Simulated reaction of 2nd order of the type A + B -> C - Example 1

Parameter log A/(s-1 l mol-1) = 5, EA = 50 kJ mol-1, Qr = - 37 kJ mol-1
Molar masses / g mol-1 A = 100, B = 50, C = 150
Densities / g ml-1 A = 1, B = 1.5, C = 2, Solvent = 1.25
Heating rates / K min-1 0.5 , 1, 2, 5, 10
Concentration relationship A : B1:5, 1:4, 1:3, 1:2, 1:1, 5:32, 9:1

Characteristics:

  • Extreme variation of the relationship of the starting concentrations of A and B
  • Presence of strongly different solvent quantities, strongly different densities
  • Perfect adjustment to the simulated curves
  • Model parameters are practically identical to the defaults:
    lg A = 5.001 s-1(l/mol),
    EA = 50 kJ mol-1,
    Qr = -36.97 kJ mol-1
Examination of the calculated concentration profile for curve (b = 1K mi-1); based on the initial values (first column) the final concentrations should correspond to those from the last column.Examination of the calculated concentration profile for curve (b = 1K mi-1); based on the initial values (first column) the final concentrations should correspond to those from the last column.
Start amount of substanceFinal amount of substanceFinal mass Final Volume Final concentration
nA,0: 5 mol nA,f: 3 mol mA,f: 300 gVA: 300 ml cA,f: 3.3962 mol l-1
nB,0: 2 mol nB,f: 0 mol mB,f: 0 g VB: 0 ml CB,f: 0 mol l-1
nC,0: 0 mol nC,f: 2 mol mC,f: 300 gVC: 150 ml

cC,f: 2.2642 mol l-1
VSolvent: 433.33 ml
Vtotal: 883.33 ml
  • The final concentrations for A and C (dashed lines) correspond exactly to the calculate values
  • The volume change during reaction is taken into account correctly