Shunyaya Symbolic Mathematical Chemistry — Carbon oxidation to CO2; CO oxidation to CO2 (6.3, 6.4)

Why this page. Two bond-basis, plain ASCII worked examples that illustrate strong, positive RSI and sign-preserving realization RSI_env = g_t * RSI. Numbers are illustrative; sign is the invariant. Use clamps and guards throughout.


6.3 Carbon oxidation to CO2

Reaction
C + O2 -> CO2

Bond basis (kJ/mol)
B_O=O = 498, B_C=O ~ 805

Inputs (study constants for this example)
E_unit = 100, c = 0.5, gamma = 1

Tally (contrast)

E_broken = 1*(B_O=O)
         = 498

E_formed = 2*(B_C=O)
         = 2*805
         = 1610

e = (E_formed - E_broken) / E_unit
  = (1610 - 498) / 100
  = 11.12

Alignment assignment (symmetric, bounded)

a_r = tanh(-c*e) = tanh(-0.5 * 11.12) = tanh(-5.56) ~ -0.99997037
a_p = tanh(+c*e) = tanh(+5.56)                      ~ +0.99997037

# guard before any atanh:
a_r = clamp_a(a_r, eps_a)
a_p = clamp_a(a_p, eps_a)

RSI computation (stoichiometric weights)

W_r = |1| + |1| = 2
U_r = sum_r( w_r * atanh_safe(a_r, eps_a) ) = 2 * (-5.56) = -11.12
V_p = sum_p( w_p * atanh_safe(a_p, eps_a) ) = 1 * (+5.56) = +5.56

RSI = tanh( (V_p - U_r) / W_r_safe )
    = tanh( (5.56 - (-11.12)) / max(2, eps_w) )
    = tanh( 8.34 )
    ~ +0.99999989

Verdict
Essentially fully favored; bounded (|RSI| < 1). sign(e) is positive and equals sign(RSI). If a condition gate is applied, publish RSI_env = g_t * RSI with 0 <= g_t <= 1; the gate modulates magnitude only and preserves sign.

Data reference
See Appendix D for dataset identifiers, versions, and licence terms relevant to this example.


6.4 CO oxidation to CO2

Reaction
2 CO + O2 -> 2 CO2

Bond basis (kJ/mol)
B_C#O (in CO) ~ 1072, B_O=O = 498, B_C=O ~ 805

Inputs (study constants for this example)
E_unit = 100, c = 0.5, gamma = 1

Tally (contrast)

E_broken = 2*(B_C#O in CO) + 1*(B_O=O)
         = 2*1072 + 498
         = 2144 + 498
         = 2642

E_formed = 4*(B_C=O)
         = 4*805
         = 3220

e = (E_formed - E_broken) / E_unit
  = (3220 - 2642) / 100
  = 5.78

Alignment assignment (symmetric, bounded)

a_r = tanh(-c*e) = tanh(-0.5 * 5.78) = tanh(-2.89) ~ -0.99384159
a_p = tanh(+c*e) = tanh(+2.89)                     ~ +0.99384159

# guard before any atanh:
a_r = clamp_a(a_r, eps_a)
a_p = clamp_a(a_p, eps_a)

RSI computation (stoichiometric weights)

W_r = |2| + |1| = 3
U_r = sum_r( w_r * atanh_safe(a_r, eps_a) ) = 3 * (-2.89) = -8.67
V_p = sum_p( w_p * atanh_safe(a_p, eps_a) ) = 2 * (+2.89) = +5.78

RSI = tanh( (V_p - U_r) / W_r_safe )
    = tanh( (5.78 - (-8.67)) / max(3, eps_w) )
    = tanh( 4.8166667 )
    ~ +0.99986899

Verdict
Strongly favored; bounded (|RSI| < 1). sign(e) is positive and equals sign(RSI). If a condition gate is applied, publish RSI_env = g_t * RSI with 0 <= g_t <= 1; the gate modulates magnitude only and preserves sign.

Data reference
See Appendix D for dataset identifiers, versions, and licence terms relevant to this example.


Navigation
Previous — Hydrogen combustion (water formation); Ammonia synthesis (Haber) (6.1, 6.2)

Next — Thermal NO formation (disfavored); Weak-acid dissociation (6.5, 6.6)

Disclaimer (observation-only). All formulas and results are observation-only—not predictive or operational—and require peer validation and governance before any deployment.