From ce9c3e57e4e58455f446c66aafa4688905ae9c5c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jonas=20Frei=C3=9Fmann?= <57762052+jfreissmann@users.noreply.github.com> Date: Tue, 28 Nov 2023 03:32:20 +0100 Subject: [PATCH] Addition of EoS JSON of R1336mzz(E) from Akasaka-IJT-2023 (#2309) * Add EOS JSON for R1336mzz(E) from Akasaka-IJT-2023. * Add BibTeX entry for Akasaka-IJT-2023. * Add BibTeX_EOS label in R1336mzz(E).json. * Update R1336mzz(E).json Fix the triple point liquid density, without it, VLE calculations fail --------- Co-authored-by: Ian Bell --- CoolPropBibTeXLibrary.bib | 12 ++ dev/fluids/R1336mzz(E).json | 330 ++++++++++++++++++++++++++++++++++++ 2 files changed, 342 insertions(+) create mode 100644 dev/fluids/R1336mzz(E).json diff --git a/CoolPropBibTeXLibrary.bib b/CoolPropBibTeXLibrary.bib index cbf5b449..9f7ebe8d 100644 --- a/CoolPropBibTeXLibrary.bib +++ b/CoolPropBibTeXLibrary.bib @@ -104,6 +104,18 @@ Timestamp = {2013.04.10} } +@Article{Akasaka-IJT-2023, + Title = {{A Helmholtz Energy Equation of State for trans-1,1,1,4,4,4-Hexafluoro-2-butene [R-1336mzz(E)]}}, + Author = {Ryo Akasaka and Marcia L. Huber and Luke Simoni and Eric W. Lemmon}, + Journal = {International Journal of Thermophysics}, + Year = {2023}, + Pages = {1003-1013}, + Volume = {44}, + + Doi = {10.1007/s10765-022-03143-5}, + Timestamp = {2023.10.24} +} + @Article{Akasaka-JPCRD-2015-R245fa, Title = {{A Fundamental Equation of State for 1,1,1,3,3-Pentafluoropropane (R-245fa)}}, Author = {Ryo Akasaka and Yong Zhou and Eric W. Lemmon}, diff --git a/dev/fluids/R1336mzz(E).json b/dev/fluids/R1336mzz(E).json new file mode 100644 index 00000000..0988bdce --- /dev/null +++ b/dev/fluids/R1336mzz(E).json @@ -0,0 +1,330 @@ +{ + "ANCILLARIES": { + "pS": { + "T_r": 403.53, + "Tmax": 403.53, + "Tmin": 0.0, + "description": "P=Pc*EXP[SUM(Ni*Theta^ti)*Tc/T]", + "n": [ + -8.2611, + 3.9076, + -3.9675, + -6.1565 + ], + "reducing_value": 2779000.0, + "t": [ + 1.0, + 1.5, + 1.88, + 4.47 + ], + "type": "pL", + "using_tau_r": true + }, + "rhoL": { + "T_r": 403.53, + "Tmax": 403.53, + "Tmin": 0.0, + "description": "D=Dc*[1+SUM(Ni*Theta^ti)]", + "n": [ + 2.1958, + 6.4706, + -13.191, + 7.7906 + ], + "reducing_value": 3129.0, + "t": [ + 0.347, + 1.42, + 1.82, + 2.232 + ], + "type": "rhoLnoexp", + "using_tau_r": false + }, + "rhoV": { + "T_r": 403.53, + "Tmax": 403.53, + "Tmin": 0.0, + "description": "D=Dc*EXP[SUM(Ni*Theta^ti)]", + "n": [ + -3.1511, + -9.2173, + -32.976, + -86.791 + ], + "reducing_value": 3129.0, + "t": [ + 0.387, + 1.34, + 3.77, + 7.85 + ], + "type": "rhoV", + "using_tau_r": false + } + }, + "EOS": [ + { + "BibTeX_CP0": "", + "BibTeX_EOS": "Akasaka-IJT-2023", + "STATES": { + "reducing": { + "T": 403.53, + "T_units": "K", + "hmolar": -99999999999, + "hmolar_units": "J/mol", + "p": 2779000.0, + "p_units": "Pa", + "rhomolar": 3129.0, + "rhomolar_units": "mol/m^3", + "smolar": 999999999999999, + "smolar_units": "J/mol/K" + }, + "sat_min_liquid": { + "T": 200.15, + "T_units": "K", + "hmolar": -999999999999, + "hmolar_units": "J/mol", + "p": 649.2750000000001, + "p_units": "Pa", + "rhomolar": 5681.7471741845075, + "rhomolar_units": "mol/m^3", + "smolar": 99999999999999999999, + "smolar_units": "J/mol/K" + }, + "sat_min_vapor": { + "T": 200.15, + "T_units": "K", + "hmolar": 9999999999999, + "hmolar_units": "J/mol", + "p": 649.2750000000001, + "p_units": "Pa", + "rhomolar": 