Microscopic picture of heat conduction in liquid ethylene glycol by molecular dynamics simulation: Difference from the monohydric case

Matsubara, Hiroki; Kikugawa, Gota; Ishikiriyama, Mamoru; Yamashita, Seiji; Ohara, Taku

doi:10.1016/j.ijheatmasstransfer.2018.01.060

Title: Microscopic picture of heat conduction in liquid ethylene glycol by molecular dynamics simulation: Difference from the monohydric case

Full Record
Other Related Research

Authors:

Matsubara, Hiroki; Kikugawa, Gota; Ishikiriyama, Mamoru; Yamashita, Seiji;

Publication Date:: Fri Jun 01 00:00:00 EDT 2018

Sponsoring Org.:: USDOE Office of Electricity (OE), Advanced Grid Research & Development. Power Systems Engineering Research

OSTI Identifier:: 1703177

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: International Journal of Heat and Mass Transfer

Additional Journal Information:: Journal Name: International Journal of Heat and Mass Transfer Journal Volume: 121 Journal Issue: C; Journal ID: ISSN 0017-9310

Publisher:: Elsevier

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Matsubara, Hiroki, Kikugawa, Gota, Ishikiriyama, Mamoru, Yamashita, Seiji, and Ohara, Taku. Microscopic picture of heat conduction in liquid ethylene glycol by molecular dynamics simulation: Difference from the monohydric case.  United Kingdom: N. p., 2018. 
Web.  doi:10.1016/j.ijheatmasstransfer.2018.01.060.

Copy to clipboard


                    Matsubara, Hiroki, Kikugawa, Gota, Ishikiriyama, Mamoru, Yamashita, Seiji, & Ohara, Taku. Microscopic picture of heat conduction in liquid ethylene glycol by molecular dynamics simulation: Difference from the monohydric case.  United Kingdom.  https://doi.org/10.1016/j.ijheatmasstransfer.2018.01.060

Copy to clipboard


                    Matsubara, Hiroki, Kikugawa, Gota, Ishikiriyama, Mamoru, Yamashita, Seiji, and Ohara, Taku. Fri .  
"Microscopic picture of heat conduction in liquid ethylene glycol by molecular dynamics simulation: Difference from the monohydric case".  United Kingdom.  https://doi.org/10.1016/j.ijheatmasstransfer.2018.01.060.

Copy to clipboard


                    
@article{osti_1703177,

  title        = {Microscopic picture of heat conduction in liquid ethylene glycol by molecular dynamics simulation: Difference from the monohydric case},

  author       = {Matsubara, Hiroki and Kikugawa, Gota and Ishikiriyama, Mamoru and Yamashita, Seiji and Ohara, Taku},

  abstractNote = {},

  doi          = {10.1016/j.ijheatmasstransfer.2018.01.060},

  journal      = {International Journal of Heat and Mass Transfer},

  number       = C,

  volume       = 121,

  place        = {United Kingdom},

  year         = {Fri Jun 01 00:00:00 EDT 2018},

  month        = {Fri Jun 01 00:00:00 EDT 2018}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1016/j.ijheatmasstransfer.2018.01.060

Other availability

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO{sub 2}, n-alkanes, and poly(ethylene glycol) dimethyl ethers

Journal Article Moultos, Othonas A. ; Economou, Ioannis G. ; Zhang, Yong ; ... - Journal of Chemical Physics

Molecular dynamics simulations were carried out to study the self-diffusion coefficients of CO{sub 2}, methane, propane, n-hexane, n-hexadecane, and various poly(ethylene glycol) dimethyl ethers (glymes in short, CH{sub 3}O–(CH{sub 2}CH{sub 2}O){sub n}–CH{sub 3} with n = 1, 2, 3, and 4, labeled as G1, G2, G3, and G4, respectively) at different conditions. Various system sizes were examined. The widely used Yeh and Hummer [J. Phys. Chem. B 108, 15873 (2004)] correction for the prediction of diffusion coefficient at the thermodynamic limit was applied and shown to be accurate in all cases compared to extrapolated values at infinite system size. Themore »« less
https://doi.org/10.1063/1.4960776
System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

Journal Article Moultos, Othonas A. ; Zhang, Yong ; Tsimpanogiannis, Ioannis N. ; ... - The Journal of Chemical Physics
Cited by 94
https://doi.org/10.1063/1.4960776
Contribution of the Hydroxyl Group on Interfacial Heat Conduction of Monohydric Alcohols: A Molecular Dynamics Study

Journal Article Feng, Biao ; Fan, Li-Wu ; Zeng, Yi - Journal of Heat Transfer

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.more »« less
https://doi.org/10.1115/1.4045667
A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) micelles

Journal Article Sadeghi, Maryam S. ; Moghbeli, Mohammad Reza ; Goddard, William A. - Physical Chemistry Chemical Physics. PCCP

In order to provide the means to predict from molecular dynamics (MD) simulations the structures of copolymer-based micelles in solution, we developed coarse grain force field (CGq FF) parameters for poly(ethylene glycol) (PEG) and for poly(ε-caprolactone) (PCL). A key advance here is the use of quantum mechanics to train the parameters describing the non-bonded (NB) interactions between the CG beads. The functional forms are the same as the MARTINI CG FF so standard MD codes can be used. Our CGq FF describes well the experimentally observed properties for the polymer–air and polymer–water interfaces, indicating the accuracy of the NB interactions.more »« less
https://doi.org/10.1039/d0cp04364h

Full Text Available
Liquid densities, kinematic viscosities, and heat capacities of some ethylene glycol dimethyl ethers at temperatures from 283.15 to 423.15 K

Journal Article Conesa, A ; Coronas, A ; Shen, S - International Journal of Thermophysics

Liquid densities and heat capacities at 1 MPa, and kinematic viscosities at atmospheric pressure of monoethylene glycol dimethyl ether (MEGDME), diethylene glycol dimethyl ether (DEGDME), triethylene glycol dimethyl ether (TrEGDME), tetrathylene glycol dimethyl ether (TEGDME), pentaethylene glycol dimethyl ether (PeEGDME), and polyethylene glycol 250 dimethyl ether (PEGDMe 250) were measured in the temperature range from 283.15 to 423.15 K. For each substance, experimental data were correlated with temperature using empirical polynomial equations. The experimental data were also used to evaluate the predictive capability of some estimation methods of liquid densities and heat capacities for the studied ethylene glycol dimethyl ethers.more »« less
https://doi.org/10.1023/A:1021927417610

Similar Records