Development of theoretical and computational methods for studying thermodynamics of molecular systems

Project Information

Grant agreement ID: FMBI983137

Project closed

Start date 1 September 1998

End date 31 August 2000

Funded under

• Specific research and technological development programme in the field of the training and mobility of researchers, 1994-1998

Total cost No data

EU contribution No data

Coordinated by

UNIVERSITY OF ROME "LA SAPIENZA"
Italy

Objective

Research objectives and content
Detailed knowledge of thermodynamic data and equations of state is of central importance in chemistry and engineering. The objectives of this project are: (1) the development of general models to describe temperature and density dependence of thermodynamic functions and in general the construction of general equations of state; and (2) the development of more physical molecular simulation algorithms and new methods for free energy calculation by molecular simulation to obtain reliable thermodynamic data. As a basis for both we propose the recently developed
'quasi-Gaussian entropy theory', which is a Hamiltonian-free statistical mechanical description based on fluctuations in the system. Already for isochores the theory has proved to give an excellent description. Training content (objective, benefit and expected impact)
The project involves both the development of theoretical models and accurate molecular simulations. I think I can deepen my knowledge in both fields substantially, and especially the combination of the two and the engineering aspects will be very stimulating.
Links with industry / industrial relevance (22)
The group of prof. Di Nola is collaborating with ENEA for the application of the developed models on metastable 'solid' fluids, and ENEA will provide access to their (parallel) computers.

Fields of science

Not validated

• natural sciences › physical sciences › thermodynamics
• natural sciences › computer and information sciences › computational science

Programme(s)

• FP4-TMR - Specific research and technological development programme in the field of the training and mobility of researchers, 1994-1998

Topic(s)

• 0302 - Post-doctoral research training grants
• TC05 - Computational Chemistry & Modelling

Call for proposal

Data not available

Funding Scheme

RGI - Research grants (individual fellowships)

Coordinator

UNIVERSITY OF ROME "LA SAPIENZA"

• EU contribution: No data
• Address: 2,Piazzale Aldo Moro 5 ; 00185 ROMA ; Italy
• Total cost: No data