A robust model for estimating thermal conductivity of liquid alkyl halides

Lu, Hao; Yang, Fan; Liu, Wanqiang; Yuan, Hua; Jiao, Yinchun

doi:10.1080/1062936x.2019.1695225

Cited by 8 publications

(2 citation statements)

References 40 publications

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“…In recent years, a certain amount of progress has been made in the study of the heat transfer mechanisms of gases, solids, , nanomaterials, , and liquid-phase materials. , However, many problems still exist in the measurement of thermal conductivity, such as large measurement errors, high time consumption, and special requirements for equipment . At the same time, the developed empirical estimation formulas based on different theories and experiences generally have large calculation errors and require other experimental data for calculation. − Computational models based on the quantitative structure–property relationship (QSPR) are only suitable for certain organic molecules, making it difficult to satisfy the practical requirements. , …”

Section: Introductionmentioning

confidence: 99%

“…12−14 Computational models based on the quantitative structure−property relationship (QSPR) are only suitable for certain organic molecules, making it difficult to satisfy the practical requirements. 15,16 In recent years, molecular dynamics (MD) simulation of the liquid heat conduction process and estimation of thermal conductivity has shown important progress. 17−21 Certain MD simulations are available for calculating the thermal conductivities of organic molecules, as shown in Table 1.…”

Section: Introductionmentioning

confidence: 99%

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Understanding the Contributions of Microscopic Heat Transfer to Thermal Conductivities of Liquid Aldehydes and Ketones by Molecular Dynamics Simulation

Yang

Liu

et al. 2020

J. Chem. Inf. Model.

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Thermal conductivity measurements for organic molecules are difficult and time-consuming. In this study, the thermal conduction of liquid aldehydes and ketones was simulated using nonequilibrium molecular dynamics, and the thermal conductivity at different temperatures was calculated. The deviation between the calculated values and the experimental data of thermal conductivity is less than 4.86%. By decomposing the heat flux, we found that thermal energy is primarily transferred through the torsion angle, angle bending, Coulomb interaction, and kinetic energy in the liquid state. Moreover, as the molecular chain grows, the thermal energy transmitted through the nonbonded interaction decreases, and the thermal energy transmitted through the intramolecular bonded interaction increases, which indicates a significant relationship between the mechanism of heat transfer and the molecular structure. Using molecular dynamics simulation, this research offers a preliminary understanding of the contributions of microscopic heat transfer to the thermal conductivities of liquid aldehydes and ketones.

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