feos-org · g-bauer · Dec 4, 2022 · Nov 25, 2022 · Nov 28, 2022 · Nov 29, 2022
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -28,7 +28,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        model: [pcsaft, gc_pcsaft, pets, uvtheory]
+        model: [pcsaft, gc_pcsaft, pets, uvtheory, saftvrqmie]
 
     steps:
       - uses: actions/checkout@v3

diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -5,6 +5,9 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
 ## [Unreleased]
+### Added
+- Added SAFT-VRQ Mie equation of state and Helmholtz energy functional for first order Feynman-Hibbs corrected Mie fluids. [#79](https://github.com/feos-org/feos/pull/79)
+
 ### Changed
 - Export `EosVariant` and `FunctionalVariant` directly in the crate root instead of their own modules. [#62](https://github.com/feos-org/feos/pull/62)
 

diff --git a/Cargo.toml b/Cargo.toml
@@ -56,6 +56,7 @@ pcsaft = ["association"]
 gc_pcsaft = ["association"]
 uvtheory = ["lazy_static"]
 pets = []
+saftvrqmie = []
 rayon = ["dep:rayon", "ndarray/rayon", "feos-core/rayon", "feos-dft?/rayon"]
 python = ["pyo3", "numpy", "feos-core/python", "feos-dft?/python", "rayon"]
-all_models = ["dft", "estimator", "pcsaft", "gc_pcsaft", "uvtheory", "pets"]
+all_models = ["dft", "estimator", "pcsaft", "gc_pcsaft", "uvtheory", "pets", "saftvrqmie"]
diff --git a/README.md b/README.md
@@ -36,6 +36,7 @@ The following models are currently published as part of the `FeOs` framework
 |`gc-pcsaft`|(heterosegmented) group contribution PC-SAFT|✓|✓|
 |`pets`|perturbed truncated and shifted Lennard-Jones mixtures|✓|✓|
 |`uvtheory`|equation of state for Mie fluids and mixtures|✓||
+|`saftvrqmie`|equation of state for quantum fluids and mixtures|✓|✓|
 
 The list is being expanded continuously. Currently under development are implementations of ePC-SAFT, a Helmholtz energy functional for the UV theory, and SAFT-VRQ-Mie.
 

diff --git a/docs/api/dft.md b/docs/api/dft.md
@@ -15,6 +15,7 @@ Implementations of Helmholtz energy functionals for DFT.
     HelmholtzEnergyFunctional.pcsaft
     HelmholtzEnergyFunctional.gcpcsaft
     HelmholtzEnergyFunctional.pets
+    HelmholtzEnergyFunctional.saftvrqmie
     HelmholtzEnergyFunctional.fmt
 ```
 

diff --git a/docs/api/eos.md b/docs/api/eos.md
@@ -18,6 +18,7 @@ The `State` and `PhaseEquilibrium` objects are used to define thermodynamic cond
     EquationOfState.pets
     EquationOfState.python
     EquationOfState.uvtheory
+    EquationOfState.saftvrqmie
 ```
 
