import chemicals from numpy.testing import assert_allclose from thermo import Chemical import openpnm as op class HeatCapacityTest: def setup_class(self): self.net = op.network.Cubic(shape=[3, 3, 3]) def test_generic_chemicals_for_pure_gas(self): mods = [ # chemicals.heat_capacity.TRCCp, # Requires constants # chemicals.heat_capacity.Shomate, # Requires constants # chemicals.heat_capacity.Lastovka_Shaw, # Requires similarity_valiable ] n2 = op.phase.Species(network=self.net, species='nitrogen') vals = [] for f in mods: vals.append(op.models.phase.chemicals_wrapper(phase=n2, f=f).mean()) assert_allclose(vals, 0, rtol=.3) def test_generic_chemicals_for_pure_liq(self): mods = [ # chemicals.heat_capacity.Zabransky_quasi_polynomial, # Requires constants # chemicals.heat_capacity.Zabransky_cubic, # Requires constants # chemicals.heat_capacity.Rowlinson_Poling, # Requires Cpgm # chemicals.heat_capacity.Rowlinson_Bondi, # Requires Cpgm # chemicals.heat_capacity.Dadgostar_Shaw, # Needs similarity_variable # chemicals.heat_capacity.Shomate, # Requires constants ] h2o = op.phase.Species(network=self.net, species='water') a = Chemical('h2o') h2o['pore.heat_capacity_gas'] = a.Cpgm vals = [] for f in mods: vals.append(op.models.phase.chemicals_wrapper(phase=h2o, f=f).mean()) assert_allclose(vals, 0, rtol=0.2) def test_custom_implementations(self): pn = op.network.Demo() ch4 = op.phase.Species(network=pn, species='ch4') ch4['pore.temperature'] = 100 a = Chemical('ch4') a.T = 100 ch4['pore.heat_capacity_gas'] = a.Cpgm Cp_ref = chemicals.heat_capacity.Rowlinson_Poling( T=ch4['pore.temperature'][0], Tc=ch4['param.critical_temperature'], omega=ch4['param.acentric_factor'], Cpgm=ch4['pore.heat_capacity_gas'][0]) Cp_calc = op.models.phase.heat_capacity.liquid_pure_rp(ch4) assert_allclose(Cp_ref, Cp_calc, rtol=1e-10) if __name__ == '__main__': t = HeatCapacityTest() self = t t.setup_class() for item in t.__dir__(): if item.startswith('test'): print(f"Running test: {item}") t.__getattribute__(item)()