1e-10, + "rhomolar_units": "mol/m^3", + "smolar": 9999999999999999999, + "smolar_units": "J/mol/K" + } + }, + "T_max": 410.0, + "T_max_units": "K", + "Ttriple": 200.15, + "Ttriple_units": "K", + "acentric": 0.413, + "acentric_units": "-", + "alpha0": [ + { + "a1": 0.0, + "a2": 0.0, + "type": "IdealGasHelmholtzLead" + }, + { + "a": 3.0, + "type": "IdealGasHelmholtzLogTau" + }, + { + "n": [ + -17.583859885194016, + 11.524417012948918 + ], + "t": [ + 0.0, + 1.0 + ], + "type": "IdealGasHelmholtzPower" + }, + { + "n": [ + 15.891, + 14.143 + ], + "t": [ + 1.3629717740936238, + 8.609025351275 + ], + "type": "IdealGasHelmholtzPlanckEinstein" + } + ], + "alphar": [ + { + "d": [ + 4.0, + 1.0, + 1.0, + 2.0, + 3.0, + 1.0, + 3.0, + 2.0, + 2.0, + 7.0 + ], + "l": [ + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 2.0, + 2.0, + 1.0, + 2.0, + 1.0 + ], + "n": [ + 0.08297005, + 1.1213658, + -2.0279038680756, + -0.3486706213113, + 0.13227952, + -1.3751844, + -1.3939029, + 0.11190839, + -0.90635088, + -0.050014594 + ], + "t": [ + 1.0, + 0.117, + 1.0, + 1.0, + 0.413, + 2.44, + 2.51, + 0.535, + 1.927, + 1.186 + ], + "type": "ResidualHelmholtzPower" + }, + { + "beta": [ + 1.237, + 0.384, + 1.24, + 0.46, + 1.326 + ], + "d": [ + 1.0, + 1.0, + 3.0, + 2.0, + 2.0 + ], + "epsilon": [ + 1.23, + 0.751, + 0.522, + 0.32, + 1.22 + ], + "eta": [ + 1.234, + 1.34, + 1.13, + 1.15, + 1.3 + ], + "gamma": [ + 1.21, + 2.0, + 1.216, + 2.27, + 1.26 + ], + "n": [ + 1.7953748, + 2.0579712, + -1.0433081, + -1.2459808, + -0.49712249 + ], + "t": [ + 0.876, + 1.23, + 0.875, + 0.5181, + 0.86 + ], + "type": "ResidualHelmholtzGaussian" + } + ], + "gas_constant": 8.314462618, + "gas_constant_units": "J/mol/K", + "molar_mass": 0.1640491, + "molar_mass_units": "kg/mol", + "p_max": 5700000.0, + "p_max_units": "Pa", + "pseudo_pure": false + } + ], + "INFO": { + "2DPNG_URL": "http://www.chemspider.com/ImagesHandler.ashx?id=-1", + "ALIASES": [ + "(E)-1,1,1,4,4,4-HEXAFLUORO-2-BUTENE", + "r1336mzz(e)", + "R1336mzz(E)", + "(E)-1,1,1,4,4,4-Hexafluoro-2-butene", + "R1336MZZ(E)", + "(e)-1,1,1,4,4,4-hexafluoro-2-butene" + ], + "CAS": "66711-86-2", + "CHEMSPIDER_ID": -1, + "ENVIRONMENTAL": { + "ASHRAE34": "A1", + "FH": 0, + "GWP100": 1.0, + "GWP20": 0.0, + "GWP500": 0.0, + "HH": 0, + "Name": "R1336MZZE", + "ODP": 0.0, + "PH": 1e+30 + }, + "FORMULA": "C_{4}H_{2}F_{6}", + "INCHI_KEY": "NLOLSXYRJFEOTA-OWOJBTEDSA-N", + "INCHI_STRING": "InChI=1S/C4H2F6/c5-3(6,7)1-2-4(8,9)10/h1-2H/b2-1+", + "NAME": "R1336MZZE", + "REFPROP_NAME": "R1336MZZE", + "SMILES": "?" + }, + "STATES": { + "critical": { + "T": 403.53, + "T_units": "K", + "hmolar": -99999999999, + "hmolar_units": "J/mol", + "p": 2779000.0, + "p_units": "Pa", + "rhomolar": 3129.0, + "rhomolar_units": "mol/m^3", + "smolar": 999999999999999, + "smolar_units": "J/mol/K" + }, + "triple_liquid": { + "T": 200.15, + "T_units": "K", + "hmolar": -999999999999, + "hmolar_units": "J/mol", + "p": 649.2750000000001, + "p_units": "Pa", + "rhomolar": 5681.7471741845075, + "rhomolar_units": "mol/m^3", + "smolar": 99999999999999999999, + "smolar_units": "J/mol/K" + }, + "triple_vapor": { + "T": 200.15, + "T_units": "K", + "hmolar": 9999999999999, + "hmolar_units": "J/mol", + "p": 649.2750000000001, + "p_units": "Pa", + "rhomolar": 1e-10, + "rhomolar_units": "mol/m^3", + "smolar": 9999999999999999999, + "smolar_units": "J/mol/K" + } + } +}