Effects of the Interfacial Modeling Approach on Equilibrium Calculations of Slip Length for Nanoconfined Water in Carbon Slits

Langmuir : the ACS Journal of Surfaces and Colloids
Luis E Paniagua-GuerraBladimir Ramos-Alvarado

Abstract

In this investigation, equilibrium molecular dynamics simulations were conducted to assess the influence of the interface modeling approach on the calculation of hydrodynamic slip in carbon nanochannels. A Green-Kubo formalism was implemented for the calculation of the slip length in water confined by graphite layers. The nonbonded interactions between solid and liquid atoms (interface models) were modeled using parameters optimized to represent the wetting behavior and adsorption energy curves from electronic structure calculations. Conventional carbon-oxygen-only interaction models were compared against comprehensive models able to represent the molecular-orientation-dependent energy of interaction. Quasi-universal relationships built under the premise of the slip length dependence on the water-graphite affinity and characterized by macroscopic wettability were critically assessed. It was found that the wetting behavior cannot fully characterize the hydrodynamic slip because interface models that produced the same surface wettability yielded different values of the friction coefficient. Alternatively, the density depletion length, used to characterize the interfacial liquid structuring and the availability of momentum carrier...Continue Reading

References

Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Mar 1, 1985·Physical Review A: General Physics·W G Hoover
Apr 28, 2005·Lab on a Chip·D MijatovicA van den Berg
Jan 21, 2006·The Journal of Chemical Physics·Yujie WuGregory A Voth
Feb 22, 2007·Nano Letters·Rohit KarnikArun Majumdar
Apr 28, 2007·The Journal of Chemical Physics·C Vega, E de Miguel
Dec 31, 2008·Physical Review Letters·David M HuangLydéric Bocquet
Jun 13, 2009·Physical Review Letters·John A Thomas, Alan J H McGaughey
Jul 14, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·Christian SendnerRoland R Netz
Aug 12, 2009·Analytical Chemistry·Michelle L Kovarik, Stephen C Jacobson
Sep 9, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·Shiren WangLuis Cabrales
Feb 18, 2010·Langmuir : the ACS Journal of Surfaces and Colloids·Young Jun ShinHyunsoo Yang
Feb 25, 2010·Chemical Society Reviews·Lydéric Bocquet, Elisabeth Charlaix
Mar 10, 2010·The Journal of Chemical Physics·Miguel Angel González, José L F Abascal
Sep 28, 2010·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Hongwu ZhangHongfei Ye
Jun 1, 2011·Physical Chemistry Chemical Physics : PCCP·Elena VoloshinaBeate Paulus
Dec 21, 2011·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Wei XiongQuanshui Zheng
Jan 21, 2012·The Journal of Chemical Physics·Sridhar Kumar KannamPeter J Daivis
Mar 27, 2012·The Journal of Chemical Physics·Chong LiuZhigang Li
Jun 7, 2012·Nano Letters·David Cohen-Tanugi, Jeffrey C Grossman
Jan 17, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Fereshte TaherianFrédéric Leroy
Mar 15, 2013·The Journal of Chemical Physics·Sridhar Kumar KannamPeter J Daivis
Jun 28, 2013·The Journal of Physical Chemistry. B·Yanbin Wu, N R Aluru
Mar 29, 2014·ACS Applied Materials & Interfaces·Ning WeiZhiping Xu
Apr 16, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Kai Huang, Izabela Szlufarska
Aug 4, 2015·The Journal of Chemical Physics·Bladimir Ramos-AlvaradoG P Peterson
Sep 1, 2015·Scientific Reports·Emmanuel N KoukarasKonstantinos Papagelis
Jan 10, 2016·The Journal of Chemical Physics·Bladimir Ramos-AlvaradoG P Peterson
Mar 18, 2016·Physical Review. E·Bladimir Ramos-AlvaradoG P Peterson
Apr 15, 2016·Physical Review. E·Bladimir Ramos-AlvaradoG P Peterson
Aug 21, 2016·The Journal of Physical Chemistry Letters·Bladimir Ramos-AlvaradoG P Peterson
Feb 15, 2017·Physical Chemistry Chemical Physics : PCCP·Enrique WagemannHarvey A Zambrano
Feb 24, 2017·The European Physical Journal. E, Soft Matter·Masumeh ForoutanFarshad Esmaeilian
Mar 16, 2017·Proceedings of the National Academy of Sciences of the United States of America·Keliu WuXiaohu Dong
May 6, 2017·ACS Applied Materials & Interfaces·Ruben BartaliNadhira Laidani
Mar 21, 2018·The Journal of Physical Chemistry Letters·Suji GimHyungjun Kim
Aug 1, 2018·ACS Applied Materials & Interfaces·C Ulises Gonzalez-ValleBladimir Ramos-Alvarado
Jan 8, 2019·The Journal of Physical Chemistry Letters·Jan Gerit BrandenburgDario Alfè

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May 11, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Chengzhen SunBofeng Bai

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