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Title: Molecular Modeling of Dendrimers for Nanoscale Applications

Abstract

Dendrimers are well defined, highly branched macromolecules that radiate from a central core and are synthesized through a stepwise, repetitive reaction sequence that guarantees complete shells for each generation, leading to polymers that are monodisperse. The synthetic procedures developed for dendrimer preparation permit nearly complete control over the critical molecular design parameters, such as size, shape, surface/interior chemistry, flexibility, and topology. Recent results suggest that dendritic polymers may provide the key to developing a reliable and economical fabrication and manufacturing route to functional nanoscale materials that would have unique properties (electronic, optical, opto-electronic, magnetic, chemical, or biological). In turn, these could be used in designing new nanoscale devices. In this paper, we determine the 3D molecular structure of various dendrimers with continuous configurational Boltzmann biased direct Monte Carlo method and study their energetic and structural properties using molecular dynamics after annealing these molecular representations.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
15010431
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Nanotechnology, 11(2):77-84
Additional Journal Information:
Journal Volume: 11; Journal Issue: 2
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ANNEALING; FABRICATION; MOLECULAR STRUCTURE; MONTE CARLO METHOD; POLYMERS; COMPUTERIZED SIMULATION; MOLECULES; MOLECULAR MODELS; Environmental Molecular Sciences Laboratory

Citation Formats

Cagin, Tahir, Wang, Guofeng, Martin, Ryan, Breen, Nicholas, and Goddard, William. Molecular Modeling of Dendrimers for Nanoscale Applications. United States: N. p., 2000. Web. doi:10.1088/0957-4484/11/2/307.
Cagin, Tahir, Wang, Guofeng, Martin, Ryan, Breen, Nicholas, & Goddard, William. Molecular Modeling of Dendrimers for Nanoscale Applications. United States. doi:10.1088/0957-4484/11/2/307.
Cagin, Tahir, Wang, Guofeng, Martin, Ryan, Breen, Nicholas, and Goddard, William. Thu . "Molecular Modeling of Dendrimers for Nanoscale Applications". United States. doi:10.1088/0957-4484/11/2/307.
@article{osti_15010431,
title = {Molecular Modeling of Dendrimers for Nanoscale Applications},
author = {Cagin, Tahir and Wang, Guofeng and Martin, Ryan and Breen, Nicholas and Goddard, William},
abstractNote = {Dendrimers are well defined, highly branched macromolecules that radiate from a central core and are synthesized through a stepwise, repetitive reaction sequence that guarantees complete shells for each generation, leading to polymers that are monodisperse. The synthetic procedures developed for dendrimer preparation permit nearly complete control over the critical molecular design parameters, such as size, shape, surface/interior chemistry, flexibility, and topology. Recent results suggest that dendritic polymers may provide the key to developing a reliable and economical fabrication and manufacturing route to functional nanoscale materials that would have unique properties (electronic, optical, opto-electronic, magnetic, chemical, or biological). In turn, these could be used in designing new nanoscale devices. In this paper, we determine the 3D molecular structure of various dendrimers with continuous configurational Boltzmann biased direct Monte Carlo method and study their energetic and structural properties using molecular dynamics after annealing these molecular representations.},
doi = {10.1088/0957-4484/11/2/307},
journal = {Nanotechnology, 11(2):77-84},
number = 2,
volume = 11,
place = {United States},
year = {2000},
month = {6}
}