Docking envelopes for the assembly of molecular bearings

Robert E. Tuzun, Karl Sohlberg, Donald W. Noid, Bobby G. Sumpter

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

To design a process for the assembly or self-assembly of a nanomachine requires knowing the degree of spatial control needed to put the components together. A useful starting point in this area of study is the concept of a docking envelope, which is a continuous region of initial condition parameter space for which two structures will dock. In this paper docking envelopes, determined from molecular dynamics simulation, are presented for the assembly of a molecular bearing consisting of two concentric carbon nanotubes. In the beginning of each simulation the outer nanotube (sleeve) is held in place and the inner nanotube (shaft) starts far away from, but is given an initial velocity toward, the sleeve. The docking envelope in this case is delineated by the initial offset from a coaxial geometry. In order to address recent concerns about the effects of zero-point energy leakage and chaos in classical simulations of nanomachine components, docking envelopes from two types of simulations are presented: fully atomistic (all degrees of freedom included) and rigid body (each nanotube rigid but shaft allowed to rotate and translate).

Original languageEnglish
Pages (from-to)37-48
Number of pages12
JournalNanotechnology
Volume9
Issue number1
DOIs
StatePublished - Mar 1998

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