Contribution of the Hydroxyl Group on Interfacial Heat Conduction of Monohydric Alcohols: A Molecular Dynamics Study
- Institute of Thermal Science and Power Systems, School of Energy Engineering, Zhejiang University, Hangzhou 310027, China
- Institute of Thermal Science and Power Systems, School of Energy Engineering, Zhejiang University, Hangzhou 310027, China, State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027, China
- Department of Mechanical Engineering, Auburn University, Auburn, AL 36849
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.
- Research Organization:
- Univ. of Alabama, Tuscaloosa, AL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- SC0002470
- OSTI ID:
- 1801580
- Journal Information:
- Journal of Heat Transfer, Vol. 142, Issue 3; ISSN 0022-1481
- Publisher:
- ASME
- Country of Publication:
- United States
- Language:
- English
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