scholarly journals Microscopic Structure and Dynamics of Molecular Liquids and Electrolyte Solutions Confined by Carbon Nanotubes: Molecular Dynamics Simulations

10.5772/20943 ◽  
2011 ◽  
Author(s):  
Oleg N. ◽  
Vitaly V. ◽  
Oleg V.
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electrolyte Solutions ◽  
Microscopic Structure ◽  
Molecular Liquids ◽  
Structure And Dynamics ◽  
Dynamics Simulations

Single-Domain Ferroelectric Water and its Concerted Diffusion in Nanotubes

2011 ◽  
Vol 700 ◽  
pp. 108-111 ◽  
Author(s):  
Yoshimichi Nakamura ◽  
Takahisa Ohno
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Water Reservoir ◽  
Single Domain ◽  
General Knowledge ◽  
Structure And Dynamics ◽  
Immobile Water ◽  
Dynamics Simulations

The term ‘ferroelectric water’ has so far stood for ‘ferroelectric ice.’ In molecular dynamics simulations, we find that, counter to intuition, single-domain ferroelectric water is possible inside carbon nanotubes open to a liquid water reservoir. Though this water is tube-shaped, it is strikingly different in structure and dynamics from ‘ice nanotubes.’ A series of step-wise changes in net polarization of water and mobile/immobile water transitions are observed to occur spontaneously. This study not only improves our general knowledge of water, but is also suggestive of potential multifunctional capabilities of simple hydrophobic nanotubes for future applications.

scholarly journals Local Structuring of Diketopyrrolopyrrole (DPP)-based Oligomers from Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Maryam Reisjalali ◽  
J. Javier Burgos-Marmol ◽  
Rex Manurung ◽  
Alessandro Troisi
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
High Mobility ◽  
Semiconducting Polymers ◽  
Microscopic Structure ◽  
Dynamics Simulations

The microscopic structure of high mobility semiconducting polymers is known to be essential for their performance but it cannot be easily deduced from the available experimental data. A series of...

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