Faculty of Automatic Control and Computers, University Polytechnic of Bucharest (UPB)

 ·         Tapus Nicolae, Pro-Rector UPB, Responsible UPB, ntapus@cs.pub.ro

·         Cristea Valentin, Professor, valentin@cs.pub.ro

·         Slusanschi Emil, Senior Researcher, emil.slusanschi@cs.pub.ro

·         Herisanu Alexandru, Junior Researcher, heri@hpc.pub.ro

Partner 2 - National Institute of Materials Physics, Magurele (NIMP)

·         Petru Palade, Senior Researcher, Responsible NIMP, palade@infim.ro

·         Ovidiu Crisan, Senior Researcher, o_crisan@infim.ro

·         Adrian-Marius Husanu, Senior Researcher, adrianhusanu@gmail.com

 

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Rezults

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Contacts

Dr. Viorel Chiahai [vchihaia @ icf.ro]
202 Splaiul Independentei St.
060021 Bucharest - 12, Romania

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  Summary Project Objectives Activities Partners Rezults Contact hpc-icf