From 204ddd67f79d5addd759eefaaff1042bbd271be3 Mon Sep 17 00:00:00 2001 From: Philipp Rehner Date: Tue, 16 Aug 2022 15:42:43 +0200 Subject: [PATCH 1/2] Backwards compatibility of `AssociationRecord` and `PcSaftRecord` --- parameters/pcsaft/gross2002.json | 144 +++------ parameters/pcsaft/loetgeringlin2015_homo.json | 16 +- parameters/pcsaft/loetgeringlin2018.json | 288 +++++------------- parameters/pcsaft/rehner2020.json | 222 +++++--------- parameters/pcsaft/sauer2014_hetero.json | 16 +- .../pcsaft/sauer2014_hetero_joback.json | 16 +- parameters/pcsaft/sauer2014_homo.json | 36 +-- parameters/pcsaft/sauer2014_homo_joback.json | 16 +- src/association/mod.rs | 16 +- src/association/python.rs | 10 +- src/pcsaft/parameters.rs | 13 +- src/pcsaft/python.rs | 2 +- 12 files changed, 239 insertions(+), 556 deletions(-) diff --git a/parameters/pcsaft/gross2002.json b/parameters/pcsaft/gross2002.json index 7a2d5fe42..b888201d8 100644 --- a/parameters/pcsaft/gross2002.json +++ b/parameters/pcsaft/gross2002.json @@ -12,12 +12,8 @@ "m": 1.5255, "sigma": 3.23, "epsilon_k": 188.9, - "association_record": { - "kappa_ab": 0.035176, - "epsilon_k_ab": 2899.5, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.035176, + "epsilon_k_ab": 2899.5 }, "molarweight": 32.042 }, @@ -34,12 +30,8 @@ "m": 2.3827, "sigma": 3.1771, "epsilon_k": 198.24, - "association_record": { - "kappa_ab": 0.032384, - "epsilon_k_ab": 2653.4, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.032384, + "epsilon_k_ab": 2653.4 }, "molarweight": 46.069 }, @@ -56,12 +48,8 @@ "m": 2.9997, "sigma": 3.2522, "epsilon_k": 233.4, - "association_record": { - "kappa_ab": 0.015268, - "epsilon_k_ab": 2276.8, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.015268, + "epsilon_k_ab": 2276.8 }, "molarweight": 60.096 }, @@ -78,12 +66,8 @@ "m": 2.7515, "sigma": 3.6139, "epsilon_k": 259.59, - "association_record": { - "kappa_ab": 0.006692, - "epsilon_k_ab": 2544.6, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.006692, + "epsilon_k_ab": 2544.6 }, "molarweight": 74.123 }, @@ -100,12 +84,8 @@ "m": 3.626, "sigma": 3.4508, "epsilon_k": 247.28, - "association_record": { - "kappa_ab": 0.010319, - "epsilon_k_ab": 2252.1, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.010319, + "epsilon_k_ab": 2252.1 }, "molarweight": 88.15 }, @@ -122,12 +102,8 @@ "m": 3.5146, "sigma": 3.6735, "epsilon_k": 262.32, - "association_record": { - "kappa_ab": 0.005747, - "epsilon_k_ab": 2538.9, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.005747, + "epsilon_k_ab": 2538.9 }, "molarweight": 102.177 }, @@ -144,12 +120,8 @@ "m": 4.3985, "sigma": 3.545, "epsilon_k": 253.46, - "association_record": { - "kappa_ab": 0.001155, - "epsilon_k_ab": 2878.5, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.001155, + "epsilon_k_ab": 2878.5 }, "molarweight": 116.203 }, @@ -166,12 +138,8 @@ "m": 4.3555, "sigma": 3.7145, "epsilon_k": 262.74, - "association_record": { - "kappa_ab": 0.002197, - "epsilon_k_ab": 2754.8, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.002197, + "epsilon_k_ab": 2754.8 }, "molarweight": 130.23 }, @@ -188,12 +156,8 @@ "m": 4.6839, "sigma": 3.7292, "epsilon_k": 263.64, - "association_record": { - "kappa_ab": 0.001427, - "epsilon_k_ab": 2941.9, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.001427, + "epsilon_k_ab": 2941.9 }, "molarweight": 144.257 }, @@ -210,12 +174,8 @@ "m": 3.0929, "sigma": 3.2085, "epsilon_k": 208.42, - "association_record": { - "kappa_ab": 0.024675, - "epsilon_k_ab": 2253.9, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.024675, + "epsilon_k_ab": 2253.9 }, "molarweight": 60.096 }, @@ -232,12 +192,8 @@ "m": 2.5487, "sigma": 3.9053, "epsilon_k": 266.01, - "association_record": { - "kappa_ab": 0.001863, - "epsilon_k_ab": 2618.8, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.001863, + "epsilon_k_ab": 2618.8 }, "molarweight": 88.15 }, @@ -254,12 +210,8 @@ "m": 1.0656, "sigma": 3.0007, "epsilon_k": 366.51, - "association_record": { - "kappa_ab": 0.034868, - "epsilon_k_ab": 2500.7, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.034868, + "epsilon_k_ab": 2500.7 }, "molarweight": 18.015 }, @@ -276,12 +228,8 @@ "m": 2.3967, "sigma": 2.8906, "epsilon_k": 214.94, - "association_record": { - "kappa_ab": 0.095103, - "epsilon_k_ab": 