From 05df35259b450af9a5389e3af569897234416295 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Tue, 12 Apr 2022 11:41:36 -0400
Subject: [PATCH] Added L-J EOS of Thol to teqp
Closes #8
---
include/teqp/models/mie/lennardjones.hpp | 68 ++++++++++++++++++++++++
interface/multifluid.cpp | 3 ++
2 files changed, 71 insertions(+)
create mode 100644 include/teqp/models/mie/lennardjones.hpp
diff --git a/include/teqp/models/mie/lennardjones.hpp b/include/teqp/models/mie/lennardjones.hpp
new file mode 100644
index 0000000..d97d9d7
--- /dev/null
+++ b/include/teqp/models/mie/lennardjones.hpp
@@ -0,0 +1,68 @@
+#include "teqp/models/multifluid.hpp"
+#include "teqp/json_builder.hpp"
+
+namespace teqp {
+
+ /**
+ * The EOS of Monika Thol and colleagues. DOI:10.1063/1.4945000
+ */
+ auto build_LJ126_TholJPCRD2016() {
+ std::string contents = R"(
+
+ {
+ "EOS": [
+ {
+ "BibTeX_CP0": "",
+ "BibTeX_EOS": "Thol-THESIS-2015",
+ "STATES": {
+ "reducing": {
+ "T": 1.32,
+ "T_units": "LJ units",
+ "rhomolar": 0.31,
+ "rhomolar_units": "LJ units"
+ }
+ },
+ "T_max": 1200,
+ "T_max_units": "LJ units",
+ "Ttriple": 0.661,
+ "Ttriple_units": "LJ units",
+ "alphar": [
+ {
+ "d": [4, 1, 1, 2, 2, 3, 1, 1, 3, 2, 2, 5],
+ "l": [0, 0, 0, 0, 0, 0, 1, 2, 2, 1, 2, 1],
+ "n": [0.52080730e-2, 0.21862520e+1, -0.21610160e+1, 0.14527000e+1, -0.20417920e+1, 0.18695286e+0, -0.62086250e+0, -0.56883900e+0, -0.80055922e+0, 0.10901431e+0, -0.49745610e+0, -0.90988445e-1],
+ "t": [1.000, 0.320, 0.505, 0.672, 0.843, 0.898, 1.205, 1.786, 2.770, 1.786, 2.590, 1.294],
+ "type": "ResidualHelmholtzPower"
+ },
+ {
+ "beta": [0.625, 0.638, 3.91, 0.156, 0.157, 0.153, 1.16, 1.73, 383, 0.112, 0.119],
+ "d": [1, 1, 2, 3, 3, 2, 1, 2, 3, 1, 1],
+ "epsilon": [ 0.2053, 0.409, 0.6, 1.203, 1.829, 1.397, 1.39, 0.539, 0.934, 2.369, 2.43],
+ "eta": [2.067, 1.522, 8.82, 1.722, 0.679, 1.883, 3.925, 2.461, 28.2, 0.753, 0.82],
+ "gamma": [0.71, 0.86, 1.94, 1.48, 1.49, 1.945, 3.02, 1.11, 1.17, 1.33, 0.24],
+ "n": [-0.14667177e+1, 0.18914690e+1, -0.13837010e+0, -0.38696450e+0, 0.12657020e+0, 0.60578100e+0, 0.11791890e+1, -0.47732679e+0, -0.99218575e-1, -0.57479320e+0, 0.37729230e-2],
+ "t": [2.830, 2.548, 4.650, 1.385, 1.460, 1.351, 0.660, 1.496, 1.830, 1.616, 4.970],
+ "type": "ResidualHelmholtzGaussian"
+ }
+ ],
+ "gas_constant": 1.0,
+ "gas_constant_units": "LJ units",
+ "molar_mass": 1.0,
+ "molar_mass_units": "LJ units",
+ "p_max": 100000,
+ "p_max_units": "LJ units",
+ "pseudo_pure": false
+ }
+ ],
+ "INFO":{
+ "NAME": "LennardJones",
+ "REFPROP_NAME": "LJF",
+ "CAS": "N/A"
+ }
+ }
+
+ )";
+
+ return teqp::build_multifluid_JSONstr({ contents }, "{}", "{}");
+ }
+};
\ No newline at end of file
diff --git a/interface/multifluid.cpp b/interface/multifluid.cpp
index 49e6768..594e955 100644
--- a/interface/multifluid.cpp
+++ b/interface/multifluid.cpp
@@ -2,6 +2,7 @@
#include "teqp/models/multifluid.hpp"
#include "teqp/derivs.hpp"
+#include "teqp/models/mie/lennardjones.hpp"
#include "multifluid_shared.hpp"
@@ -19,4 +20,6 @@ void add_multifluid(py::module& m) {
m.def("build_alias_map", &build_alias_map, py::arg("root"));
m.def("collect_component_json", &collect_component_json, py::arg("identifiers"), py::arg("root"));
m.def("get_departure_json", &get_departure_json, py::arg("name"), py::arg("root"));
+
+ m.def("build_LJ126_TholJPCRD2016", &teqp::build_LJ126_TholJPCRD2016);
}
\ No newline at end of file
--
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