Wettability of graphitic-carbon and silicon surfaces

MD modeling and theoretical analysis

Bladimir Ramos Alvarado, Satish Kumar, G. P. Peterson

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

The wettability of graphitic carbon and silicon surfaces was numerically and theoretically investigated. A multi-response method has been developed for the analysis of conventional molecular dynamics (MD) simulations of droplets wettability. The contact angle and indicators of the quality of the computations are tracked as a function of the data sets analyzed over time. This method of analysis allows accurate calculations of the contact angle obtained from the MD simulations. Analytical models were also developed for the calculation of the work of adhesion using the mean-field theory, accounting for the interfacial entropy changes. A calibration method is proposed to provide better predictions of the respective contact angles under different solid-liquid interaction potentials. Estimations of the binding energy between a water monomer and graphite match those previously reported. In addition, a breakdown in the relationship between the binding energy and the contact angle was observed. The macroscopic contact angles obtained from the MD simulations were found to match those predicted by the mean-field model for graphite under different wettability conditions, as well as the contact angles of Si(100) and Si(111) surfaces. Finally, an assessment of the effect of the Lennard-Jones cutoff radius was conducted to provide guidelines for future comparisons between numerical simulations and analytical models of wettability.

Original languageEnglish (US)
Article number044703
JournalJournal of Chemical Physics
Volume143
Issue number4
DOIs
StatePublished - Jul 28 2015

Fingerprint

Silicon
wettability
Contact angle
Wetting
Molecular dynamics
Carbon
molecular dynamics
carbon
silicon
Graphite
Computer simulation
Binding energy
Analytical models
simulation
graphite
binding energy
Mean field theory
adhesion
Entropy
cut-off

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

@article{c35d954f5d4f4f2b9e18222135759661,
title = "Wettability of graphitic-carbon and silicon surfaces: MD modeling and theoretical analysis",
abstract = "The wettability of graphitic carbon and silicon surfaces was numerically and theoretically investigated. A multi-response method has been developed for the analysis of conventional molecular dynamics (MD) simulations of droplets wettability. The contact angle and indicators of the quality of the computations are tracked as a function of the data sets analyzed over time. This method of analysis allows accurate calculations of the contact angle obtained from the MD simulations. Analytical models were also developed for the calculation of the work of adhesion using the mean-field theory, accounting for the interfacial entropy changes. A calibration method is proposed to provide better predictions of the respective contact angles under different solid-liquid interaction potentials. Estimations of the binding energy between a water monomer and graphite match those previously reported. In addition, a breakdown in the relationship between the binding energy and the contact angle was observed. The macroscopic contact angles obtained from the MD simulations were found to match those predicted by the mean-field model for graphite under different wettability conditions, as well as the contact angles of Si(100) and Si(111) surfaces. Finally, an assessment of the effect of the Lennard-Jones cutoff radius was conducted to provide guidelines for future comparisons between numerical simulations and analytical models of wettability.",
author = "{Ramos Alvarado}, Bladimir and Satish Kumar and Peterson, {G. P.}",
year = "2015",
month = "7",
day = "28",
doi = "10.1063/1.4927083",
language = "English (US)",
volume = "143",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "4",

}

Wettability of graphitic-carbon and silicon surfaces : MD modeling and theoretical analysis. / Ramos Alvarado, Bladimir; Kumar, Satish; Peterson, G. P.

In: Journal of Chemical Physics, Vol. 143, No. 4, 044703, 28.07.2015.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Wettability of graphitic-carbon and silicon surfaces

T2 - MD modeling and theoretical analysis

AU - Ramos Alvarado, Bladimir

AU - Kumar, Satish

AU - Peterson, G. P.

PY - 2015/7/28

Y1 - 2015/7/28

N2 - The wettability of graphitic carbon and silicon surfaces was numerically and theoretically investigated. A multi-response method has been developed for the analysis of conventional molecular dynamics (MD) simulations of droplets wettability. The contact angle and indicators of the quality of the computations are tracked as a function of the data sets analyzed over time. This method of analysis allows accurate calculations of the contact angle obtained from the MD simulations. Analytical models were also developed for the calculation of the work of adhesion using the mean-field theory, accounting for the interfacial entropy changes. A calibration method is proposed to provide better predictions of the respective contact angles under different solid-liquid interaction potentials. Estimations of the binding energy between a water monomer and graphite match those previously reported. In addition, a breakdown in the relationship between the binding energy and the contact angle was observed. The macroscopic contact angles obtained from the MD simulations were found to match those predicted by the mean-field model for graphite under different wettability conditions, as well as the contact angles of Si(100) and Si(111) surfaces. Finally, an assessment of the effect of the Lennard-Jones cutoff radius was conducted to provide guidelines for future comparisons between numerical simulations and analytical models of wettability.

AB - The wettability of graphitic carbon and silicon surfaces was numerically and theoretically investigated. A multi-response method has been developed for the analysis of conventional molecular dynamics (MD) simulations of droplets wettability. The contact angle and indicators of the quality of the computations are tracked as a function of the data sets analyzed over time. This method of analysis allows accurate calculations of the contact angle obtained from the MD simulations. Analytical models were also developed for the calculation of the work of adhesion using the mean-field theory, accounting for the interfacial entropy changes. A calibration method is proposed to provide better predictions of the respective contact angles under different solid-liquid interaction potentials. Estimations of the binding energy between a water monomer and graphite match those previously reported. In addition, a breakdown in the relationship between the binding energy and the contact angle was observed. The macroscopic contact angles obtained from the MD simulations were found to match those predicted by the mean-field model for graphite under different wettability conditions, as well as the contact angles of Si(100) and Si(111) surfaces. Finally, an assessment of the effect of the Lennard-Jones cutoff radius was conducted to provide guidelines for future comparisons between numerical simulations and analytical models of wettability.

UR - http://www.scopus.com/inward/record.url?scp=84937911733&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84937911733&partnerID=8YFLogxK

U2 - 10.1063/1.4927083

DO - 10.1063/1.4927083

M3 - Article

VL - 143

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 4

M1 - 044703

ER -