684.3, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.095103, + "epsilon_k_ab": 684.3 }, "molarweight": 31.06 }, @@ -298,12 +246,8 @@ "m": 2.7046, "sigma": 3.1343, "epsilon_k": 221.53, - "association_record": { - "kappa_ab": 0.017275, - "epsilon_k_ab": 854.7, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.017275, + "epsilon_k_ab": 854.7 }, "molarweight": 45.09 }, @@ -320,12 +264,8 @@ "m": 2.4539, "sigma": 3.5347, "epsilon_k": 250.52, - "association_record": { - "kappa_ab": 0.022674, - "epsilon_k_ab": 1028.1, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.022674, + "epsilon_k_ab": 1028.1 }, "molarweight": 59.11 }, @@ -342,12 +282,8 @@ "m": 2.5908, "sigma": 3.4777, "epsilon_k": 231.8, - "association_record": { - "kappa_ab": 0.02134, - "epsilon_k_ab": 932.2, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.02134, + "epsilon_k_ab": 932.2 }, "molarweight": 59.11 }, @@ -364,12 +300,8 @@ "m": 2.6607, "sigma": 3.7021, "epsilon_k": 335.47, - "association_record": { - "kappa_ab": 0.074883, - "epsilon_k_ab": 1351.6, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.074883, + "epsilon_k_ab": 1351.6 }, "molarweight": 93.13 }, @@ -386,12 +318,8 @@ "m": 1.3403, "sigma": 3.8582, "epsilon_k": 211.59, - "association_record": { - "kappa_ab": 0.07555, - "epsilon_k_ab": 3044.4, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.07555, + "epsilon_k_ab": 3044.4 }, "molarweight": 60.053 } diff --git a/parameters/pcsaft/loetgeringlin2015_homo.json b/parameters/pcsaft/loetgeringlin2015_homo.json index 88348dcb1..ff9df6b16 100644 --- a/parameters/pcsaft/loetgeringlin2015_homo.json +++ b/parameters/pcsaft/loetgeringlin2015_homo.json @@ -275,12 +275,8 @@ "m": 0.40200, "sigma": 3.2859, "epsilon_k": 488.66, - "association_record": { - "epsilon_k_ab": 2517.0, - "kappa_ab": 0.006825, - "na": 1.0, - "nb": 1.0 - }, + "epsilon_k_ab": 2517.0, + "kappa_ab": 0.006825, "viscosity": [ -15.7583e-3, -2.5654e-1, @@ -296,12 +292,8 @@ "m": 0.40558, "sigma": 3.6456, "epsilon_k": 467.59, - "association_record": { - "epsilon_k_ab": 1064.6, - "kappa_ab": 0.026662, - "na": 1.0, - "nb": 1.0 - }, + "epsilon_k_ab": 1064.6, + "kappa_ab": 0.026662, "viscosity": [ -4.4048e-3, -0.6089e-1, diff --git a/parameters/pcsaft/loetgeringlin2018.json b/parameters/pcsaft/loetgeringlin2018.json index 40200f198..989e3439c 100644 --- a/parameters/pcsaft/loetgeringlin2018.json +++ b/parameters/pcsaft/loetgeringlin2018.json @@ -894,12 +894,8 @@ "sigma": 4.7262, "epsilon_k": 295.2136, "mu": 0.9204, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1547.4422, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1547.4422, "viscosity": [ -0.6824, -2.129, @@ -923,12 +919,8 @@ "sigma": 3.3738, "epsilon_k": 226.4848, "mu": 1.0313, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 959.5053, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 959.5053, "viscosity": [ -0.3807, 2.1585, @@ -952,12 +944,8 @@ "sigma": 3.6551, "epsilon_k": 240.4467, "mu": 1.07, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 39.2881, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 39.2881, "viscosity": [ -0.8987, -2.1083, @@ -1050,12 +1038,8 @@ "sigma": 4.2631, "epsilon_k": 293.8144, "mu": 1.391, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1497.5173, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1497.5173, "viscosity": [ -0.8691, -2.3216, @@ -1079,12 +1063,8 @@ "sigma": 3.0659, "epsilon_k": 217.7082, "mu": 1.6698, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1846.2029, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1846.2029, "viscosity": [ -1.0065, -1.88906, @@ -1108,12 +1088,8 @@ "sigma": 3.0151, "epsilon_k": 205.1808, "mu": 1.6608, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1718.0488, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1718.0488, "viscosity": [ -0.9864, -1.3818, @@ -1385,12 +1361,8 @@ "sigma": 4.9185, "epsilon_k": 313.772, "mu": 1.409, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 2644.5966, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 2644.5966, "viscosity": [ -1.3992, -3.2065, @@ -1414,12 +1386,8 @@ "sigma": 3.596, "epsilon_k": 243.7089, "mu": 1.6189, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1967.8312, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1967.8312, "viscosity": [ -1.5371, -2.97397, @@ -1556,12 +1524,8 @@ "sigma": 3.6999, "epsilon_k": 249.0952, "mu": 1.6908, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 2002.9613, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 2002.9613, "viscosity": [ -1.6684, -3.9471, @@ -1673,12 +1637,8 @@ "sigma": 3.1536, "epsilon_k": 310.114, "mu": 2.4103, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 2711.6591, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 2711.6591, "viscosity": [ -0.7689, -0.9258, @@ -1702,12 +1662,8 @@ "sigma": 3.1964, "epsilon_k": 203.8245, "mu": 1.6908, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 2514.0609, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 2514.0609, "viscosity": [ -1.08153, -1.1998, @@ -1912,12 +1868,8 @@ "sigma": 5.0417, "epsilon_k": 328.7725, "mu": 1.6608, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 2220.2939, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 2220.2939, "viscosity": [ -1.1698, -3.4917, @@ -1941,12 +1893,8 @@ "sigma": 3.461, "epsilon_k": 237.6069, "mu": 1.7388, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1956.8424, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1956.8424, "viscosity": [ -1.3075, -2.24414, @@ -1970,12 +1918,8 @@ "sigma": 3.3462, "epsilon_k": 219.5951, "mu": 1.6488, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1878.5922, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1878.5922, "viscosity": [ -1.3001, -1.7492, @@ -2134,12 +2078,8 @@ "sigma": 3.8845, "epsilon_k": 259.4044, "mu": 1.6698, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 2140.2545, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 2140.2545, "viscosity": [ -1.8993, -3.0227, @@ -2185,12 +2125,8 @@ "sigma": 3.5463, "epsilon_k": 247.4674, "mu": 1.5889, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 82.5108, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 82.5108, "viscosity": [ -1.0803, -2.3348, @@ -2214,12 +2150,8 @@ "sigma": 3.3897, "epsilon_k": 235.5309, "mu": 1.6488, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1930.6231, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1930.6231, "viscosity": [ -1.218, -2.0634, @@ -2243,12 +2175,8 @@ "sigma": 3.2816, "epsilon_k": 217.9545, "mu": 1.6578, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1793.3615, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1793.3615, "viscosity": [ -1.2075, -1.7111, @@ -2361,12 +2289,8 @@ "sigma": 3.337, "epsilon_k": 246.3797, "mu": 1.3101, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1103.6088, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1103.6088, "viscosity": [ -0.369, -1.2753, @@ -2412,12 +2336,8 @@ "sigma": 3.3248, "epsilon_k": 211.5975, "mu": 1.6998, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 2519.7116, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 2519.7116, "viscosity": [ -0.577, -0.44059, @@ -2532,12 +2452,8 @@ "sigma": 5.07, "epsilon_k": 314.0984, "mu": 0.8994, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 2731.5672, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 2731.5672, "viscosity": [ -1.3279, -3.1517, @@ -2561,12 +2477,8 @@ "sigma": 3.729, "epsilon_k": 253.6291, "mu": 1.6099, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 2073.3555, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 2073.3555, "viscosity": [ -1.4657, -2.71167, @@ -2678,12 +2590,8 @@ "sigma": 3.9962, "epsilon_k": 266.5143, "mu": 1.6608, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 2150.7482, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 2150.7482, "viscosity": [ -2.0036, -3.7363, @@ -2729,12 +2637,8 @@ "sigma": 4.9721, "epsilon_k": 315.3046, "mu": 1.421, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 2476.9879, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 2476.9879, "viscosity": [ -1.2518, -2.9995, @@ -2758,12 +2662,8 @@ "sigma": 3.3562, "epsilon_k": 228.8515, "mu": 1.6488, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1869.8446, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1869.8446, "viscosity": [ -1.3896, -2.58867, @@ -2787,12 +2687,8 @@ "sigma": 3.3545, "epsilon_k": 220.9018, "mu": 1.6488, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1721.3869, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1721.3869, "viscosity": [ -1.3845, -1.1782, @@ -2883,12 +2779,8 @@ "sigma": 4.656, "epsilon_k": 