 ## Other data types

diff --git a/docs/api/index.md b/docs/api/index.md
@@ -24,4 +24,5 @@ These modules contain the objects to e.g. read parameters from files or build pa
    peng_robinson
    pets
    uvtheory
+   saftvrqmie
 ```
diff --git a/docs/api/saftvrqmie.md b/docs/api/saftvrqmie.md
@@ -0,0 +1,28 @@
+# `feos.saftvrqmie`
+
+Utilities to build `SaftVRQMieParameters`.
+
+## Example
+
+```python
+from feos.saftvrqmie import SaftVRQMieParameters
+
+parameters = SaftVRQMieParameters.from_json(['hydrogen', 'neon'], 'parameters.json')
+```
+
+## Data types
+
+```{eval-rst}
+.. currentmodule:: feos.saftvrqmie
+
+.. autosummary::
+    :toctree: generated/
+
+    FeynmanHibbsOrder
+    Identifier
+    JobackRecord
+    PureRecord
+    BinaryRecord
+    SaftVRQMieRecord
+    SaftVRQMieParameters
+```
diff --git a/docs/api/uvtheory.md b/docs/api/uvtheory.md
@@ -21,9 +21,7 @@ parameters = UVParameters.from_json(['methane', 'ethane'], 'parameters.json')
     Identifier
     ChemicalRecord
     PureRecord
-    SegmentRecord
     BinaryRecord
-    BinarySegmentRecord
     Perturbation
     UVRecord
     UVParameters

diff --git a/examples/saftvrqmie/deuterium_32K.table b/examples/saftvrqmie/deuterium_32K.table
diff --git a/examples/saftvrqmie/deuterium_neon_32K.rdf b/examples/saftvrqmie/deuterium_neon_32K.rdf
diff --git a/examples/saftvrqmie/deuterium_neon_32K.table b/examples/saftvrqmie/deuterium_neon_32K.table
diff --git a/examples/saftvrqmie/in.binary_deuterium_neon b/examples/saftvrqmie/in.binary_deuterium_neon
@@ -0,0 +1,80 @@
+units		real
+atom_style	atomic
+
+# substance
+variable        substance1          string  deuterium
+variable        substance2          string  neon
+variable        molarweight1        equal   4.028209954364
+variable        molarweight2        equal   20.17969806457545
+
+# thermodynamic state
+variable        x1                  equal   0.2
+variable        initial_density     equal   813.43 # kg / m3 @ p = 8 bar
+variable        t                   equal   32
+variable        natoms              equal   4000
+variable        n1                  equal   v_x1*v_natoms
+variable        n2                  equal   v_natoms-v_n1
+
+variable        molarweight_mix     equal   v_x1*v_molarweight1+(1-v_x1)*v_molarweight2
+variable        avogadro            equal   6.022*10^23
+variable        initial_density_mol equal   v_initial_density/v_molarweight_mix*v_avogadro*10^(-27)  # N / V
+variable        unit_cell_volume    equal   1/v_initial_density_mol
+variable        box_length          equal   v_unit_cell_volume^(1/3)*v_natoms^(1/3)
+
+variable	    rc equal 12.0
+
+# setting up the simulation box
+region          simulation_box block 0.0 ${box_length} 0.0 ${box_length} 0.0 ${box_length}
+create_box	    2 simulation_box
+create_atoms	1 random ${n1} 1234 NULL
+create_atoms	2 random ${n2} 4321 NULL
+mass		    1 ${molarweight1}
+mass		    2 ${molarweight2}
+
+# pair potentials
+pair_style	    table linear 5000
+pair_coeff	    1 1 ${substance1}_${t}K.table FH1_${substance1} ${rc}
+pair_coeff	    2 2 ${substance2}_${t}K.table FH1_${substance2} ${rc}
+pair_coeff	    1 2 ${substance1}_${substance2}_${t}K.table FH1_${substance1}_${substance2} ${rc}
+
+neighbor	    0.3 bin
+neigh_modify	delay 0 every 1
+
+# energy minimization
+print		    "Running Minimization"
+minimize        1.0e-4 1.0e-6 100 1000
+
+# generate temperatures
+velocity	    all create $t 12345
+
+# Define output
+thermo_style    custom step temp pe ke vol density
+
+print		    "Running Equilibration"
+fix             1 all nvt temp $t $t 500
+run             100000
+reset_timestep  0
+
+# RDF
+compute         gr all rdf 500 1 1 1 2 2 1 2 2
+fix             1111 all ave/time 100 1 100 c_gr[*] &
+                    file ${substance1}_${substance2}_${t}K.rdf &
+                    mode vector ave running overwrite &
+                    title1 "# g(r) for ${substance1} ${substance2} at rho=${initial_density}, t=${t}" &
+                    title2 "i r g11 c11 g12 c12 g21 c21 g22 c22"
+
+thermo          1000
+fix             1 all nvt temp $t $t 500
+dump            trj all atom 1000 ${substance1}_${substance2}_${t}K.lammpstrj
+dump_modify     trj sort id
+dump            xtctrj all xtc 1000 ${substance1}_${substance2}_${t}K.xtc
+dump_modify     xtctrj sort id
+print		    "Running Production"
+
+run             100000
+
+
+
+
+
+