Merge pull request #292 from FormingWorlds/hn/hppm

Allow setting Hydrogen inventory relative to mantle mass

input/aragog.toml

@@ -238,10 +238,11 @@ author  = "Harrison Nicholls, Tim Lichtenberg"
 
     # Set initial volatile inventory by planetary element abundances
     [delivery.elements]
-        CH_ratio    = 1.0       # C/H ratio in mantle/atmosphere system
-        H_oceans    = 6.0       # Hydrogen inventory in units of equivalent Earth oceans, by mass
-        N_ppmw      = 2.0       # Nitrogen inventory in ppmw relative to mantle mass, by mass
-        S_ppmw      = 200.0     # Sulfur inventory in ppmw relative to mass of melt
+        CH_ratio    = 1.0       # C/H mass ratio in mantle/atmosphere system
+        H_oceans    = 0.0       # Hydrogen inventory in units of equivalent Earth oceans
+        H_ppmw      = 109.0     # Hydrogen inventory in ppmw relative to mantle mass
+        N_ppmw      = 2.0       # Nitrogen inventory in ppmw relative to mantle mass
+        S_ppmw      = 200.0     # Sulfur inventory in ppmw relative to mantle mass
 
     # Set initial volatile inventory by partial pressures in atmosphere
     [delivery.volatiles]

input/default.toml

@@ -238,10 +238,11 @@ author  = "Harrison Nicholls, Tim Lichtenberg"
 
     # Set initial volatile inventory by planetary element abundances
     [delivery.elements]
-        CH_ratio    = 1.0       # C/H ratio in mantle/atmosphere system
-        H_oceans    = 6.0       # Hydrogen inventory in units of equivalent Earth oceans, by mass
-        N_ppmw      = 2.0       # Nitrogen inventory in ppmw relative to mantle mass, by mass
-        S_ppmw      = 200.0     # Sulfur inventory in ppmw relative to mass of melt
+        CH_ratio    = 1.0       # C/H mass ratio in mantle/atmosphere system
+        H_oceans    = 6.0       # Hydrogen inventory in units of equivalent Earth oceans
+        H_ppmw      = 0.0       # Hydrogen inventory in ppmw relative to mantle mass
+        N_ppmw      = 2.0       # Nitrogen inventory in ppmw relative to mantle mass
+        S_ppmw      = 200.0     # Sulfur inventory in ppmw relative to mantle mass
 
     # Set initial volatile inventory by partial pressures in atmosphere
     [delivery.volatiles]

input/hd63433d.toml

@@ -238,8 +238,9 @@ author  = "Harrison Nicholls, Tim Lichtenberg"
 
     # Set initial volatile inventory by planetary element abundances
     [delivery.elements]
-        CH_ratio    = 1.0       # C/H ratio in mantle/atmosphere system
+        CH_ratio    = 1.0       # C/H mass ratio in mantle/atmosphere system
         H_oceans    = 8.0       # Hydrogen inventory in units of equivalent Earth oceans, by mass
+        H_ppmw      = 0.0       # Hydrogen inventory in ppmw relative to mantle mass
         N_ppmw      = 2.01      # Nitrogen inventory in ppmw relative to mantle mass, by mass
         S_ppmw      = 235.0     # Sulfur inventory in ppmw relative to mass of melt
 

input/k218b.toml

@@ -238,8 +238,9 @@ author  = "Harrison Nicholls, Tim Lichtenberg"
 
     # Set initial volatile inventory by planetary element abundances
     [delivery.elements]
-        CH_ratio    = 0.1       # C/H ratio in mantle/atmosphere system
+        CH_ratio    = 0.1       # C/H mass ratio in mantle/atmosphere system
         H_oceans    = 60.0       # Hydrogen inventory in units of equivalent Earth oceans, by mass
+        H_ppmw      = 0.0       # Hydrogen inventory in ppmw relative to mantle mass
         N_ppmw      = 2.01      # Nitrogen inventory in ppmw relative to mantle mass, by mass
         S_ppmw      = 235.0     # Sulfur inventory in ppmw relative to mass of melt
 

input/l9859d.toml

@@ -237,8 +237,9 @@ author  = "Harrison Nicholls, Tim Lichtenberg"
 
     # Set initial volatile inventory by planetary element abundances
     [delivery.elements]
-        CH_ratio    = 1.0       # C/H ratio in mantle/atmosphere system
+        CH_ratio    = 1.0       # C/H mass ratio in mantle/atmosphere system
         H_oceans    = 8.0      # Hydrogen inventory in units of equivalent Earth oceans, by mass
+        H_ppmw      = 0.0       # Hydrogen inventory in ppmw relative to mantle mass
         N_ppmw      = 2.01      # Nitrogen inventory in ppmw relative to mantle mass, by mass
         S_ppmw      = 235.0     # Sulfur inventory in ppmw relative to mass of melt
 

input/trappist1c.toml

@@ -238,8 +238,9 @@ author  = "Harrison Nicholls, Tim Lichtenberg"
 