302.1019, "mu": 1.5499, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1923.3059, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1923.3059, "viscosity": [ -0.9812, -2.6533, @@ -2912,12 +2804,8 @@ "sigma": 3.2421, "epsilon_k": 228.6214, "mu": 1.7, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1835.0315, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1835.0315, "viscosity": [ -1.1188, -2.22062, @@ -2941,12 +2829,8 @@ "sigma": 3.0076, "epsilon_k": 200.0793, "mu": 1.6668, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1713.2429, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1713.2429, "viscosity": [ -1.1043, -1.0389, @@ -2970,12 +2854,8 @@ "sigma": 3.0947, "epsilon_k": 203.9658, "mu": 1.6399, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1806.0011, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1806.0011, "viscosity": [ -1.1043, -0.9823, @@ -3089,12 +2969,8 @@ "sigma": 3.1114, "epsilon_k": 217.4541, "mu": 1.1692, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 86.0572, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 86.0572, "viscosity": [ -0.7383, -1.7723, @@ -3118,12 +2994,8 @@ "sigma": 3.0742, "epsilon_k": 217.3745, "mu": 1.6788, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 2044.5298, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 2044.5298, "viscosity": [ -0.8756, -1.47721, @@ -3147,12 +3019,8 @@ "sigma": 2.918, "epsilon_k": 198.5953, "mu": 1.6608, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1871.8788, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1871.8788, "viscosity": [ -0.847, -1.0735, @@ -3311,12 +3179,8 @@ "sigma": 3.9832, "epsilon_k": 266.3354, "mu": 1.55, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 2238.1838, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 2238.1838, "viscosity": [ -1.7882, -2.8133, @@ -3428,12 +3292,8 @@ "sigma": 3.9862, "epsilon_k": 265.7028, "mu": 1.6488, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 2212.4364, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 2212.4364, "viscosity": [ -1.7295, -2.8003, @@ -3479,12 +3339,8 @@ "sigma": 3.38, "epsilon_k": 225.1381, "mu": 1.6698, - "association_record": { - "kappa_ab": 0.03, - "epsilon_k_ab": 1888.8681, - "na": 1.0, - "nb": 1.0 - }, + "kappa_ab": 0.03, + "epsilon_k_ab": 1888.8681, "viscosity": [ -1.6044, -3.44231, diff --git a/parameters/pcsaft/rehner2020.json b/parameters/pcsaft/rehner2020.json index d559a14d1..87d9d42e6 100644 --- a/parameters/pcsaft/rehner2020.json +++ b/parameters/pcsaft/rehner2020.json @@ -13,12 +13,8 @@ "m": 1.0, "sigma": 2.937523956051823, "epsilon_k": 272.02757407828676, - "association_record": { - "kappa_ab": 0.04448012165716923, - "epsilon_k_ab": 3125.3202766200056, - "na": 1, - "nb": 1 - } + "kappa_ab": 0.04448012165716923, + "epsilon_k_ab": 3125.3202766200056 } }, { @@ -35,12 +31,9 @@ "m": 1.6330279759286626, "sigma": 2.4570046159550527, "epsilon_k": 238.31794591948915, - "association_record": { - "kappa_ab": 0.037807044304069184, - "epsilon_k_ab": 2749.004567423258, - "na": 2, - "nb": 1 - } + "kappa_ab": 0.037807044304069184, + "epsilon_k_ab": 2749.004567423258, + "na": 2 } }, { @@ -57,12 +50,10 @@ "m": 1.8668282082622842, "sigma": 2.395032022200541, "epsilon_k": 169.7751872692369, - "association_record": { - "kappa_ab": 0.13373757842938191, - "epsilon_k_ab": 1772.0393059972052, - "na": 2, - "nb": 2 - } + "kappa_ab": 0.13373757842938191, + "epsilon_k_ab": 1772.0393059972052, + "na": 2, + "nb": 2 } }, { @@ -80,12 +71,8 @@ "sigma": 3.0053968064475254, "epsilon_k": 166.6147951235982, "mu": 1.6152087869692175, - "association_record": { - "kappa_ab": 0.09819448826630345, - "epsilon_k_ab": 2667.2518268470913, - "na": 1, - "nb": 1 - } + "kappa_ab": 0.09819448826630345, + "epsilon_k_ab": 2667.2518268470913 } }, { @@ -103,12 +90,9 @@ "sigma": 2.9895654834474055, "epsilon_k": 115.19417276271591, "mu": 1.9373715367486852, - "association_record": { - "kappa_ab": 0.038235772849856756, - "epsilon_k_ab": 2377.871413812318, - "na": 2, - "nb": 1 - } + "kappa_ab": 0.038235772849856756, + "epsilon_k_ab": 2377.871413812318, + "na": 2 } }, { @@ -126,12 +110,10 @@ "sigma": 2.8129248869728167, "epsilon_k": 117.77773610908815, "mu": 1.5050185176397637, - "association_record": { - "kappa_ab": 0.082906656369032, - "epsilon_k_ab": 