Perturbing the Stability of Gas Hydrates - Annual report VISTA 2009

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Annual report VISTA 2009

Project title

Project director:                                                           Kjelstrup, Signe, NTNU

Post-doc/ scholar:                                            Glavatskiy, Kirill, NTNU

Project duration:                                               01.10.09-30.09.12

Technical contact person in Statoil:                    Berge, Lars Inge

Division head:                                                  Høier, Lars

Project number:                                                                      

Object

The main object of the project is to investigate the stability of clathrate hydrates, mainly type SI, under different external conditions and with different gas inclusions. The study is to be done with the help of Monte-Carlo and molecular dynamic simulations. The stability is to be analyzed by building the phase diagram of empty and filled hydrates. Proposed gas inclusions to be studied are the methane, CO2, and tetrahudrofluorane.

The working plan for the nearest future is as follows.

1) establish the structure of empty hydrate given the experimental data.

2) run adsorption simulations to calculate the Gibbs energy of  filled hydrate formation

3) build the adsorption isotherms for different hydrate inclusions.

The possible future extension of the project is to investigate the transport properties of these gases into the hydrate.

Status:

The first two months were devoted to getting familiar with the technical tools which are going to be used in this project. These are different molecular simulations techniques as well as the different multi-purpose simulation codes. The study was done in a strong collaboration with colleagues in TUDelft.

During the third month, the MC code was developed to build the hydrate structure. The information from experiment gives the scattering data which contain twice as many atoms than necessary. Currently the program selects a random configuration of atoms which obey certain conditions. Several trial simulation tests were performed.

Currently we work on establishing conditions to start main simulations. This includes operating conditions, such as the temperature and the pressure, as well as the MC parameters, such as mobility of water molecules and probabilities of MC-moves. A school on molecular simulations “molsim-2010” shall be visited in January 2010.

Project group meeting:

We are hoping to have a first project meeting with Statoil contact February 2008

Publications:

Together with guest scientist Fulong Ning we are planning a review of the field with the target to get a good problem formulation.