Entropy scaling parameters for homo GC (#30)

* Add segment based parameters for entropy scaling of viscosity * Changes based on changes in core * Added translation of GC parameter of viscosity * Fixed wrong parameters and shift value * refactored reference for thermal conductivity * Removed unused references * Added parameters of Loetgering-Lin 2015 paper to bibtex file and readme * Updated changelog * removed unused import * Update dependencies in build_wheel to github * Fix clippy lints (#37) Co-authored-by: Philipp Rehner <69816385+prehner@users.noreply.github.com>
feos-org · Apr 14, 2022 · bfb408c · bfb408c
1 parent 04ff8f4
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diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -7,10 +7,17 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 ## [Unreleased]
 ### Added
 - `PcSaftFunctional` now always uses `Joback` as ideal gas model if parameters are available. [#25](https://github.com/feos-org/feos-pcsaft/pull/25)
+- Added entropy scaling correlation parameters of viscosity and thermal conductivity for the homo-segmented group contribution method in `PcSaftRecord::from_segments`. [#30](https://github.com/feos-org/feos-pcsaft/pull/30)
+- Added parameters published by Loetgering-Lin et al. for entropy scaling of viscosity via homo GC method. [#30](https://github.com/feos-org/feos-pcsaft/pull/30)
+- Added `pyproject.toml`. [#31]
 
 ### Changed
 - Added optional arguments to the constructor of `PcSaftFunctional` in Python to make it more analogous to `PcSaft`. [#34](https://github.com/feos-org/feos-pcsaft/pull/34)
 - Building Pc-SAFT parameters from segments does not check anymore, whether multiple polar or associating groups are present. [#33](https://github.com/feos-org/feos-pcsaft/pull/33)
+- Moved the creation of the python module to the build_wheel auxilliary crate, so that only the relevant structs and macros are available for the dependents. [#29](https://github.com/feos-org/feos-pcsaft/pull/29)
+
+### Packaging
+- updated `feos-core` and `feos-dft` to `0.2`. [#30](https://github.com/feos-org/feos-pcsaft/pull/30)
 
 ## [0.1.0] - 2022-01-12
 ### Added

diff --git a/Cargo.toml b/Cargo.toml
@@ -14,8 +14,8 @@ exclude = ["/.github/*", "*.ipynb", "/examples/*", "/parameters/*"]
 
 [dependencies]
 quantity = "0.5"
-feos-core = { git = "https://github.com/feos-org/feos-core" }
-feos-dft = { git = "https://github.com/feos-org/feos-dft", branch = "v0.2.0" }
+feos-core = "0.2"
+feos-dft = "0.2"
 num-dual = "0.5"
 num-traits = "0.2"
 ndarray = { version = "0.15", features=["approx"] }

diff --git a/build_wheel/Cargo.toml b/build_wheel/Cargo.toml
@@ -10,8 +10,8 @@ crate-type = ["cdylib"]
 
 [dependencies]
 quantity = "0.5"
-feos-core = { git = "https://github.com/feos-org/feos-core" }
-feos-dft = { git = "https://github.com/feos-org/feos-dft", branch = "v0.2.0" }
+feos-core = "0.2"
+feos-dft = "0.2"
 feos-pcsaft = { path = "..", features = ["python"] }
 pyo3 = { version = "0.16", features = ["extension-module", "abi3", "abi3-py37"] }
 numpy = "0.16"
diff --git a/parameters/README.md b/parameters/README.md
@@ -32,4 +32,6 @@ The files named according to the pattern `NameYear.json` correspond to published
 |-|-|:-:|
 [`sauer2014_homo.json`](sauer2014_homo.json) | GC segment parameters for homo segmented PC-SAFT | [&#128279;](https://doi.org/10.1021/ie502203w) |
 [`sauer2014_hetero.json`](sauer2014_hetero.json) | GC segment parameters for hetero segmented PC-SAFT | [&#128279;](https://doi.org/10.1021/ie502203w)
+[`loetgeringlin2015_homo.json`](loetgeringlin2015_homo.json) | GC segment parameters for homo segmented PC-SAFT including parameters for viscosity for entropy scaling | [&#128279;](https://doi.org/10.1021/acs.iecr.5b01698)
+
 
diff --git a/parameters/literature.bib b/parameters/literature.bib
@@ -91,5 +91,16 @@ @article{loetgeringlin2018
   eprint  = {https://doi.org/10.1021/acs.iecr.7b04871}
 }
 