1784.1459137848506, - "na": 2, - "nb": 2 - } + "kappa_ab": 0.082906656369032, + "epsilon_k_ab": 1784.1459137848506, + "na": 2, + "nb": 2 } }, { @@ -148,12 +130,10 @@ "m": 2.4858111592517935, "sigma": 2.7309279912978557, "epsilon_k": 101.0845669390466, - "association_record": { - "kappa_ab": 0.11953491759977186, - "epsilon_k_ab": 1834.845540500216, - "na": 2, - "nb": 2 - } + "kappa_ab": 0.11953491759977186, + "epsilon_k_ab": 1834.845540500216, + "na": 2, + "nb": 2 } }, { @@ -170,12 +150,10 @@ "m": 3.0177191329816138, "sigma": 2.9146460964033283, "epsilon_k": 124.58467252505255, - "association_record": { - "kappa_ab": 0.10067627754508424, - "epsilon_k_ab": 1810.4338396651838, - "na": 2, - "nb": 2 - } + "kappa_ab": 0.10067627754508424, + "epsilon_k_ab": 1810.4338396651838, + "na": 2, + "nb": 2 } }, { @@ -192,12 +170,10 @@ "m": 2.7557896027662503, "sigma": 3.311440076695859, "epsilon_k": 144.37733584205245, - "association_record": { - "kappa_ab": 0.05810650285845608, - "epsilon_k_ab": 1959.8294504365563, - "na": 2, - "nb": 2 - } + "kappa_ab": 0.05810650285845608, + "epsilon_k_ab": 1959.8294504365563, + "na": 2, + "nb": 2 } }, { @@ -214,12 +190,10 @@ "m": 3.318220777078113, "sigma": 3.3475818564926207, "epsilon_k": 163.6648110273199, - "association_record": { - "kappa_ab": 0.07216895211562263, - "epsilon_k_ab": 1862.0561323915151, - "na": 2, - "nb": 2 - } + "kappa_ab": 0.07216895211562263, + "epsilon_k_ab": 1862.0561323915151, + "na": 2, + "nb": 2 } }, { @@ -236,12 +210,10 @@ "m": 3.2860051452076284, "sigma": 3.5782776734658577, "epsilon_k": 179.754303082289, - "association_record": { - "kappa_ab": 0.0762520371571717, - "epsilon_k_ab": 1824.6154575116475, - "na": 2, - "nb": 2 - } + "kappa_ab": 0.0762520371571717, + "epsilon_k_ab": 1824.6154575116475, + "na": 2, + "nb": 2 } }, { @@ -258,12 +230,8 @@ "m": 3.3311680900063463, "sigma": 3.7482827652225086, "epsilon_k": 270.86189939448803, - "association_record": { - "kappa_ab": 0.002566318648210027, - "epsilon_k_ab": 2778.9261790720657, - "na": 1, - "nb": 1 - } + "kappa_ab": 0.002566318648210027, + "epsilon_k_ab": 2778.9261790720657 } }, { @@ -280,12 +248,8 @@ "m": 4.25093612985804, "sigma": 3.620930465025628, "epsilon_k": 252.7630330258869, - "association_record": { - "kappa_ab": 0.003060843493411822, - "epsilon_k_ab": 2700.937487295063, - "na": 1, - "nb": 1 - } + "kappa_ab": 0.003060843493411822, + "epsilon_k_ab": 2700.937487295063 } }, { @@ -302,12 +266,8 @@ "m": 4.001221642367511, "sigma": 3.8281719743325215, "epsilon_k": 268.72917896983984, - "association_record": { - "kappa_ab": 0.0031104598923094376, - "epsilon_k_ab": 2804.2762044751535, - "na": 1, - "nb": 1 - } + "kappa_ab": 0.0031104598923094376, + "epsilon_k_ab": 2804.2762044751535 } }, { @@ -324,12 +284,8 @@ "m": 4.047137615762045, "sigma": 3.942380472821992, "epsilon_k": 278.68277806898686, - "association_record": { - "kappa_ab": 0.0014907242131781597, - "epsilon_k_ab": 3103.6530564736395, - "na": 1, - "nb": 1 - } + "kappa_ab": 0.0014907242131781597, + "epsilon_k_ab": 3103.6530564736395 } }, { @@ -346,12 +302,8 @@ "m": 4.185921112037352, "sigma": 4.042094734564122, "epsilon_k": 281.2912655243266, - "association_record": { - "kappa_ab": 0.002493036173908781, - "epsilon_k_ab": 3023.609567972825, - "na": 1, - "nb": 1 - } + "kappa_ab": 0.002493036173908781, + "epsilon_k_ab": 3023.609567972825 } }, { @@ -368,12 +320,8 @@ "m": 5.140293804729545, "sigma": 3.977088533521953, "epsilon_k": 274.5543622578429, - "association_record": { - "kappa_ab": 0.0012672291257527345, - "epsilon_k_ab": 3223.361822388517, - "na": 1, - "nb": 1 - } + "kappa_ab": 0.0012672291257527345, + "epsilon_k_ab": 3223.361822388517 } }, { @@ -390,12 +338,10 @@ "m": 3.7734002553252854, "sigma": 2.9580225196713137, "epsilon_k": 136.16495641117777, - "association_record": { - "kappa_ab": 0.09762722816926367, - "epsilon_k_ab": 1718.8359393009746, - "na": 2, - "nb": 2 - } + "kappa_ab": 0.09762722816926367, + "epsilon_k_ab": 1718.8359393009746, + "na": 2, + "nb": 2 } }, { @@ -412,12 +358,10 @@ "m": 4.8327476817460235, "sigma": 2.9056637283694267, "epsilon_k": 149.97423748959227, - "association_record": { - "kappa_ab": 0.16261464675774262, - "epsilon_k_ab": 1469.6277485887485, - "na": 2, - "nb": 2 - } + "kappa_ab": 0.16261464675774262, + "epsilon_k_ab": 1469.6277485887485, + "na": 