A molecular dynamics investigation on CO2–H2O–CH4 surface tension and CO2–CH4–H2O–graphite sheet contact angles

Introduction: We perform molecular dynamics (MD) simulations of nanoscopic liquid water drops on a graphite substrate mimicking the carbon-rich pore surface in the presence of CH4/CO2 mixtures at temperatures in the range 300 K–473 K.Methods: The surface tension in MD simulation is calculated via vi...

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Main Authors: Wei Yong, Zhi-jie Wei, Yu-yang Liu, De-qiang Wang, Yong-zheng Cui
Format: Article
Language:English
Published: Frontiers Media S.A. 2023-10-01
Series:Frontiers in Energy Research
Subjects:
Online Access:https://www.frontiersin.org/articles/10.3389/fenrg.2023.1271359/full
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author Wei Yong
Wei Yong
Zhi-jie Wei
Zhi-jie Wei
Yu-yang Liu
Yu-yang Liu
De-qiang Wang
De-qiang Wang
Yong-zheng Cui
Yong-zheng Cui
author_facet Wei Yong
Wei Yong
Zhi-jie Wei
Zhi-jie Wei
Yu-yang Liu
Yu-yang Liu
De-qiang Wang
De-qiang Wang
Yong-zheng Cui
Yong-zheng Cui
author_sort Wei Yong
collection DOAJ
description Introduction: We perform molecular dynamics (MD) simulations of nanoscopic liquid water drops on a graphite substrate mimicking the carbon-rich pore surface in the presence of CH4/CO2 mixtures at temperatures in the range 300 K–473 K.Methods: The surface tension in MD simulation is calculated via virial expression, and the water droplet contact angle is obtained through a cylindric binning procedure.Results: Our results for the interfacial tension between water and methane as a function of pressure and for the interfacial tension between water and CH4/CO2 mixtures as a function of their composition agree well with the experimental and computational literature.Discussion: The modified Young’s equation has been proven to bridge the macroscopic contact angle and microscopic contact with the experimental literature. The water droplet on both the artificially textured surface and randomly generated surface exhibits a transition between the Wenzel and Cassie–Baxter states with increased roughness height, indicating that surface roughness enhances the hydrophobicity of the solid surface.
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spelling doaj.art-ed5940e74da14f96a5f43c0ece5b317b2023-10-12T15:29:08ZengFrontiers Media S.A.Frontiers in Energy Research2296-598X2023-10-011110.3389/fenrg.2023.12713591271359A molecular dynamics investigation on CO2–H2O–CH4 surface tension and CO2–CH4–H2O–graphite sheet contact anglesWei Yong0Wei Yong1Zhi-jie Wei2Zhi-jie Wei3Yu-yang Liu4Yu-yang Liu5De-qiang Wang6De-qiang Wang7Yong-zheng Cui8Yong-zheng Cui9National Key Laboratory of Offshore Oil and Gas Exploitation, Beijing, ChinaCNOOC Research Institute Co., Ltd., Beijing, ChinaNational Key Laboratory of Offshore Oil and Gas Exploitation, Beijing, ChinaCNOOC Research Institute Co., Ltd., Beijing, ChinaNational Key Laboratory of Offshore Oil and Gas Exploitation, Beijing, ChinaCNOOC Research Institute Co., Ltd., Beijing, ChinaNational Key Laboratory of Offshore Oil and Gas Exploitation, Beijing, ChinaCNOOC Research Institute Co., Ltd., Beijing, ChinaNational Key Laboratory of Offshore Oil and Gas Exploitation, Beijing, ChinaCNOOC Research Institute Co., Ltd., Beijing, ChinaIntroduction: We perform molecular dynamics (MD) simulations of nanoscopic liquid water drops on a graphite substrate mimicking the carbon-rich pore surface in the presence of CH4/CO2 mixtures at temperatures in the range 300 K–473 K.Methods: The surface tension in MD simulation is calculated via virial expression, and the water droplet contact angle is obtained through a cylindric binning procedure.Results: Our results for the interfacial tension between water and methane as a function of pressure and for the interfacial tension between water and CH4/CO2 mixtures as a function of their composition agree well with the experimental and computational literature.Discussion: The modified Young’s equation has been proven to bridge the macroscopic contact angle and microscopic contact with the experimental literature. The water droplet on both the artificially textured surface and randomly generated surface exhibits a transition between the Wenzel and Cassie–Baxter states with increased roughness height, indicating that surface roughness enhances the hydrophobicity of the solid surface.https://www.frontiersin.org/articles/10.3389/fenrg.2023.1271359/fullsurface tensioncontact anglesurface roughnessmolecular dynamicsCO2/H2O/CH4 mixture
spellingShingle Wei Yong
Wei Yong
Zhi-jie Wei
Zhi-jie Wei
Yu-yang Liu
Yu-yang Liu
De-qiang Wang
De-qiang Wang
Yong-zheng Cui
Yong-zheng Cui
A molecular dynamics investigation on CO2–H2O–CH4 surface tension and CO2–CH4–H2O–graphite sheet contact angles
Frontiers in Energy Research
surface tension
contact angle
surface roughness
molecular dynamics
CO2/H2O/CH4 mixture
title A molecular dynamics investigation on CO2–H2O–CH4 surface tension and CO2–CH4–H2O–graphite sheet contact angles
title_full A molecular dynamics investigation on CO2–H2O–CH4 surface tension and CO2–CH4–H2O–graphite sheet contact angles
title_fullStr A molecular dynamics investigation on CO2–H2O–CH4 surface tension and CO2–CH4–H2O–graphite sheet contact angles
title_full_unstemmed A molecular dynamics investigation on CO2–H2O–CH4 surface tension and CO2–CH4–H2O–graphite sheet contact angles
title_short A molecular dynamics investigation on CO2–H2O–CH4 surface tension and CO2–CH4–H2O–graphite sheet contact angles
title_sort molecular dynamics investigation on co2 h2o ch4 surface tension and co2 ch4 h2o graphite sheet contact angles
topic surface tension
contact angle
surface roughness
molecular dynamics
CO2/H2O/CH4 mixture
url https://www.frontiersin.org/articles/10.3389/fenrg.2023.1271359/full
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