scholarly journals Consequences of a cosolvent on the structure and molecular dynamics of supramolecular polymers in water

2018 ◽  
Vol 9 (29) ◽  
pp. 6199-6209 ◽  
Author(s):  
René P. M. Lafleur ◽  
Xianwen Lou ◽  
Giovanni M. Pavan ◽  
Anja R. A. Palmans ◽  
E. W. Meijer
Keyword(s):  
Molecular Dynamics ◽  
Self Assembly ◽  
Structural Changes ◽  
The Self ◽  
Supramolecular Polymers ◽  
Linear Behavior ◽  
Non Linear

A cosolvent that is used to guide the self-assembly of amphiphiles in water causes abrupt structural changes, as well as non-linear behavior in the molecular dynamics of the amphiphiles.

Understanding the self-assembly of amino ester-based benzene-1,3,5-tricarboxamides using molecular dynamics simulations

2017 ◽  
Vol 19 (1) ◽  
pp. 258-266 ◽  
Author(s):  
Karteek K. Bejagam ◽  
Richard C. Remsing ◽  
Michael L. Klein ◽  
Sundaram Balasubramanian
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Supramolecular Polymers ◽  
Amino Ester ◽  
Dynamics Simulations ◽  
Hydrogen Bonded

Amino ester-based benzene-1,3,5-tricarboxamides (BTAs) are widely studied experimentally for their facile self-assembly, which leads to strong three-fold hydrogen bonded supramolecular polymers.

scholarly journals Molecular simulations of self-assembling bio-inspired supramolecular systems and their connection to experiments

2018 ◽  
Vol 47 (10) ◽  
pp. 3470-3489 ◽  
Author(s):  
Pim W. J. M. Frederix ◽  
Ilias Patmanidis ◽  
Siewert J. Marrink
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Molecular Simulations ◽  
The Self ◽  
Supramolecular Polymers ◽  
Supramolecular Systems ◽  
Self Assembling ◽  
Dynamics Simulations

The self-assembly of bio-inspired supramolecular polymers can be unravelled using molecular dynamics simulations combined with experiments.

Deep learning for characterizing the self-assembly of three-dimensional colloidal systems

Soft Matter ◽  
2021 ◽  
Author(s):  
Jared O’Leary ◽  
Runfang Mao ◽  
Evan J. Pretti ◽  
Joel A. Paulson ◽  
Jeetain Mittal ◽  
...  
Keyword(s):  
Deep Learning ◽  
Self Assembly ◽  
Three Dimensional ◽  
The Self ◽  
Assembly Systems ◽  
Colloidal Systems ◽  
Linear Behavior ◽  
Fundamental Understanding ◽  
Non Linear ◽  
Systematic Framework

Creating a systematic framework to characterize the structural states of colloidal self-assembly systems is crucial for unraveling the fundamental understanding of these systems' stochastic and non-linear behavior.

Coarse-grained simulation of the self-assembly of lipid vesicles concomitantly with novel block copolymers with multiple tails

Soft Matter ◽  
2021 ◽  
Author(s):  
Alexander Kantardjiev
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Self Assembly ◽  
Lipid Vesicles ◽  
The Self ◽  
Coarse Grained ◽  
Copolymer Concentration ◽  
Copolymer Structure ◽  
Coarse Grained Molecular Dynamics

We carried out a series of coarse-grained molecular dynamics liposome-copolymer simulations with varying extent of copolymer concentration in an attempt to understand the effect of copolymer structure and concentration on vesicle self-assembly and stability.

scholarly journals Variation of Interaction Zone Size For The Target Design of 2D Supramolecular Networks

2021 ◽  
Author(s):  
Łukasz Piotr Baran ◽  
Wojciech Rżysko ◽  
Dariusz Tarasewicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Zone Size ◽  
Interaction Zone ◽  
Supramolecular Networks ◽  
Dynamics Simulations ◽  
Target Design

In this study we have performed extensive coarse-grained molecular dynamics simulations of the self-assembly of tetra-substituted molecules. We have found that such molecules are able to form a variety of...

The Investigation of the Self-Assembly of Crossed Multi-Shell Gold Nanowires

2007 ◽  
Vol 121-123 ◽  
pp. 401-406
Author(s):  
Jenn Sen Lin ◽  
Shin Pon Ju ◽  
M.H. Weng ◽  
Wen Jay Lee
Keyword(s):  
Molecular Dynamics ◽  
Circuit Design ◽  
Self Assembly ◽  
Helical Structure ◽  
The Self ◽  
Gold Nanowires ◽  
Motion Trajectory ◽  
Angular Correlation Function ◽  
Fcc Structure ◽  
Atom Motion

In this study, the molecular dynamics is employed to simulate the selfassembly of crossed gold nanowires at various temperatures. The nanowires with a multi-shell helical (HMS) structure are different from those of the bulk FCC structure. This work compares the morphology of crossed HMS nanowires with 7-1 structure after self-assembly and investigates the atom motion trajectory on the joint. The structure transform are observed from helical structure to FCC structure by angular correlation function (ACF). The results can be suggested for a nano-scale circuit design.

scholarly journals Living supramolecular polymerization of fluorinated cyclohexanes

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Oleksandr Shyshov ◽  
Shyamkumar Vadakket Haridas ◽  
Luca Pesce ◽  
Haoyuan Qi ◽  
Andrea Gardin ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Self Assembly ◽  
Materials Science ◽  
Helical Structure ◽  
The Self ◽  
Supramolecular Polymers ◽  
Aliphatic Compound ◽  
Double Helical Structure ◽  
Key Driver ◽  
Supramolecular Polymerization

AbstractThe development of powerful methods for living covalent polymerization has been a key driver of progress in organic materials science. While there have been remarkable reports on living supramolecular polymerization recently, the scope of monomers is still narrow and a simple solution to the problem is elusive. Here we report a minimalistic molecular platform for living supramolecular polymerization that is based on the unique structure of all-cis 1,2,3,4,5,6-hexafluorocyclohexane, the most polar aliphatic compound reported to date. We use this large dipole moment (6.2 Debye) not only to thermodynamically drive the self-assembly of supramolecular polymers, but also to generate kinetically trapped monomeric states. Upon addition of well-defined seeds, we observed that the dormant monomers engage in a kinetically controlled supramolecular polymerization. The obtained nanofibers have an unusual double helical structure and their length can be controlled by the ratio between seeds and monomers. The successful preparation of supramolecular block copolymers demonstrates the versatility of the approach.

scholarly journals Probing the self-assembly dynamics and internal structure of amphiphilic hyaluronic acid conjugates by fluorescence spectroscopy and molecular dynamics simulations

Soft Matter ◽  
2018 ◽  
Vol 14 (23) ◽  
pp. 4762-4771 ◽  
Author(s):  
Denis Svechkarev ◽  
Alexander Kyrychenko ◽  
William M. Payne ◽  
Aaron M. Mohs
Keyword(s):  
Molecular Dynamics ◽  
Hyaluronic Acid ◽  
Fluorescence Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Internal Structure ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulations

Side substituents on the hyaluronic acid backbone determine the morphology and hydration of the HA-derived nanoparticles hydrophobic domains.

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