The design of the new materials, the use of which involves a chemical bond with the descriptor of said connection means.

摘要

The invention relates to a method of estimation of a property of use, for example, the activity of a catalyst or the capacity of the confinement of a radioactive element in a matrix mineral solid, of a material mab which the active element is ab. This process comprises the use of a descriptor dab of the chemical bond between a and b, which has the dimensions of energy, and an index rab measuring the property of use of said material. The present invention also relates to a method for determining the chemical affinity of an element or set of elements b to a matrix with the aid of the descriptor dab. The processes according to the invention can advantageously be used for the design of new materials, the use of which involves the formation or the modification of at least one chemical linkage or makes it necessary to avoid the formation of said link.