Abstract: AimTo simulate the inhalation of the C₂₁H₂₇NO and C₂₉H₄₁NO molecules, the effective components of methadone and buprenorphine, into carbon nanotubes, and discuss the feasibility of the loading of methadone and buprenorphine into carbon nanotubes. MethodsThe MM+ force-field based molecular dynamics (MD) method uas used. ResultsThe ends-opened carbon nanotubes with diameter larger than 1 or 1.25 nm can initiatively inhale the C₂₁H₂₇NO or C₂₉H₄₁NO4 molecule, and both two molecules have higher potential energy at the open ends of the carbon tubes than that at the middle of the tubes; the present single-walled nanotubes are very suitable for the loading of methadone and buprenorphine. ConclusionIt is possible to make sustained-release detoxification agents with methadone- or buprenorphine-loaded carbon nanotubes.