scholarly journals Molecular Dynamics Study on the Effect of Long-Chain Surfactant Adsorption on Interfacial Heat Transfer between a Polymer Liquid and Silica Surface

2020 ◽  
Vol 124 (50) ◽  
pp. 27558-27570
Author(s):  
Yuting Guo ◽  
Donatas Surblys ◽  
Hiroki Matsubara ◽  
Yoshiaki Kawagoe ◽  
Taku Ohara
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Silica Surface ◽  
Surfactant Adsorption ◽  
Interfacial Heat Transfer ◽  
Polymer Liquid ◽  
Long Chain

Contribution of the Hydroxyl Group on Interfacial Heat Conduction of Monohydric Alcohols: A Molecular Dynamics Study

2020 ◽  
Vol 142 (3) ◽  
Author(s):  
Biao Feng ◽  
Li-Wu Fan ◽  
Yi Zeng
Keyword(s):  
Heat Transfer ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Heat Conduction ◽  
Heat Storage ◽  
Hydroxyl Group ◽  
Interfacial Heat Transfer ◽  
Monohydric Alcohols ◽  
Microscopic Heat Conduction ◽  
The Ideal

Abstract Monohydric alcohols have been used as promising phase change materials (PCMs) for low-temperature latent heat storage. However, the heat storage/retrieval rates are limited due to the low thermal conductivity of such alcohols. In this work, nonequilibrium molecular dynamics (NEMD) simulations were performed to study the microscopic heat conduction in example monohydric alcohols, i.e., 1-dodecanol (C12H26O), 1-tetradecanol (C14H30O), and 1-hexadecanol (C16H34O). A simplified ideal crystal model was proposed to exploit the potential for improving the thermal conductivity of monohydric alcohols. The effect of ideal crystalline structures, especially the contribution of the hydroxyl group, on the microscopic heat conduction process was analyzed. The thermal conductivity of the ideal crystals of the various monohydric alcohols was predicted to be more than twice as compared to that of their respective solids. The major thermal resistance in the ideal crystals was found around the molecular interfaces, as a result of the excellent heat conduction performance along the linear molecular chains. The calculated vibrational density of states (VDOS) and interfacial heat transfer were then investigated. When the interfaces are surrounded by hydroxyl groups as walls, strong hydrogen bond (HB) interactions were observed. The interfacial heat transfer coefficient of the ideal crystalline structures of 1-tetradecanol was found to reach up to ∼735.6 MW/m2 W. It was elucidated that the high interfacial heat transfer rate is clearly related to the stronger intermolecular interactions.

Direct observation of long chain enrichment in flow-induced nuclei from molecular dynamics simulations of bimodal blends

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2872-2882
Author(s):  
Muhammad Anwar ◽  
Richard S. Graham
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Direct Observation ◽  
Dynamics Simulations ◽  
Long Chain ◽  
Long Chains

Modelling of flow-induced nucleation in polymers suggest that long chains are enriched in nuclei, relative to their melt concentration.

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