-
+@article{loetgeringlin2015,
+  author = {Lötgering-Lin, Oliver and Gross, Joachim},
+  title = {Group Contribution Method for Viscosities Based on Entropy Scaling Using the Perturbed-Chain Polar Statistical Associating Fluid Theory},
+  journal = {Industrial \& Engineering Chemistry Research},
+  volume = {54},
+  number = {32},
+  pages = {7942-7952},
+  year = {2015},
+  doi = {10.1021/acs.iecr.5b01698},
+  url = {https://doi.org/10.1021/acs.iecr.5b01698},
+  eprint = {https://doi.org/10.1021/acs.iecr.5b01698}
+}
 
diff --git a/parameters/loetgeringlin2015_homo.json b/parameters/loetgeringlin2015_homo.json
@@ -0,0 +1,228 @@
+[
+  {
+    "identifier": "CH3",
+    "model_record": {
+      "m": 0.61198,
+      "sigma": 3.7202,
+      "epsilon_k": 229.90,
+      "viscosity": [-8.6878e-3, -1.7951e-1, -12.2359e-2, -0.01245]
+    },
+    "molarweight": 15.0345
+  },
+  {
+    "identifier": "CH2",
+    "model_record": {
+      "m": 0.45606,
+      "sigma": 3.8900,
+      "epsilon_k": 239.01,
+      "viscosity": [-0.9194e-3, -1.3316e-1, -4.2657e-2, -0.01245]
+    },
+    "molarweight": 14.02658
+  },
+
+  {
+    "identifier": ">CH",
+    "model_record": {
+      "m": 0.14304,
+      "sigma": 4.8597,
+      "epsilon_k": 347.64,
+      "viscosity": [12.8159e-3, -0.3416e-1, 5.5752e-2, -0.01245]
+    },
+    "molarweight": 13.01854
+  },
+  {
+    "identifier": ">C<",
+    "model_record": {
+      "m": -0.66997,
+      "sigma": -1.7878,
+      "epsilon_k": 107.68,
+      "viscosity": [152.5629e-3, 12.3998e-1, 13.8406e-2, -0.01245]
+    },
+    "molarweight": 12.0107
+  },
+  {
+    "identifier": "=CH2",
+    "model_record": {
+      "m": 0.36939,
+      "sigma": 4.0264,
+      "epsilon_k": 289.49,
+      "viscosity": [-6.3736e-3, 42.4367e-1, -10.8726e-2, -0.01245]
+    },
+    "molarweight": 14.02658
+  },
+  {
+    "identifier": "=CH",
+    "model_record": {
+      "m": 0.56361,
+      "sigma": 3.5519,
+      "epsilon_k": 216.69,
+      "viscosity": [-5.0637e-3, -43.5678e-1, -5.4247e-2, -0.01245]
+    },
+    "molarweight": 13.01854
+  },
+  {
+    "identifier": "=C<",
+    "model_record": {
+      "m":  0.86367,
+      "sigma": 3.1815,
+      "epsilon_k": 156.31
+    },
+    "molarweight": 12.0107
+  },
+  {
+    "identifier": "C≡CH",
+    "model_record": {
+      "m":  1.3279,
+      "sigma": 2.9421,
+      "epsilon_k": 223.05
+    },
+    "molarweight": 25.02924
+  },
+  {
+    "identifier": "CH2_hex",
+    "model_record": {
+      "m":  0.39496,
+      "sigma": 3.9126,
+      "epsilon_k": 289.03,
+      "viscosity": [-3.7896e-3, -1.4796e-1, -4.5017e-2, -0.01245]
+    },
+    "molarweight": 14.02658
+  },
+  {
+    "identifier": "CH_hex",
+    "model_record": {
+      "m":  0.02880,
+      "sigma": 8.9779,
+      "epsilon_k": 1306.7
+    },
+    "molarweight": 13.01854
+  },
+  {
+    "identifier": "CH2_pent",
+    "model_record": {
+      "m":  0.46742,
+      "sigma": 3.7272,
+      "epsilon_k": 267.16,
+      "viscosity": [-3.8105e-3, -1.628e-1, -6.7905e-2, -0.01245]
+    },
+    "molarweight": 14.02658
+  },
+  {
+    "identifier": "CH_pent",
+    "model_record": {
+      "m":  0.03314,
+      "sigma": 7.7190,
+      "epsilon_k": 1297.7
+    },
