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User Facilities
in the Nanogeoscience Laboratory
The Laboratory is
located in joining rooms 158 and 120 in Building 70 at LBNL. Tel: (510) 486 4424
For questions on
Nanogeoscience Lab facilities and access please contact Ben Gilbert
Instrumentation
Dynamic Light
Scattering
Potentiometric Titration
Desktop Computation
The
Geochemist's Workbench is installed on a desktop computer.
High Power
Computation
The
Geochemistry
Division at LBNL supports a dedicated computing cluster called the
Yquem cluster used for Nanogeoscience research and other projects. This
cluster
(pictured left) is a 134 node Dell PowerEdge Cluster with 268
Intel Xeon EM64T 3.6Ghz Irwindale processors. It has 536 GB aggregated
memory, Cisco Infiniband interconnect, Nortel Gigabit storage
interconnect and a theoretical peak of 1930 GFLOPS.
Scientific Software
We use a
range of
first principle and classical computer simulations in order to
investigate the structure and reactivity of minerals on the atomistic
level. Computer simulations are used to compliment experimental studies
so that a more complete understanding of processes occurring in mineral
systems can be obtained. Below is a brief outline of the software
currently compiled on the Yquem cluster along with a link to the
website of the code.
The DL_POLY
Molecular Simulation Package
DL_POLY is a general
purpose classical molecular dynamics simulation package developed at
the Daresbury Laboratory, UK, by W.Smith, T.R. Forester and I.T.
Todorov. In the Nanogeoscience Group we use DL_POLY to investigate the
mineral-water interface, the structure and reactivity of mineral
nanoparticles and high pressure induced phase transitions of mineral
nanoparticles.
The Vienna Ab-initio
Simulation Package (VASP)
VASP is a package for
performing
ab-initio quantum-mechanical molecular dynamics using pseudopotentials
and a plane wave basis set. VASP is developed at the Institut fur
Material-physik of the Universitat Wien by G. Kresse and J. Hafner.
This software program is used for highly accurate electronic structure
calculations of mineral surfaces and the electronic structure and the
mechanism of electron transfer between adsorbed species and mineral
surfaces.
Car Parrinello
Molecular Dynamics code (CPMD)
The CPMD code is a
plane
wave/pseudopotential implementation of Density
Functional Theory originally designed from the Car-Parrinello codes and
it's copyright is jointly owned by IBM Corp and the Max Planck
Institute, Stuttgart. The CPMD code is a very powerful software tool to
calculate the adsorption energy of molecular species on mineral
surfaces.
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