CaltechAUTHORS
  A Caltech Library Service

Thermodynamic Stability of Zimmerman Self-Assembled Dendritic Supramolecules from Atomistic Molecular Dynamics Simulations

Lin, Shiang-Tai and Jang, Seung Soon and Çağin, Tahir and Goddard, William A., III (2004) Thermodynamic Stability of Zimmerman Self-Assembled Dendritic Supramolecules from Atomistic Molecular Dynamics Simulations. Journal of Physical Chemistry B, 108 (28). pp. 10041-10052. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20170524-113944002

Full text is not posted in this repository. Consult Related URLs below.

Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20170524-113944002

Abstract

We have used the vibrational density of state (DoS) derived from classical molecular dynamic (MD) simulations to investigate the origin of the generation-dependent stability of the hydrogen-bond-mediated self-assembly of supramolecular dendritic structures synthesized and characterized by Zimmerman and co-workers. In this method, the DoS distribution is calculated from the Fourier transform of the velocity autocorrelation function, and the thermodynamic properties are determined by weighting each vibrational mode with the harmonic oscillator statistics. Our simulation results confirm the experimental findings that circular and linear configurations may coexist at lower generations but that only circular forms are stable at higher generations. From analyzing the free energy extracted from the MD on both linear and hexagonal forms of the first through fourth generation dendrimers, we find that entropic contributions dominate the stability of these self-assembled systems. This method provides additional detailed information on the thermodynamic properties of suprastructures, which should be useful in the study of other complex systems such as proteins and DNA.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp037947iDOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp037947iPublisherArticle
ORCID:
AuthorORCID
Çağin, Tahir0000-0002-3665-0932
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2004 American Chemical Society. Received 19 December 2003. Published online 19 June 2004. Published in print 1 July 2004. This material is based upon work supported in part by the U.S. Army Research Laboratory and the U.S. Army Research Office under Grant No. DAAG55-97-1-0126. Other parts of this research were supported by an NSF-NIRT. The facilities of the MSC are also supported by Grants from NSF-MRI, ARO (DURIP), ONR (DURIP), ChevronTexaco, General Motors, Seiko Epson, Asahi Kasei, and the Beckman Institute.
Funders:
Funding AgencyGrant Number
Army Research Office (ARO)DAAG55-97-1-0126
NSFUNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
ChevronTexacoUNSPECIFIED
General MotorsUNSPECIFIED
Seiko EpsonUNSPECIFIED
Asahi KaseiUNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Issue or Number:28
Record Number:CaltechAUTHORS:20170524-113944002
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170524-113944002
Official Citation:Thermodynamic Stability of Zimmerman Self-Assembled Dendritic Supramolecules from Atomistic Molecular Dynamics Simulations Shiang-Tai Lin, Seung Soon Jang, Tahir Çaǧın, and William A. Goddard, III The Journal of Physical Chemistry B 2004 108 (28), 10041-10052 DOI: 10.1021/jp037947i
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:77712
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:24 May 2017 21:17
Last Modified:03 Oct 2019 18:00

Repository Staff Only: item control page