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...
Main Authors: | , , , , |
---|---|
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 |
_version_ | 1797660955602059264 |
---|---|
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. |
first_indexed | 2024-03-11T18:38:20Z |
format | Article |
id | doaj.art-ed5940e74da14f96a5f43c0ece5b317b |
institution | Directory Open Access Journal |
issn | 2296-598X |
language | English |
last_indexed | 2024-03-11T18:38:20Z |
publishDate | 2023-10-01 |
publisher | Frontiers Media S.A. |
record_format | Article |
series | Frontiers in Energy Research |
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 |
work_keys_str_mv | AT weiyong amoleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT weiyong amoleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT zhijiewei amoleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT zhijiewei amoleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT yuyangliu amoleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT yuyangliu amoleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT deqiangwang amoleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT deqiangwang amoleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT yongzhengcui amoleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT yongzhengcui amoleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT weiyong moleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT weiyong moleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT zhijiewei moleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT zhijiewei moleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT yuyangliu moleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT yuyangliu moleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT deqiangwang moleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT deqiangwang moleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT yongzhengcui moleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles AT yongzhengcui moleculardynamicsinvestigationonco2h2och4surfacetensionandco2ch4h2ographitesheetcontactangles |