2, + "nb": 2 } }, { @@ -434,12 +378,10 @@ "m": 4.2949907034388595, "sigma": 3.2253888374771633, "epsilon_k": 159.24901703474268, - "association_record": { - "kappa_ab": 0.0787091926637352, - "epsilon_k_ab": 1771.398524849797, - "na": 2, - "nb": 2 - } + "kappa_ab": 0.0787091926637352, + "epsilon_k_ab": 1771.398524849797, + "na": 2, + "nb": 2 } }, { @@ -456,12 +398,10 @@ "m": 4.509382495395084, "sigma": 3.1583304901996687, "epsilon_k": 162.73433804276743, - "association_record": { - "kappa_ab": 0.12199296128478557, - "epsilon_k_ab": 1516.0966359637514, - "na": 2, - "nb": 2 - } + "kappa_ab": 0.12199296128478557, + "epsilon_k_ab": 1516.0966359637514, + "na": 2, + "nb": 2 } }, { @@ -478,12 +418,10 @@ "m": 2.206326914593148, "sigma": 3.3447087805531535, "epsilon_k": 211.90069259634961, - "association_record": { - "kappa_ab": 0.041207808637705026, - "epsilon_k_ab": 2550.2519514335218, - "na": 2, - "nb": 2 - } + "kappa_ab": 0.041207808637705026, + "epsilon_k_ab": 2550.2519514335218, + "na": 2, + "nb": 2 } }, { @@ -500,12 +438,10 @@ "m": 3.485594322858587, "sigma": 3.083720347164495, "epsilon_k": 183.09717953416344, - "association_record": { - "kappa_ab": 0.08499573407848357, - "epsilon_k_ab": 2268.8453113675146, - "na": 2, - "nb": 2 - } + "kappa_ab": 0.08499573407848357, + "epsilon_k_ab": 2268.8453113675146, + "na": 2, + "nb": 2 } }, { @@ -522,12 +458,10 @@ "m": 2.294072668747126, "sigma": 3.6606590687653835, "epsilon_k": 299.7826857254255, - "association_record": { - "kappa_ab": 0.019561736415810844, - "epsilon_k_ab": 3069.7332849899476, - "na": 2, - "nb": 2 - } + "kappa_ab": 0.019561736415810844, + "epsilon_k_ab": 3069.7332849899476, + "na": 2, + "nb": 2 } } ] \ No newline at end of file diff --git a/parameters/pcsaft/sauer2014_hetero.json b/parameters/pcsaft/sauer2014_hetero.json index d5c0aa092..da9755997 100644 --- a/parameters/pcsaft/sauer2014_hetero.json +++ b/parameters/pcsaft/sauer2014_hetero.json @@ -191,12 +191,8 @@ "m": 1.0231, "sigma": 2.7702, "epsilon_k": 334.29, - "association_record": { - "epsilon_k_ab": 2575.9, - "kappa_ab": 0.009583, - "na": 1.0, - "nb": 1.0 - } + "epsilon_k_ab": 2575.9, + "kappa_ab": 0.009583 }, "molarweight": 17.00734 }, @@ -206,12 +202,8 @@ "m": 0.82284, "sigma": 3.1129, "epsilon_k": 309.93, - "association_record": { - "epsilon_k_ab": 1471.5, - "kappa_ab": 0.005769, - "na": 1.0, - "nb": 1.0 - } + "epsilon_k_ab": 1471.5, + "kappa_ab": 0.005769 }, "molarweight": 16.02238 } diff --git a/parameters/pcsaft/sauer2014_hetero_joback.json b/parameters/pcsaft/sauer2014_hetero_joback.json index c8530c96a..9198b27bf 100644 --- a/parameters/pcsaft/sauer2014_hetero_joback.json +++ b/parameters/pcsaft/sauer2014_hetero_joback.json @@ -331,12 +331,8 @@ "m": 1.0231, "sigma": 2.7702, "epsilon_k": 334.29, - "association_record": { - "epsilon_k_ab": 2575.9, - "kappa_ab": 0.009583, - "na": 1.0, - "nb": 1.0 - } + "epsilon_k_ab": 2575.9, + "kappa_ab": 0.009583 }, "molarweight": 17.00734, "ideal_gas_record": { @@ -353,12 +349,8 @@ "m": 0.82284, "sigma": 3.1129, "epsilon_k": 309.93, - "association_record": { - "epsilon_k_ab": 1471.5, - "kappa_ab": 0.005769, - "na": 1.0, - "nb": 1.0 - } + "epsilon_k_ab": 1471.5, + "kappa_ab": 0.005769 }, "molarweight": 16.02238, "ideal_gas_record": { diff --git a/parameters/pcsaft/sauer2014_homo.json b/parameters/pcsaft/sauer2014_homo.json index 534105508..67aa45680 100644 --- a/parameters/pcsaft/sauer2014_homo.json +++ b/parameters/pcsaft/sauer2014_homo.json @@ -17,6 +17,7 @@ }, "molarweight": 14.02658 }, + { "identifier": ">CH", "model_record": { @@ -56,7 +57,7 @@ { "identifier": "=C<", "model_record": { - "m": 0.86367, + "m": 0.86367, "sigma": 3.1815, "epsilon_k": 156.31 }, @@ -65,7 +66,7 @@ { "identifier": "C≡CH", "model_record": { - "m": 1.3279, + "m": 1.3279, "sigma": 2.9421, "epsilon_k": 223.05 }, @@ -74,7 +75,7 @@ { "identifier": "CH2_hex", "model_record": { - "m": 0.39496, + "m": 0.39496, "sigma": 3.9126, "epsilon_k": 289.03 }, @@ -83,7 +84,7 @@ { "identifier": "CH_hex", "model_record": { - "m": 0.02880, + "m": 0.02880, "sigma": 8.9779, "epsilon_k": 1306.7 }, @@ -92,7 +93,7 @@ { "identifier": "CH2_pent", "model_record": { - "m": 0.46742, + "m": 0.46742, "sigma": 3.7272, "epsilon_k": 267.16 }, @@ -101,7 +102,7 @@ { "identifier": "CH_pent", "model_record": { - "m": 