Effect of molecular structure on low-temperature properties of bitumen based on molecular dynamics

2022 ◽  
Vol 319 ◽  
pp. 126029
Author(s):  
Shuang Liu ◽  
Xiaofei Qi ◽  
Liyan Shan
Keyword(s):  
Molecular Structure ◽  
Molecular Dynamics ◽  
Low Temperature

Differences in the Solid­State Structures of Single­Site and Ziegler ­Natta Linear Low­density Polyethylenes as Revealed by Molecular Dynam ics Simulation

2017 ◽  
Author(s):  
Fanny Yuen
Keyword(s):  
Molecular Structure ◽  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Low Temperature ◽  
Molecular Dynamics Simulations ◽  
Stem Length ◽  
Low Density ◽  
Dynamics Simulations ◽  
Experimental Findings ◽  
System Order

The correlations between molecular structure and mechanical properties of linear low ­density polyethylenes are introduced. The program, procedures and conditions for the molecular dynamics simulations of singlesite and Ziegler ­Natta linear low ­density polyethylenes are presented. Resulting structures of the two polymers formed after the low ­temperature equilibrations are illustrated. Findings with regards to system order, stem length, branch distribution and concentration of tie ­chains are discussed. The results are found to be consistent with experimental findings

Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics

2018 ◽  
Vol 20 (13) ◽  
pp. 8753-8764 ◽  
Author(s):  
Eric Michoulier ◽  
Jennifer A. Noble ◽  
Aude Simon ◽  
Joëlle Mascetti ◽  
Céline Toubin
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Electronic State ◽  
Binding Energies ◽  
Ground Electronic State ◽  
Barrier Heights ◽  
Classical Molecular Dynamics ◽  
Interstellar Ice

The present work represents a complete description of PAH–ice interaction in the ground electronic state and at low temperature, providing the binding energies and barrier heights necessary to the ongoing improvement of astrochemical models.

Rotation-induced axial oscillation of a composite nanoconvertor at low temperature

2020 ◽  
pp. 107754632093711
Author(s):  
Bo Song ◽  
Kun Cai ◽  
Jiao Shi ◽  
Qing-Hua Qin
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Large Amplitude ◽  
Oscillation Amplitude ◽  
Axial Direction ◽  
Axial Vibration ◽  
Axial Oscillation ◽  
Axial Translation ◽  
Vibration Responses ◽  
Dynamics Simulations

We propose a model of a nanostructure which can transform an input rotation into an output oscillation. In the model, the rotor has two identical internally hydrogenated deformable parts. The mechanism is that the rotation-induced centrifugal force and van der Waals force drive the recoverable deformation of the hydrogenated deformable parts, which gives rise to the axial translation of the free end of the rotor. Once the two hydrogenated deformable parts deform periodically, the free end of the rotor oscillates periodically in the axial direction. Molecular dynamics simulations are conducted to reveal the dynamic response of the system at low temperature. Four main types of deformation and the first three orders of vibration responses of the hydrogenated deformable parts are analyzed. Synchronous breathing vibration of the two hydrogenated deformable parts produces ideal oscillation with large amplitude. Asynchronous axial vibration of the hydrogenated deformable parts reduces the oscillation amplitude or produces beat vibration. The way to control the amplitude of the axial oscillation/vibration is given.

Molecular dynamics study on influence of Nano-ZnO/SBS on physical properties and molecular structure of asphalt binder

Fuel ◽  
2020 ◽  
Vol 263 ◽  
pp. 116777 ◽  
Author(s):  
Manman Su ◽  
Chundi Si ◽  
Zengping Zhang ◽  
Hongliang Zhang
Keyword(s):  
Molecular Structure ◽  
Molecular Dynamics ◽  
Physical Properties ◽  
Asphalt Binder ◽  
Nano Zno
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