Self-assembly of cationic surfactant n-hexadecyltrimethylammonium chloride in methyltrimethoxysilane aqueous solution: Classical and reactive molecular dynamics simulations

2021 ◽  
Author(s):  
Shingo Urata ◽  
An-Tsung Kuo ◽  
Hidenobu Murofushi
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
High Performance ◽  
Great Promise ◽  
Reactive Molecular Dynamics ◽  
Porous Microstructure ◽  
Dynamics Simulations

A flexible aerogel polymerized from methyltrimethoxysilane (MTMS) shows great promise as a high-performance insulator owing to its substantially low thermal conductivity and mechanical flexibility, attributed to its porous microstructure and...

scholarly journals Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations. The case of TP6EO2M in aqueous solution

Soft Matter ◽  
2015 ◽  
Vol 11 (4) ◽  
pp. 680-691 ◽  
Author(s):  
Anna Akinshina ◽  
Martin Walker ◽  
Mark R. Wilson ◽  
Gordon J. T. Tiddy ◽  
Andrew J. Masters ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Liquid Crystal ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Atomistic Simulations ◽  
Aggregation Behaviour ◽  
Dynamics Simulations

Molecular dynamics simulations of non-ionic triphenylene-based chromonic liquid crystal molecules demonstrate self-assembly of the molecules into stacks and “quasi-isodesmic” aggregation behaviour.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

scholarly journals Ballistic Heat Transport in Nanocomposite: The Role of the Shape and Interconnection of Nanoinclusions

Nanomaterials ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 1982
Author(s):  
Paul Desmarchelier ◽  
Alice Carré ◽  
Konstantinos Termentzidis ◽  
Anne Tanguy
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Free Path ◽  
Mean Free Path ◽  
Strong Increase ◽  
Moderate Increase ◽  
Energy Propagation ◽  
The Mean ◽  
Dynamics Simulations

In this article, the effect on the vibrational and thermal properties of gradually interconnected nanoinclusions embedded in an amorphous silicon matrix is studied using molecular dynamics simulations. The nanoinclusion arrangement ranges from an aligned sphere array to an interconnected mesh of nanowires. Wave-packet simulations scanning different polarizations and frequencies reveal that the interconnection of the nanoinclusions at constant volume fraction induces a strong increase of the mean free path of high frequency phonons, but does not affect the energy diffusivity. The mean free path and energy diffusivity are then used to estimate the thermal conductivity, showing an enhancement of the effective thermal conductivity due to the existence of crystalline structural interconnections. This enhancement is dominated by the ballistic transport of phonons. Equilibrium molecular dynamics simulations confirm the tendency, although less markedly. This leads to the observation that coherent energy propagation with a moderate increase of the thermal conductivity is possible. These findings could be useful for energy harvesting applications, thermal management or for mechanical information processing.

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