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Computes the ion density profile, and grand energy for a (possibly assymetric) electrolyte confined between two plates. Computation is at the level of Renormalized Gaussian Flucuation Theory with implicit solvent and hard-shell ions (hard shell equation of state is Carnahan Starling)
gravitationalwave01/confinedElectrolyte
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PURPOSE: This code is used to study the electric double layer at the level of Renormalized Gaussian Fluctuation Theory (RGFT). The details of the theory can be found here: ZG Wang, Phys. Rev. E 81, 021501 (2010) In particular, this code computes the ion profile, pressure, self-energy, and electric potential of an ionic solution confined between two oppositely-charged plates. This code /does not/ solve the full RGFT equations; rather, it solves them under the WKB approximation as described here: R. Wang and ZG Wang J. Chem. Phys. 139, 124702 (2013) -------------------------------------------- DEPENDENCIES: Please make sure that you have a c++ compiler, LAPACK, and BLAS installed. I recommend using openblas, however if you wish to use netblas (or other) you must modify the compilation command accordindly. -------------------------------------------- INSTALLATION: Compile with the command g++ -I/usr/lib -llapack -lopenblas full_WKB.cpp PB_solver.cpp -o ./full_WKB NOTE: /usr/lib is where lapack and blas are usually installed - please correct this if your installation is different. NOTE: I recommend using openblas, but linking to -lblas is also fine. -------------------------------------------- USAGE: At the moment, all physical parameters of the system are hardcoded in full_WKB.cpp. To set the physical dimensions, charges, etc of your system please edit the structure sys and recompile. Outputs are stored in the directory ./output
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Computes the ion density profile, and grand energy for a (possibly assymetric) electrolyte confined between two plates. Computation is at the level of Renormalized Gaussian Flucuation Theory with implicit solvent and hard-shell ions (hard shell equation of state is Carnahan Starling)
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