Characterization of molecular structures and properties of polyurethanes using molecular dynamics simulations

2004 ◽  
Vol 10 (4) ◽  
pp. 240-249 ◽  
Author(s):  
Jarmila Repáková ◽  
Pavla Čapková ◽  
Martin Studenovský ◽  
Michal Ilavský
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Structures ◽  
Structures And Properties ◽  
Dynamics Simulations

scholarly journals Characterization of three phases of liquid carbon by tight-binding molecular dynamics simulations

2020 ◽  
Vol 22 (26) ◽  
pp. 14630-14636
Author(s):  
Rong Cheng ◽  
Wen-Cai Lu ◽  
K. M. Ho ◽  
C. Z. Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Tight Binding ◽  
Liquid Carbon ◽  
Structures And Properties ◽  
Dynamics Simulations ◽  
Density Regime ◽  
Three Phases

We have performed tight-binding molecular dynamics simulations to study the structures and properties of liquid carbon with the density ranging from 1.4 to 3.5 g cm−3, and identified three liquid carbon phases at different density regime.

scholarly journals Short Pyridine-Furan Springs Exhibit Bistable Dynamics of Duffing Oscillators

Nanomaterials ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 3264
Author(s):  
Vladik A. Avetisov ◽  
Maria A. Frolkina ◽  
Anastasia A. Markina ◽  
Alexander D. Muratov ◽  
Vladislav S. Petrovskii
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Stochastic Resonance ◽  
Duffing Oscillator ◽  
Molecular Structures ◽  
Thermally Activated ◽  
Responsive Polymers ◽  
Bistable Dynamics ◽  
Dynamics Simulations ◽  
Intensive Development

The intensive development of nanodevices acting as two-state systems has motivated the search for nanoscale molecular structures whose dynamics are similar to those of bistable mechanical systems, such as Euler arches and Duffing oscillators. Of particular interest are the molecular structures capable of spontaneous vibrations and stochastic resonance. Recently, oligomeric molecules that were a few nanometers in size and exhibited the bistable dynamics of an Euler arch were identified through molecular dynamics simulations of short fragments of thermo-responsive polymers subject to force loading. In this article, we present molecular dynamics simulations of short pyridine-furan springs a few nanometers in size and demonstrated the bistable dynamics of a Duffing oscillator with thermally-activated spontaneous vibrations and stochastic resonance.

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