+    "molarweight": 13.01854
+  },
+  {
+    "identifier": "CH_arom",
+    "model_record": {
+      "m":  0.42335,
+      "sigma": 3.7270,
+      "epsilon_k": 274.41,
+      "viscosity": [-4.7664e-3, -1.6842e-1, -6.5606e-2, -0.01245]
+    },
+    "molarweight": 13.01854
+  },
+  {
+    "identifier": "C_arom",
+    "model_record": {
+      "m": 0.15371,
+      "sigma": 3.9622,
+      "epsilon_k": 527.20,
+      "viscosity": [14.428e-3, 0.1104e-1, -0.0699e-2, -0.01245]
+    },
+    "molarweight": 12.0107
+  },
+  {
+    "identifier": "CH=O",
+    "model_record": {
+      "m": 1.5774,
+      "sigma": 2.8035,
+      "epsilon_k": 242.99,
+      "mu": 2.4556,
+      "viscosity": [8.8675e-3, -1.482e-1, -9.1325e-2, -0.01245]
+    },
+    "molarweight": 29.01754
+  },
+  {
+    "identifier": ">C=O",
+    "model_record": {
+      "m": 1.2230,
+      "sigma": 2.8124,
+      "epsilon_k": 249.04,
+      "mu": 3.2432
+    },
+    "molarweight": 28.0097
+  },
+  {
+    "identifier": "OCH3",
+    "model_record": {
+      "m": 1.6539,
+      "sigma": 3.0697,
+      "epsilon_k": 196.05,
+      "mu": 1.3866,
+      "viscosity": [-4.6001e-3, -1.6433e-1, -5.3118e-2, -0.01245]
+    },
+    "molarweight": 31.03322
+  },
+  {
+    "identifier": "OCH2",
+    "model_record": {
+      "m": 1.1349,
+      "sigma": 3.2037,
+      "epsilon_k": 187.13,
+      "mu": 2.7440,
+      "viscosity": [-5.5435e-3, -2.2345e-1, -9.9967e-2, -0.01245]
+    },
+    "molarweight": 30.02538
+  },
+  {
+    "identifier": "HCOO",
+    "model_record": {
+      "m":  1.7525,
+      "sigma": 2.9043,
+      "epsilon_k": 229.63,
+      "mu": 2.7916
+    },
+    "molarweight": 45.01654
+  },
+  {
+    "identifier": "COO",
+    "model_record": {
+      "m": 1.5063,
+      "sigma": 2.8166,
+      "epsilon_k": 222.52,
+      "mu": 3.1652,
+      "viscosity": [-0.3295e-3, -1.1893e-1, 6.9576e-2, -0.01245]
+    },
+    "molarweight": 44.0087
+  },
+  {
+    "identifier": "OH",
+    "model_record": {
+      "m": 0.40200,
+      "sigma": 3.2859,
+      "epsilon_k": 488.66,
+      "epsilon_k_ab": 2517.0,
+      "kappa_ab": 0.006825,
+      "viscosity": [-15.7583e-3, -2.5654e-1, -23.1537e-2, -0.01245]
+    },
+    "molarweight": 17.00734
+  },
+  {
+    "identifier": "NH2",
+    "model_record": {
+      "m": 0.40558,
+      "sigma": 3.6456,
+      "epsilon_k": 467.59,
+      "epsilon_k_ab": 1064.6,
+      "kappa_ab": 0.026662,
+      "viscosity": [-4.4048e-3, -0.6089e-1, -8.9017e-2, -0.01245]
+    },
+    "molarweight": 16.02238
+  }
+]
+
diff --git a/src/dft/association.rs b/src/dft/association.rs
@@ -24,7 +24,7 @@ pub struct AssociationFunctional {
 impl AssociationFunctional {
     pub fn new(parameters: Rc<PcSaftParameters>, max_iter: usize, tol: f64) -> Self {
         Self {
-            parameters: parameters.clone(),
+            parameters,
             max_iter,
             tol,
         }
@@ -54,7 +54,7 @@ where
             .add(
                 WeightFunction {
                     prefactor: p.m.mapv(N::from),
-                    kernel_radius: r.clone(),
+                    kernel_radius: r,
                     shape: WeightFunctionShape::Theta,
                 },
                 true,

