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

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.

Start amount of substance	Final amount of substance	Final mass	Final Volume	Final concentration
nA,0: 5 mol	nA,f: 3 mol	mA,f: 300 g	VA: 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 g	VC: 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

Other application examples

• Simulated reaction of 2nd order of the type A + B -> C
• Dimerization of cyclopentadien
• Reaction of a monofunctional epoxy (Phenylglycidether) with a primary, bi-functional amine (aniline)
• Hydrolyse of Melamin with NaOH at three temperatures