title: Density Functional Study for Homodendrimers and Amphiphilic Dendrimers.
abstract: The conformation of homodendrimers and amphiphilic dendrimers in various solvents is studied using classical density functional theory (DFT), in which the excluded-volume effects are treated explicitly. For homodendrimers in an athermal solvent, DFT results predict a remarkable fold-back behavior for the outer generation of segments, supporting the dense-core model. A coil-to-globule transition is observed for homodendrimers in a poor solvent. The size of the dendrimers, characterized by the radius of gyration, ⟨Rg⟩, is found to follow the scaling relationship, ⟨Rg⟩ ∼ N(ν), where N is the total number of segments of the dendrimers. For amphiphilic dendrimers, DFT results show that chemical modification in the outermost generation is an effective method to drive the ends toward the periphery of the dendrimers. In particular, a conformation with a hollow interior structure could be formed for amphiphilic dendrimers with longer end spacers in a selective solvent. The resulting unimolecular micelles with a hollow core and dense shell could serve as a unique candidate for encapsulation applications, such as sustained-drug-release nanocontainers.
authors.affiliation: The State Key Laboratory of Molecular Engineering of Polymers, Key Laboratory of Computational Physical Sciences, Department of Macromolecular Science, Fudan University , Shanghai 200433, China.
authors.forename: Cangyi
authors.initials: C
authors.lastname: Chen
authors.affiliation: The State Key Laboratory of Molecular Engineering of Polymers, Key Laboratory of Computational Physical Sciences, Department of Macromolecular Science, Fudan University , Shanghai 200433, China.
authors.forename: Ping
authors.initials: P
authors.lastname: Tang
authors.affiliation: The State Key Laboratory of Molecular Engineering of Polymers, Key Laboratory of Computational Physical Sciences, Department of Macromolecular Science, Fudan University , Shanghai 200433, China.
authors.forename: Feng
authors.initials: F
authors.lastname: Qiu
authors.affiliation: Department of Physics and Astronomy, McMaster University , Hamilton, Ontario, Canada L8S 4M1.
authors.forename: An-Chang
authors.initials: AC
authors.lastname: Shi
mesh_terms: D050091:Dendrimers / Q000737:chemistry*; D004337:Drug Carriers / Q000737:chemistry; D065546:Drug Liberation; D008823:Micelles; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000737:chemistry / Q000378:metabolism; D012997:Solvents / Q000737:chemistry
chemical_list: D050091:Dendrimers; D004337:Drug Carriers; D008823:Micelles; D004364:Pharmaceutical Preparations; D012997:Solvents