diff --git a/src/dft/dispersion.rs b/src/dft/dispersion.rs
@@ -23,9 +23,7 @@ pub struct AttractiveFunctional {
 
 impl AttractiveFunctional {
     pub fn new(parameters: Rc<PcSaftParameters>) -> Self {
-        Self {
-            parameters: parameters.clone(),
-        }
+        Self { parameters }
     }
 }
 

diff --git a/src/dft/hard_chain.rs b/src/dft/hard_chain.rs
@@ -15,7 +15,7 @@ pub(super) fn hard_chain_weight_functions<N: DualNum<f64> + ScalarOperand, P: FM
     lambda: bool,
 ) -> WeightFunctionInfo<N> {
     let d = p.hs_diameter(temperature);
-    let mut weight_functions = WeightFunctionInfo::new(p.component_index().clone(), true)
+    let mut weight_functions = WeightFunctionInfo::new(p.component_index(), true)
         .add(
             WeightFunction {
                 prefactor: p.chain_length().mapv(|m| m.into()) / (&d * 8.0),
@@ -48,9 +48,7 @@ pub struct ChainFunctional {
 
 impl ChainFunctional {
     pub fn new(parameters: Rc<PcSaftParameters>) -> Self {
-        Self {
-            parameters: parameters.clone(),
-        }
+        Self { parameters }
     }
 }
 

diff --git a/src/dft/mod.rs b/src/dft/mod.rs
@@ -54,27 +54,27 @@ impl PcSaftFunctional {
         ) && parameters.m.len() == 1
         {
             let fmt_assoc = PureFMTAssocFunctional::new(parameters.clone(), fmt_version);
-            contributions.push(Box::new(fmt_assoc.clone()));
+            contributions.push(Box::new(fmt_assoc));
             if parameters.m.iter().any(|&mi| mi > 1.0) {
                 let chain = PureChainFunctional::new(parameters.clone());
-                contributions.push(Box::new(chain.clone()));
+                contributions.push(Box::new(chain));
             }
             let att = PureAttFunctional::new(parameters.clone());
-            contributions.push(Box::new(att.clone()));
+            contributions.push(Box::new(att));
         } else {
             // Hard sphere contribution
             let hs = FMTContribution::new(&parameters, fmt_version);
-            contributions.push(Box::new(hs.clone()));
+            contributions.push(Box::new(hs));
 
             // Hard chains
             if parameters.m.iter().any(|&mi| !mi.is_one()) {
                 let chain = ChainFunctional::new(parameters.clone());
-                contributions.push(Box::new(chain.clone()));
+                contributions.push(Box::new(chain));
             }
 
             // Dispersion
             let att = AttractiveFunctional::new(parameters.clone());
-            contributions.push(Box::new(att.clone()));
+            contributions.push(Box::new(att));
 
             // Association
             if parameters.nassoc > 0 {
@@ -83,7 +83,7 @@ impl PcSaftFunctional {
                     saft_options.max_iter_cross_assoc,
                     saft_options.tol_cross_assoc,
                 );
-                contributions.push(Box::new(assoc.clone()));
+                contributions.push(Box::new(assoc));
             }
         }
 
@@ -93,7 +93,7 @@ impl PcSaftFunctional {
         };
 
         (Self {
-            parameters: parameters.clone(),
+            parameters,
             fmt_version,
             options: saft_options,
             contributions,