YKB4 Preset

Overview

The ykb4 preset bundles a ready-to-use ChemicalSetup based on JANAF-like Gibbs tables. It exposes a device-friendly stoichiometric matrix and a JAX-differentiable h(T) interpolator for equilibrium calculations.

Quick Start

from exogibbs.presets.ykb4 import prepare_ykb4_setup
from exogibbs.api.equilibrium import equilibrium

setup = prepare_ykb4_setup()
T, P = 1500.0, 1.0  # K, bar
b = setup.b_element_vector_reference  # or your own jnp.array([...])
result = equilibrium(setup, T=T, P=P, b=b)
print(result.x)  # mole fractions (K,)

Elements

The following elements are included in this preset (including electrons as “e-“):

C, H, He, K, N, Na, O, P, S, Ti, V, e-

Species (JANAF key)

The species list corresponds to the JANAF column in molecule_names.csv.

000: C1
001: H2
002: He1
003: K1
004: N2
005: Na1
006: O2
007: Ti1
008: V1
009: P1
010: S1
011: e1-
012: C1H1
013: C1H1N1
014: C1H1N1O1
015: C1H1O1
016: C1H2
017: C1H2O1
018: C1H3
019: C1H4
020: C1K1N1
021: C1N1
022: C1N1Na1
023: C1N1O1
024: C1N2(CNN)
025: C1N2(NCN)
026: C1O1
027: C1O2
028: C2
029: C2H1
030: C2H2
031: C2H4
032: C2H4O1
033: C2K2N2
034: C2N1
035: C2N2
036: C2N2Na2
037: C2O1
038: C3
039: C3O2
040: C4
041: C4N2
042: C5
043: H1
044: H1K1
045: H1K1O1
046: H1N1
047: H1N1O1
048: H1N1O2(cis)
049: H1N1O2(trans)
050: H1N1O3
051: H1Na1
052: H1Na1O1
053: H1O1
054: H1O2
055: H2K2O2
056: H2N1
057: H2N2
058: H2Na2O2
059: H2O1
060: H2O2
061: H3N1
062: H4N2
063: K1O1
064: K2
065: N1
066: N1O1
067: N1O2
068: N1O3
069: N2O1
070: N2O3
071: N2O4
072: N2O5
073: N3
074: Na1O1
075: Na2
076: O1
077: O3
078: N1V1
079: O1Ti1
080: O1V1
081: O2Ti1
082: O2V1
083: C1H1P1
084: C1O1S1
085: C1P1
086: C1S1
087: C1S2
088: H1P1
089: H1S1
090: H2O4S1
091: H2P1
092: H2S1
093: H3P1
094: K2O4S1
095: N1P1
096: N1S1
097: Na2O4S1
098: O1P1
099: O1S1
100: O1S2
101: O2P1
102: O2S1
103: O3S1
104: O6P4
105: O10P4
106: P1S1
107: P2
108: P4
109: P4S3
110: S2
111: S3
112: S4
113: S5
114: S6
115: S7
116: S8
117: C1+
118: C1-
119: C1H1+
120: C1H1O1+
121: C1N1+
122: C1N1-
123: C1O2-
124: C2-
125: H1+
126: H1-
127: H1K1O1+
128: H1Na1O1+
129: H1O1+
130: H1O1-
131: H2+
132: H2-
133: H3O1+
134: He1+
135: K1+
136: K1-
137: K1O1-
138: N1+
139: N1-
140: N1O1+
141: N1O2-
142: N2+
143: N2-
144: N2O1+
145: Na1+
146: Na1-
147: Na1O1-
148: O1+
149: O1-
150: O2+
151: O2-
152: P1+
153: P1-
154: S1+
155: S1-
156: Ti1+
157: Ti1-
158: V1+
159: V1-