A mathematical programming model for computing the Fries number of a fullerene

作者：Salami M; Ahmadi M B^*

来源：Applied Mathematical Modelling, 2015, 39(18): 5473-5479.

DOI：10.1016/j.apm.2015.01.005

• Binary integer linear programming
• Quadratic programming problem
• Perfect matching
• Fries number
• Fullerenes

A fullerene graph is a cubic 3-connected plane graph with pentagonal and hexagonal faces. The Fries number of a fullerene is the maximum number of benzene-like faces over all possible perfect matchings. The Fries number and its associated Kekule structure of a fullerene play a key role in molecular energy and stability. In this paper we propose a binary integer linear programming and a quadratic programming model for determining the Fries number of a fullerene. Moreover, interior point approach, as one of the most robust optimization techniques, is implemented to find the optimal solution of the proposed quadratic programming problem in moderate computing time.

• 出版日期2015-9-15