Parameter File - pscf_1d

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The pscf_1d program allows the solution of the SCFT field equations for problems in which all fields depend only on a single coordinate in a planar planar (Cartesian), cylindrical or spherical geometry. This program may be used to treat a flat interface or thin film by using a planar geometry, or can treat curved interfaces and a cylindrical or spherical micelles by using a cylindrical or spherical coordinate by using a cylindrical or spherical geometry.

Example

The text shown below is a complete parameter file for a simple 1D SCFT calculation performed using the pscf_1d program:

System{
  Mixture{
     nMonomer   2
     monomers[
                1.0
                1.0
     ]
     nPolymer   2
     Polymer{
        nBlock  2
        blocks[
                0   0.5
                1   0.5
        ]
        phi     0.6
     }
     Polymer{
        nBlock  1
        blocks[
                0   1.0
        ]
        phi     0.4
     }
     ds   0.01
  }
  Interaction{
     chi(
           0    1    10.0
     )
  }
  Domain{
     mode     planar
     xMin     0.0
     xMax     8.0
     nx       401
  }
  Iterator{
     epsilon   0.00000001
  }
}

This particular example gives parameters for a calculation of a binary mixture of a symmetric AB diblock copolymer with a homopolymer of type A in a one-dimensional planar geometry.

File format

The overall format for a pscf_1d parameter file is shown below in skeleton form:

System{
  Mixture{ ...  }
  Interaction{ ...  }
  Domain{ ...  }
  Iterator#{ ... }
  Sweep#*{ ... }
}

The overall structure is similar to that of the example pscf_pc parameter file shown previously as an example, with one important difference: The System block of a pscf_1d parameter file does not contain a polymerModel parameter because the pscf_1d program does not offer a choice of bead or thread models, and instead always uses a thread model.

The purposes of each the the top-level sub-blocks of the System block are similar for different PSCF programs, and have been discussed previously. The same formats for the Mixture and Interaction blocks are used by all PSCF programs, and have also been discussed previously. We thus focus below on the contents of the remaining Domain, Iterator, and Sweep blocks.

Domain block

The domain block for pscf_1d describes the 1D spatial domain over which the SCFT equations should be solved, and the mesh used to discretize that domain. The parameter file syntax is described in detail here here.

Iterators

The Iterator block provides data required by the iterator used to solve the nonlinear self-consistent field (SCF) equations. The pscf_pc program allows the user to choose from among three SCFT iteration algorithms, as has been discussed here.

Sweep

The default sweep for pscf_1d is a linear sweep algorithm that can be invoked using a block that starts either with the generic label Sweep or the specific label LinearSweep. The required parameter file format has been described here.

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