CO 2 Sequestration in Brine Aquifers
Description: The
combustion of fossil fuels releases large amounts of carbon
dioxide into the atmosphere, which is known to cause global
warming. One idea to get rid of the excess CO 2 is to use
brine aquifers to sequester the gas by using mineral trapping
in brine aquifers, where the CO 2 is introduced into solution,
converted to carbonate, and associates ionically with metal
ions to from insoluble metal carbonates. Our interest is
to understand how brines can influence the sequestration
of CO 2 in brine aquifers.
Goals: The goals of this project are to apply computational
techniques to determine the properties under which CO 2 may
be best sequestered in brine aquifers. FEP/MC simulations
are used to determine the solubility of CO 2in various brine
solutions and hybrid QM/MM dynamics simulations are performed
to look at the conversion of CO 2 to carbonate in the presence
of high concentrations of ions. Together, these simulations
will provide a molecular explanation of the factors that
most influence the CO 2 sequestration process from a thermodynamic,
kinetic, and structural aspect.
Methane Clathrates- An Alternative Energy Source
Description: Gas clathrates are viable energy resources.
Methane stored in naturally occurring clathrates potentially
hold enough methane to ensure supply for many years; methane
clathrates are also known to cause blockage in the natural
gas pipelines. Clathrates have also been discussed as possible
storage sites in CO 2 sequestration. Although these have
been known about for over a century, there is little known
about the clusters on an atomistic scale and what structural
properties are critical in the formation and dissipation
of gas clathrates.
Goals: The goals of this project are to apply computational
techniques to determine the properties under which clathrates
may be utilized as effective energy sources. QM calculations
are used to determine stable clathrate structures and to
calculate the interaction energy between the gas and the
clathrate shell. MC simulations map out the phase diagram
of the clathrate and provide structural information on the
average configurations of the clathrates under their naturally
occurring conditions. Together, these simulations will provide
an understanding of the formation, dissipation, and gas exchange
of clathrates from a thermodynamic and structural viewpoint. |
