Hola,
¿eres nuevo aquí?

Regístrate gratis y conecta tu empresa con financiación pública, partners y proyectos.

Tengo cuenta

Regístrate

Ver video

TEMM1P

Financiado

Cerrado

Computer simulations of thermally excited molecules and materials by first princ...

Computer simulations of thermally excited molecules and materials by first principles With the rapid development of computational sciences and of high-performance computing, first principles computer simulations have become a standard for the simulation of processes in physics, chemistry, biology and materials scie... ver más

31/12/2015

Constructor Univer...

645K€

Presupuesto del proyecto: 645K€

Líder del proyecto

CONSTRUCTOR UNIVERSITY BREMEN GGMBH No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Fecha límite participación Sin fecha límite de participación.

Ver 4 Participantes

Financiación concedida El organismo FP7 notifico la concesión del proyecto el día 2015-12-31 No tenemos la información de la convocatoria

0% 80% 100%

Información adicional privada

No hay información privada compartida para este proyecto. Habla con el coordinador.

4 Participantes

Constructor University

0.00€ | Lider

UPV

N.D. | Participante

UNICAL

N.D. | Participante

Proyectos interesantes

STCSCMBS

Applied Physics

Materials Scien...

132K€ Cerrado

newDFT

Applied Physics

Materials Scien...

171K€ Cerrado

ETSF

Applied Physics

Materials Scien...

Nanotechnology

4M€ Cerrado

corr-DFT

Applied Physics

Materials Scien...

2M€ Cerrado

FIS2009-12721-C04-04

Applied Physics

Materials Scien...

36K€ Cerrado

FIS2014-61301-EXP

Applied Physics

Materials Scien...

42K€ Cerrado

Conecta tu I+D

¿Tienes un proyecto y buscas un partner? Gracias a nuestro motor inteligente podemos recomendarte los mejores socios y ponerte en contacto con ellos. Te lo explicamos en este video

Líder del proyecto

CONSTRUCTOR UNIVERSITY BREMEN GGMBH No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Presupuesto del proyecto 645K€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto With the rapid development of computational sciences and of high-performance computing, first principles computer simulations have become a standard for the simulation of processes in physics, chemistry, biology and materials science. Moreover, the quality of first principles methods, most of all of density-functional theory, reached recently that of experiments, which allows the prediction of new forms of condensed matter, including novel molecules and nanomaterials with specially designed building units. However, these simulations refer to the electronic ground state, while in reality and experiment the materials are exposed to elevated temperatures, where also the electronic structure should be considered to be thermally excited. We will develop, implement and validate methods to simulate processes at thermally elevated temperatures. Our target applications are the formation of fullerenes and endohedral fullerenes in arc discharge plasma, thermolysis of ammonia boranes, chemical reactions of oil sands cracking at high temperature and pressure, ion diffusion in clay-mineral nanotubes, and mass spectrometer chemistry including the formation of new molecules with untypical bonding properties and the chemical reaction of methane with late transition metal and rare earth ions, a hopeful way to produce molecular hydrogen from natural gas. All applications have in common that they occur at high temperature and partially high pressure, and hence require similar computational methods. With this proposal we would like to initiate a Transfer of Knowledge scheme where we will create synergies in developing these methods, implement them for their use in latest supercomputer facilities, and have well-trained personnel to be able to operate them in the individual workgroups. The Exchange Programme includes long-term stays of graduate students (ESR) as well as shorter-term stays of research staff (ER) and professors.

Conecta tu I+D

Entra hoy

¿Olvidé mi contraseña?

Financiación

Empresas

CTIs/Universidades

Proyectos

Investigadores