Shunyaya Symbolic Mathematical Chemistry — Hydrogen combustion (water formation); Ammonia synthesis (Haber) (6.1, 6.2)

Why this page. Bond-basis, plain ASCII worked examples that show the sign and boundedness of RSI and the sign-preserving realization RSI_env = g_t * RSI. Numbers are illustrative; sign is the invariant. Use clamps and guards throughout.


6.1 Hydrogen combustion (water formation)

Reaction
2 H2 + O2 -> 2 H2O

Bond basis (kJ/mol)
B_H-H = 436, B_O=O = 498, B_O-H = 463

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

Tally (contrast)

E_broken = 2*(B_H-H) + 1*(B_O=O)
         = 2*436 + 498
         = 872 + 498
         = 1370

E_formed = 4*(B_O-H)
         = 4*463
         = 1852

e = (E_formed - E_broken) / E_unit
  = (1852 - 1370) / 100
  = 4.82

Alignment assignment (symmetric, bounded)

a_r = tanh(-c*e) = tanh(-0.5 * 4.82) = tanh(-2.41) ~ -0.98399553
a_p = tanh(+c*e) = tanh(+2.41)        ~ +0.98399553

# 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 * (-2.41) = -7.23
V_p = sum_p( w_p * atanh_safe(a_p, eps_a) ) = 2 * (+2.41) = +4.82

RSI = tanh( (V_p - U_r) / W_r_safe )
    = tanh( (4.82 - (-7.23)) / max(3, eps_w) )
    = tanh( 4.0166667 )
    ~ +0.99935128

Verdict
Strongly favored; bounded (|RSI| < 1). sign(e) = 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.


6.2 Ammonia synthesis (Haber)

Reaction
N2 + 3 H2 -> 2 NH3

Bond basis (kJ/mol)
B_N#N = 945, B_H-H = 436, B_N-H = 391

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

Tally (contrast)

E_broken = 1*(B_N#N) + 3*(B_H-H)
         = 945 + 3*436
         = 945 + 1308
         = 2253

E_formed = 6*(B_N-H)
         = 6*391
         = 2346

e = (E_formed - E_broken) / E_unit
  = (2346 - 2253) / 100
  = 0.93

Alignment assignment (symmetric, bounded)

a_r = tanh(-c*e) = tanh(-0.5 * 0.93) = tanh(-0.465) ~ -0.43415057
a_p = tanh(+c*e) = tanh(+0.465)                     ~ +0.43415057

# 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| + |3| = 4
U_r = sum_r( w_r * atanh_safe(a_r, eps_a) ) = 4 * (-0.46500000) = -1.86000000
V_p = sum_p( w_p * atanh_safe(a_p, eps_a) ) = 2 * (+0.46500000) = +0.93000000

RSI = tanh( (V_p - U_r) / W_r_safe )
    = tanh( (0.93 - (-1.86)) / max(4, eps_w) )
    = tanh( 0.6975 )
    ~ +0.60277853

If gated (illustrative)

g_t = 0.90 -> RSI_env = 0.90 * 0.60277853 ~ 0.542501
g_t = 0.30 -> RSI_env = 0.30 * 0.60277853 ~ 0.180834

Verdict
Favored (moderate); bounded (|RSI| < 1); sign(e) is positive and equals sign(RSI). If a condition gate is applied, g_t modulates magnitude only and preserves sign.

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


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