Method for the selection of an operative component for amalgamating a multiple phase system into a single phase system, dispersion or emulsion

A computer-implemented method of selecting an operative component to effect the combination of at least a first and a second immiscible phase into a single phase system, dispersion or emulsion,

• wherein the first and second phases are immiscible with each other,
• the method comprising the steps of:
• a) selecting a first candidate operative component and providing to a computing system in a machine readable form a sigma profile associated with the first candidate operative component and thereafter, performing on the computing system the following steps;
• b) computing the value of the free energy of mixing for the operative component and the components in the first and the second immiscible phases;
• c) if the free energy of mixing as computed in step b) is greater than zero, mutating the sigma profile of the first candidate operative component to define a hypothetical sigma profile of a candidate substitute operative component;
• d) computing the value of the free energy of mixing for the candidate substitute operative component and the components in the first and the second immiscible phases;
• e) repeating steps c) and d) either for a predetermined number of repetitions or until the value of the free energy of mixing of a combination of the candidate substitute operative component and the first and a second immiscible phases is less than zero, whichever first occurs;
• and, thereafter
• f) identifying a substitute material, if any, that exhibits a sigma profile corresponding to the mutated sigma profile of that candidate substitute operative component, if any, that produces a combination of the candidate substitute operative component and the first and a second immiscible phases having a free energy of mixing less than zero;
• and
• g) outputting from the computing system the identity of the substitute material, if any.