     # Set initial volatile inventory by planetary element abundances
     [delivery.elements]
-        CH_ratio    = 1.0       # C/H ratio in mantle/atmosphere system
+        CH_ratio    = 1.0       # C/H mass ratio in mantle/atmosphere system
         H_oceans    = 8.0       # Hydrogen inventory in units of equivalent Earth oceans, by mass
+        H_ppmw      = 0.0       # Hydrogen inventory in ppmw relative to mantle mass
         N_ppmw      = 2.01      # Nitrogen inventory in ppmw relative to mantle mass, by mass
         S_ppmw      = 235.0     # Sulfur inventory in ppmw relative to mass of melt
 

src/proteus/config/_delivery.py

@@ -13,16 +13,19 @@ class Elements:
     Attributes
     ----------
     CH_ratio: float
-        Volatile C/H nass ratio in combined mantle+atmosphere system.
+        Volatile C/H mass ratio in combined mantle+atmosphere system.
     H_oceans: float
-        Bulk hydrogen inventory in units of equivalent Earth oceans.
+        Absolute hydrogen inventory, units of equivalent Earth oceans.
+    H_ppmw: float
+        Relative hydrogen inventory, ppmw relative to mantle mass.
     N_ppmw: float
-        Bulk nitrogen inventory in ppmw relative to mantle mass.
+        Relative nitrogen inventory, ppmw relative to mantle mass.
     S_ppmw: float
-        Bulk sulfur inventory in ppmw relative to mantle mass.
+        Absolute sulfur inventory, ppmw relative to mantle mass.
     """
     CH_ratio: float = field(validator=gt(0))
-    H_oceans: float = field(validator=gt(0))
+    H_oceans: float = field(validator=ge(0))
+    H_ppmw: float = field(validator=ge(0))
     N_ppmw: float = field(validator=ge(0))
     S_ppmw: float = field(validator=ge(0))
 

src/proteus/outgas/calliope.py

@@ -7,6 +7,7 @@
 if TYPE_CHECKING:
     from proteus.config import Config
 
+from calliope.constants import molar_mass, ocean_moles
 from calliope.solve import (
     equilibrium_atmosphere,
     get_target_from_params,
@@ -35,8 +36,27 @@ def construct_options(dirs:dict, config:Config, hf_row:dict):
     solvevol_inp["T_magma"]     =  hf_row["T_magma"]
     solvevol_inp['fO2_shift_IW'] = config.outgas.fO2_shift_IW
 
+    # Sum hydrogen absolute and relative amounts...
+
+    #    absolute part
+    #         internally, calliope will convert this to mass in kg as:
+    #         H_kg = H_oceans * number_ocean_moles * molar_mass['H2']
+    H_abs = float(config.delivery.elements.H_oceans)
+
+    #    relative part
+    #        H_kg = H_rel * 1e-6 * M_mantle
+    #        then converted to units of earth oceans, and summed with absolute part
+    H_rel = config.delivery.elements.H_ppmw * 1e-6 * hf_row["M_mantle"]
+    H_rel /= ocean_moles * molar_mass['H2']
+
+    #    avoid floating point errors here
+    if H_abs < 1e-10:
+        H_abs = 0.0
+    if H_rel < 1e-10:
+        H_rel < 0.0
+
     # Elemental inventory
-    solvevol_inp['hydrogen_earth_oceans'] = config.delivery.elements.H_oceans
+    solvevol_inp['hydrogen_earth_oceans'] = H_abs + H_rel
     solvevol_inp['CH_ratio']    =           config.delivery.elements.CH_ratio
     solvevol_inp['nitrogen_ppmw'] =         config.delivery.elements.N_ppmw
     solvevol_inp['sulfur_ppmw'] =           config.delivery.elements.S_ppmw
@@ -59,6 +79,11 @@ def calc_target_masses(dirs:dict, config:Config, hf_row:dict):
     # make solvevol options
     solvevol_inp = construct_options(dirs, config, hf_row)
 
+    # warn
+    if (config.delivery.elements.H_ppmw > 1e-10) \
+        and (config.delivery.elements.H_oceans > 1e-10):
+        log.warning("Hydrogen inventory set by summing `H_ppmw` and `H_oceans`")
+
     # calculate target mass of atoms (except O, which is derived from fO2)
     if config.delivery.initial == 'elements':
         solvevol_target = get_target_from_params(solvevol_inp)

src/proteus/utils/constants.py

@@ -17,7 +17,6 @@
 R_core_earth    = 3485000.0             # m
 M_core_earth    = 1.94E24               # kg
 mol             = 6.02214076e+23        # mol definition
-ocean_moles     = 7.68894973907177e+22  # moles of H2 (or H2O) in one present-day Earth ocean
 
 # Earth heat flux, globally averaged [W m-2]
 # https://se.copernicus.org/articles/1/5/2010/

tests/integration/dummy.toml

@@ -238,6 +238,7 @@ author  = "Harrison Nicholls, Tim Lichtenberg"
     [delivery.elements]
         CH_ratio    = 1.0       # C/H ratio in mantle/atmosphere system
         H_oceans    = 6.0       # Hydrogen inventory in units of equivalent Earth oceans, by mass
+        H_ppmw      = 0.0       # Hydrogen inventory in ppmw relative to mantle mass
         N_ppmw      = 2.0       # Nitrogen inventory in ppmw relative to mantle mass, by mass
         S_ppmw      = 200.0     # Sulfur inventory in ppmw relative to mass of melt
 

tests/integration/physical.toml

@@ -239,6 +239,7 @@ author  = "Harrison Nicholls, Tim Lichtenberg"
     [delivery.elements]
         CH_ratio    = 1.0       # C/H ratio in mantle/atmosphere system
         H_oceans    = 6.0       # Hydrogen inventory in units of equivalent Earth oceans, by mass
+        H_ppmw      = 0.0       # Hydrogen inventory in ppmw relative to mantle mass
         N_ppmw      = 2.0       # Nitrogen inventory in ppmw relative to mantle mass, by mass
         S_ppmw      = 200.0     # Sulfur inventory in ppmw relative to mass of melt