Automatic molecular design on computers is an emerging technology for
the determination of optimal fuel molecules. We developed a
computer-aided molecular design framework through a transformation
rule-based molecular evolution method. The reaction rule was used as the
elementary step to change the molecular structure. A molecule can
achieve structural variation continuously using a series of reaction
rules. The finding of the optimal molecule can be seen as the evolution
of structure in the chemical space, which was guided by using a global
optimization algorithm to select the best reaction routine. We showed
that the optimized molecule is independent of the input initial
structure, proving the robustness of the method. We then applied the
method to design gasoline molecules for motor and aviation gasoline. The
designed molecules can not only serve as competitive candidate
components for high-quality gasoline, but also accelerate the synthesis
rate of new molecules in the laboratory.
Transformation Rule-Based Molecular Evolution for Automatic Gasoline Molecule Design
