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Dynamics and Solubility of He and CO<sub>2</sub> in Brine [electronic resource].

Published
Washington, D.C. : United States. National Nuclear Security Administration, 2016.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
8 pages : digital, PDF file
Additional Creators
Sandia National Laboratories, United States. National Nuclear Security Administration, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
Molecular dynamics simulation was implemented using LAMMPS simulation package (1) to study the diffusivity of He3 and CO2 in NaCl aqueous solution. To simulate at infinite dilute gas concentration, we placed one He3 or CO2 molecule in an initial simulation box of 24x24x33Å3 containing 512 water molecules and a certain number of NaCl molecules depending on the concentration. Initial configuration was set up by placing water, NaCl, and gas molecules into different regions in the simulation box. Calculating diffusion coefficient for one He or CO2 molecule consistently yields poor results. To overcome this, for each simulation at specific conditions (i.e., temperature, pressure, and NaCl concentration), we conducted 50 simulations initiated from 50 different configurations. These configurations are obtained by performing the simulation starting from the initial configuration mentioned above in the NVE ensemble (i.e., constant number of particles, volume, and energy). for 100,000 time steps and collecting one configuration every 2,000 times step. The output temperature of this simulation is about 500K. The collected configurations were then equilibrated for 2ns in the NPT ensemble (i.e., constant number of particles, pressure, and temperature) followed by 9ns simulations in the NVT ensemble (i.e., constant number of particles, volume, and temperature). The time step is 1fs for all simulations.
Report Numbers
E 1.99:sand2016--9617r
sand2016--9617r
Subject(s)
Note
Published through SciTech Connect.
09/01/2016.
"sand2016--9617r"
"647764"
Tuan Anh Ho; Craig M. Tenney.
Funding Information
AC04-94AL85000
View MARC record | catkey: 23782364