Parameter optimization upon the self-assembly of a linear carbon chain by molecular dynamics in reactive force field simulations

Abstract

The influence of the interchain distance in a carbine crystal on the quality of self-assembly of a linear carbon chain in a reactive force field is studied. A model of the working region in a cell with lateral periodic boundaries is presented. The optimal interchain distance for maximizing the useful area of the substrate is found. The temperature threshold of the effective self-assembly of a linear carbon chain is determined.