Job ID: 134243

Multiscale molecular modeling of nanostructures for natural gas separation- REF19PDR114

University de São Paulo

  • Dec. 6, 2019
  • Multiscale molecular modeling of nanostructures for natural gas separation- REF19PDR114
  • Mechanical Engineering
  • University de São Paulo
    Sao Paulo, Sao Paulo
  • Dec. 15, 2019
  • Available Immediately
  • Post-Doc
  • Mechatronics
    Mechanical Engineering
    Engineering Physics
    Engineering Mechanics
    Engineering - Other

The understanding of the transport of methane and carbon dioxide at the nanoscale is of great importance for the development of future applications in natural gas separation processes. In particular, effects involving the mixing and confinement of these fluids and their interaction with membrane surfaces. From this perspective, because of their unique properties, nanomaterials have promising potential to improve the efficiency of membranes towards methane / CO2 separation. From the combination of calculations and first principles and molecular dynamics, we will investigate the interactions of CO2 and CH4 and their mixture in nanostructures and surfaces for adsorption, selectivity and gas separation.

The objectives and activities to be developed in this project linked to projects 8 and 41 of the RCGI ( are:
1. First principles calculations involving CO2 and CH4 on surfaces of interest;
2. Validation and creation of interatomic potentials between target molecules and systems;
3. Simulation of natural gas transport in nanostructured membranes and systems through molecular dynamics (shape and confinement);
4. Analysis of the structural, dynamic and transport properties of membrane-confined natural gas 5. Optimal design of systems for natural gas separation processes.


The selected candidate will receive a FAPESP Post-Doctoral fellowship in the amount of R$ 7.373,10 monthly payed in Reais and a research contingency fund (technical reserve), equivalent to 15% of the annual value of the fellowship which should be spent on items directly related to the research activity, as well as displacement funding, if necessary and applicable. More information about the fellowship is at:

There is the possibility of offering a Research Internship abroad (BEPE) during part of the postdoctoral assignment, if it is of interest to the project. In this situation, the selection of the institution and the period will be defined by the project coordinator, depending on the purpose of the internship and the needs of the project. MORE

MORE INFORMATION AND APPLICATION AT http://www.rcgi.poli.usp/opportunities REF 19PDR114

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