0.03314, + "m": 0.03314, "sigma": 7.7190, "epsilon_k": 1297.7 }, @@ -110,7 +111,7 @@ { "identifier": "CH_arom", "model_record": { - "m": 0.42335, + "m": 0.42335, "sigma": 3.7270, "epsilon_k": 274.41 }, @@ -168,7 +169,7 @@ { "identifier": "HCOO", "model_record": { - "m": 1.7525, + "m": 1.7525, "sigma": 2.9043, "epsilon_k": 229.63, "mu": 2.7916 @@ -191,12 +192,8 @@ "m": 0.40200, "sigma": 3.2859, "epsilon_k": 488.66, - "association_record": { - "epsilon_k_ab": 2517.0, - "kappa_ab": 0.006825, - "na": 1.0, - "nb": 1.0 - } + "epsilon_k_ab": 2517.0, + "kappa_ab": 0.006825 }, "molarweight": 17.00734 }, @@ -206,13 +203,10 @@ "m": 0.40558, "sigma": 3.6456, "epsilon_k": 467.59, - "association_record": { - "epsilon_k_ab": 1064.6, - "kappa_ab": 0.026662, - "na": 1.0, - "nb": 1.0 - } + "epsilon_k_ab": 1064.6, + "kappa_ab": 0.026662 }, "molarweight": 16.02238 } -] \ No newline at end of file +] + diff --git a/parameters/pcsaft/sauer2014_homo_joback.json b/parameters/pcsaft/sauer2014_homo_joback.json index 706db0339..534c9ae75 100644 --- a/parameters/pcsaft/sauer2014_homo_joback.json +++ b/parameters/pcsaft/sauer2014_homo_joback.json @@ -331,12 +331,8 @@ "m": 0.402, "sigma": 3.2859, "epsilon_k": 488.66, - "association_record": { - "epsilon_k_ab": 2517.0, - "kappa_ab": 0.006825, - "na": 1.0, - "nb": 1.0 - } + "epsilon_k_ab": 2517.0, + "kappa_ab": 0.006825 }, "molarweight": 17.00734, "ideal_gas_record": { @@ -353,12 +349,8 @@ "m": 0.40558, "sigma": 3.6456, "epsilon_k": 467.59, - "association_record": { - "epsilon_k_ab": 1064.6, - "kappa_ab": 0.026662, - "na": 1.0, - "nb": 1.0 - } + "epsilon_k_ab": 1064.6, + "kappa_ab": 0.026662 }, "molarweight": 16.02238, "ideal_gas_record": { diff --git a/src/association/mod.rs b/src/association/mod.rs index caad20385..462aaee77 100644 --- a/src/association/mod.rs +++ b/src/association/mod.rs @@ -24,13 +24,15 @@ pub struct AssociationRecord { /// Association energy parameter in units of Kelvin pub epsilon_k_ab: f64, /// \# of association sites of type A - pub na: f64, + #[serde(skip_serializing_if = "Option::is_none")] + pub na: Option, /// \# of association sites of type B - pub nb: f64, + #[serde(skip_serializing_if = "Option::is_none")] + pub nb: Option, } impl AssociationRecord { - pub fn new(kappa_ab: f64, epsilon_k_ab: f64, na: f64, nb: f64) -> Self { + pub fn new(kappa_ab: f64, epsilon_k_ab: f64, na: Option, nb: Option) -> Self { Self { kappa_ab, epsilon_k_ab, @@ -44,8 +46,8 @@ impl fmt::Display for AssociationRecord { fn fmt(&self, f: &mut fmt::Formatter<'_>) -> fmt::Result { write!(f, "AssociationRecord(kappa_ab={}", self.kappa_ab)?; write!(f, ", epsilon_k_ab={}", self.epsilon_k_ab)?; - write!(f, ", na={}", self.na)?; - write!(f, ", nb={})", self.nb) + write!(f, ", na={}", self.na.unwrap_or(1.0))?; + write!(f, ", nb={})", self.nb.unwrap_or(1.0)) } } @@ -82,8 +84,8 @@ impl AssociationParameters { sigma_assoc.push(sigma[i]); kappa_ab.push(record.kappa_ab); epsilon_k_ab.push(record.epsilon_k_ab); - na.push(record.na); - nb.push(record.nb); + na.push(record.na.unwrap_or(1.0)); + nb.push(record.nb.unwrap_or(1.0)); } } diff --git a/src/association/python.rs b/src/association/python.rs index 7a4146a63..fb9bb72b7 100644 --- a/src/association/python.rs +++ b/src/association/python.rs @@ -4,15 +4,15 @@ use feos_core::parameter::ParameterError; use pyo3::prelude::*; /// Pure component association parameters -#[pyclass(name = "AssociationRecord", unsendable)] -#[pyo3(text_signature = "(kappa_ab, epsilon_k_ab, na, nb)")] +#[pyclass(name = "AssociationRecord")] +#[pyo3(text_signature = "(kappa_ab, epsilon_k_ab, na=None, nb=None)")] #[derive(Clone)] pub struct PyAssociationRecord(pub AssociationRecord); #[pymethods] impl PyAssociationRecord { #[new] - fn new(kappa_ab: f64, epsilon_k_ab: f64, na: f64, nb: f64) -> Self { + fn new(kappa_ab: f64, epsilon_k_ab: f64, na: Option, nb: Option) -> Self { Self(AssociationRecord::new(kappa_ab, epsilon_k_ab, na, nb)) } @@ -27,12 +27,12 @@ impl PyAssociationRecord { } #[getter] - fn get_na(&self) -> f64 { + fn get_na(&self) -> Option { self.0.na } #[getter] - fn get_nb(&self) -> f64 { + fn get_nb(&self) -> Option { self.0.nb } diff --git a/src/pcsaft/parameters.rs b/src/pcsaft/parameters.rs index 8aa8856d3..dfa6c34cc 100644 --- a/src/pcsaft/parameters.rs +++ b/src/pcsaft/parameters.rs @@ -29,6 +29,7 @@ pub struct PcSaftRecord { #[serde(skip_serializing_if = "Option::is_none")] pub q: Option, /// Association parameters + #[serde(flatten)] #[serde(skip_serializing_if = "Option::is_none")] pub association_record: Option, /// Entropy scaling coefficients for the viscosity @@ -69,14 +70,14 @@ impl FromSegments for PcSaftRecord { [ record.kappa_ab * n, record.epsilon_k_ab * n, - record.na * n, - record.nb * n, + record.na.unwrap_or(1.0) * n, + record.nb.unwrap_or(1.0) * n, ] }) }) .reduce(|a, b| [a[0] + b[0], a[1] + b[1], a[2] + b[2], a[3] + b[3]]) .map(|[kappa_ab, epsilon_k_ab, na, nb]| { - AssociationRecord::new(kappa_ab, epsilon_k_ab, na, nb) + AssociationRecord::new(kappa_ab, epsilon_k_ab, Some(na), Some(nb)) }); // entropy scaling @@ -467,7 +468,7 @@ impl PcSaftParameters { .model_record .association_record .clone() - .unwrap_or_else(|| AssociationRecord::new(0.0, 0.0, 0.0, 0.0)); + .unwrap_or_else(|| AssociationRecord::new(0.0, 0.0, None, None)); write!( o, "\n|{}|{}|{}|{}|{}|{}|{}|{}|{}|{}|{}|", @@ -480,8 +481,8 @@ impl PcSaftParameters { record.model_record.q.unwrap_or(0.0), association.kappa_ab, association.epsilon_k_ab, - association.na, - association.nb + association.na.unwrap_or(1.0), + association.nb.unwrap_or(1.0) ) .unwrap(); } diff --git a/src/pcsaft/python.rs b/src/pcsaft/python.rs index a8eaaa640..00e734bfa 100644 --- a/src/pcsaft/python.rs +++ b/src/pcsaft/python.rs @@ -16,7 +16,7 @@ use std::convert::{TryFrom, TryInto}; use std::rc::Rc; /// Create a set of PC-Saft parameters from records. -#[pyclass(name = "PcSaftRecord", unsendable)] +#[pyclass(name = "PcSaftRecord")] #[pyo3( text_signature = "(m, sigma, epsilon_k, mu=None, q=None, association_record=None, viscosity=None, diffusion=None, thermal_conductivity=None)" )] From 7c0b35b51e2bb36e65065f6659b69c805e8f87cb Mon Sep 17 00:00:00 2001 From: Philipp Rehner Date: Tue, 16 Aug 2022 17:41:03 +0200 Subject: [PATCH 2/2] fix gc_pcsaft and tests --- src/gc_pcsaft/eos/parameter.rs | 6 +++--- src/gc_pcsaft/record.rs | 1 + src/pcsaft/parameters.rs | 8 ++------ tests/pcsaft/test_parameters.json | 8 ++------ 4 files changed, 8 insertions(+), 15 deletions(-) diff --git a/src/gc_pcsaft/eos/parameter.rs b/src/gc_pcsaft/eos/parameter.rs index 4872a7313..59293d40c 100644 --- a/src/gc_pcsaft/eos/parameter.rs +++ b/src/gc_pcsaft/eos/parameter.rs @@ -140,8 +140,8 @@ impl ParameterHetero for GcPcSaftEosParameters { let mut assoc = segment.model_record.association_record.clone(); if let Some(mut assoc) = assoc.as_mut() { - assoc.na *= count; - assoc.nb *= count; + assoc.na = Some(assoc.na.unwrap_or(1.0) * count); + assoc.nb = Some(assoc.nb.unwrap_or(1.0) * count); }; association_records.push(assoc); @@ -426,7 +426,7 @@ pub mod test { 2.7702, 334.29, None, - Some(AssociationRecord::new(0.009583, 2575.9, 1.0, 1.0)), + Some(AssociationRecord::new(0.009583, 2575.9, None, None)), None, ), None, diff --git a/src/gc_pcsaft/record.rs b/src/gc_pcsaft/record.rs index 56c920087..93c4fadb9 100644 --- a/src/gc_pcsaft/record.rs +++ b/src/gc_pcsaft/record.rs @@ -14,6 +14,7 @@ pub struct GcPcSaftRecord { #[serde(skip_serializing_if = "Option::is_none")] pub mu: Option, /// Association parameters + #[serde(flatten)] #[serde(skip_serializing_if = "Option::is_none")] pub association_record: Option, /// interaction range parameter for the dispersion functional diff --git a/src/pcsaft/parameters.rs b/src/pcsaft/parameters.rs index dfa6c34cc..b145211f4 100644 --- a/src/pcsaft/parameters.rs +++ b/src/pcsaft/parameters.rs @@ -844,12 +844,8 @@ pub mod utils { "m": 1.065587, "sigma": 3.000683, "epsilon_k": 366.5121, - "association_record": { - "kappa_ab": 0.034867983, - "epsilon_k_ab": 2500.6706, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.034867983, + "epsilon_k_ab": 2500.6706 }, "molarweight": 18.0152 }"#; diff --git a/tests/pcsaft/test_parameters.json b/tests/pcsaft/test_parameters.json index ef4ad70ca..988fcb3b8 100644 --- a/tests/pcsaft/test_parameters.json +++ b/tests/pcsaft/test_parameters.json @@ -92,12 +92,8 @@ "m": 1.065587, "sigma": 3.000683, "epsilon_k": 366.5121, - "association_record": { - "kappa_ab": 0.034867983, - "epsilon_k_ab": 2500.6706, - "na": 1.0, - "nb": 1.0 - } + "kappa_ab": 0.034867983, + "epsilon_k_ab": 2500.6706 }, "molarweight": 18.0152 },