Programed dynamical ordering in self-organization processes of a nanocube: a molecular dynamics study

Literature Information

Publication Date 2018-03-06
DOI 10.1039/C8CP00284C
Impact Factor 3.676
Authors

Ryuhei Harada, Takako Mashiko, Masanori Tachikawa, Shuichi Hiraoka, Yasuteru Shigeta


View Original

Abstract

Self-organization processes of a gear-shaped amphiphile molecule (1) to form a hexameric structure (nanocube, 16) were inferred from sequential dissociation processes by using molecular dynamics (MD) simulations. Our MD study unveiled that programed dynamic ordering exists in the dissociation processes of 16. According to the dissociation processes, it is proposed that triple π-stacking among three 3-pyridyl groups and other weak molecular interactions such as CH–π and van der Waals interactions, some of which arise from the solvophobic effect, were sequentially formed in stable and transient oligomeric states in the self-organization processes, i.e.12, 13, 14, and 15. By subsequent analyses on structural stabilities, it was found that 13 and 14 are stable intermediate oligomers, whereas 12 and 15 are transient ones. Thus, the formation of 13 from three monomers and of 16 from 14 and two monomers via corresponding transients is time consuming in the self-assembly process.

Related Literature

Robust half-metallic ferromagnetism and curvature dependent magnetic coupling in fluorinated boron nitride nanotubes

Chunsheng Guo, Yu Zhou, Xin-Qiang Shi, Li-Yong Gan, Hong Jiang

2016-04-04 Paper

DOI: 10.1039/C6CP01477A

Sequential energy and electron transfer in a three-component system aligned on a clay nanosheet

Elamparuthi Ramasamy, Yohei Ishida, Vaidhyanathan Ramamurthy

2016-01-12 Paper

DOI: 10.1039/C5CP06984J

Global optimization of small bimetallic Pd–Co binary nanoalloy clusters: a genetic algorithm approach at the DFT level

Mikail Aslan, Jack B. A. Davis, Roy L. Johnston

2016-02-04 Paper

DOI: 10.1039/C6CP00342G

Bayesian inference of protein ensembles from SAXS data

L. D. Antonov, W. Boomsma, T. Hamelryck

2015-10-28 Paper

DOI: 10.1039/C5CP04886A

The use of the Rx spin label in orientation measurement on proteins, by EPR

M. A. Stevens, J. E. McKay, J. L. S. Robinson, H. EL Mkami, G. M. Smith, D. G. Norman

2015-09-25 Paper

DOI: 10.1039/C5CP04753F

Kinetics of the ClO + HO2 reaction over the temperature range T = 210–298 K

Michael K. M. Ward, David M. Rowley

2016-02-02 Paper

DOI: 10.1039/C5CP07329D

Cyanophenyl vs. pyridine substituent: impact on the adlayer structure and formation on HOPG and Au(111)

B. Eggers, M. Metzler, D. Künzel, A. Groß, T. Jacob, U. Ziener

2016-02-01 Paper

DOI: 10.1039/C5CP07853A

Oxygen vacancies as active sites for H2S dissociation on the rutile TiO2(110) surface: a first-principles study

Shiqian Wei, Zhi Zhang, Great R. Patzke

2016-02-03 Paper

DOI: 10.1039/C5CP06835E

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.