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Atomistic Insights into the Anisotropic and Low Thermal Conductivity in Neopentyl Glycol Crystals: A Molecular Dynamics Study
Wang, Simin1; Sun, Liang1; Li, Bing2; Dai, Liang1
Corresponding AuthorDai, Liang(liangdai@cityu.edu.hk)
2021-07-29
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume125Issue:29Pages:15853-15862
AbstractNeopentyl glycol (NPG) is a promising next-generation environment-friendly refrigerant, because NPG can release huge latent heat during a solid-phase transition from a plastic crystal phase to a true crystal phase. However, NPG has a very low thermal conductivity, which restricts its applications. In this paper, we investigated the mechanisms of thermal transport of an NPG crystal by performing atomistic molecular dynamics (MD) simulations. Our simulation results obtained the thermal conductivities of 0.50, 0.32, and 0.33 W m(-1) K-1 at 298.15 K along the a*, b*, and c* directions, respectively, which agree with the experimental results ranging from 0.15 to 0.42 W m(-1) K-1. The anisotropy of the thermal conductivity along the three directions is caused by the hydrogen-bond network in NPG. We reveal the reasons for the low thermal conductivity: the large gap between the low-frequency region and the high-frequency region in the phonon spectrum and the ultrashort phonon mean free path (MFP). The effective MFPs are only 1.28, 5.47, and 2.22 nm along the a*, b*, and c* directions, respectively. In addition, we find that the thermal conductivity is insensitive to the temperature from 218.15 to 298.15 K, probably because the ultrashort MFP is insensitive to the temperature. Furthermore, we find that vacancy defects affect the thermal conductivity in an intriguing manner. When the defect concentrations are 2 and 4%, the thermal conductivities along the b* and c* directions increase abnormally with the increase in temperature, which is related to the reorientation of hydroxyl groups upon the change in temperature. Overall, this work reveals the molecular mechanism of the thermal transport of NPG, which should provide valuable insights in enhancing the thermal conductivity of NPG for the application as an environment-friendly refrigerant.
Funding OrganizationNational Natural Science Foundation of China ; City University of Hong Kong ; Guangdong-Hong Kong-Macao Joint Laboratory for Neutron Scattering Science and Technology
DOI10.1021/acs.jpcc.1c04035
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[21973080] ; National Natural Science Foundation of China[11804346] ; City University of Hong Kong[9610420] ; Guangdong-Hong Kong-Macao Joint Laboratory for Neutron Scattering Science and Technology
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000680445800009
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/159757
Collection中国科学院金属研究所
Corresponding AuthorDai, Liang
Affiliation1.City Univ Hong Kong, Dept Phys, Kowloon, Hong Kong 999077, Peoples R China
2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab SYNL Mat Sci, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Wang, Simin,Sun, Liang,Li, Bing,et al. Atomistic Insights into the Anisotropic and Low Thermal Conductivity in Neopentyl Glycol Crystals: A Molecular Dynamics Study[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2021,125(29):15853-15862.
APA Wang, Simin,Sun, Liang,Li, Bing,&Dai, Liang.(2021).Atomistic Insights into the Anisotropic and Low Thermal Conductivity in Neopentyl Glycol Crystals: A Molecular Dynamics Study.JOURNAL OF PHYSICAL CHEMISTRY C,125(29),15853-15862.
MLA Wang, Simin,et al."Atomistic Insights into the Anisotropic and Low Thermal Conductivity in Neopentyl Glycol Crystals: A Molecular Dynamics Study".JOURNAL OF PHYSICAL CHEMISTRY C 125.29(2021):15853-15862.
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