WOLFRAM|DEMONSTRATIONS PROJECT

Chemical Reactions Represented on a 2D Simplex

​
number of reactants
2
3
examples with two compounds
select
examples with three compounds
select
first element
K
second element
B
Each point represents a chemical element or compound.
Click
two
different points and select elements.
This Demonstration shows the connection between the equation for a balanced chemical reaction and its geometrical representation by a simplex: the figure formed from
n+1
vertices in a space of
n
dimensions, where
n
is the number of chemical elements involved in the reaction. In two-dimensional space the simplex is a triangle, while in three-dimensional space it is a tetrahedron.
Reaction balancing requires a characteristic system of
n
equations, but its coefficient matrix should be of rank
n-1
. In fact, the coefficients are not fixed unambiguously but are proportional to each other. In this case, we choose the traditional convention of using the lowest possible positive integer values. Moreover, in order for the results to be physically valid, the coefficients in the chemical equation must be positive.
For example, the reaction
x
AB
2
→y
AB
3
+z
A
2
B
3
has
n=2
; for
A
,
x=y+2z
, and for
B
,
2x=3y+3z
(2 equations in 3 variables). The coefficient matrix is

1
-1
-2
2
-3
-3

.
By convention, the coefficients for the reactants are taken to be positive and for the products, negative; the matrix rank is equal to 2. The simplex is constructed from the columns of the coefficient matrix. In
n
dimensions, the simplex has as vertices the
n+1
columns of subscripts in the chemical reaction formula.
For the reaction to occur, the interior of the simplex must include the origin [1].
The reactions considered here involve two species (such as
O
and
N
in
2O
O
2
,
2N
O
2

N
2
O
4
, …), which generate a segment (a 1-simplex), or three species (such as
H
,
I
,
S
in
H
2
+
I
2
2HI
,
Fe
2
S
3
2Fe+3S
), which generate a triangle (2-simplex). As a result, in all possible cases, a balanced reaction is obtained.
Use the popup menus to select new chemical reactions or to view the given examples for two or three reactants and products.