Nanoscale Wettability of Water-Alcohol Mixtures on Graphite Surface: Molecular Dynamics Study

Authors

  • Abdulkareem U Central University of Tamil Nadu, Thiruvarur, Tamil Nadu, India
  • V Madhurima

DOI:

https://doi.org/10.61343/jcm.v3i01.124

Keywords:

Wetting, Contact Angle, Molecular Dynamics Simulation, Binary Mixtures

Abstract

The ability to predict and control surface wettability at the nanoscale is crucial and rapidly evolving, particularly in the fields of microfluidics and nanotechnology. Typically, the contact angle is measured in simulations by creating a liquid droplet on a solid surface, fitting a curve to the droplet’s interface, and determining the angle at the triple-phase contact line. However, at the molecular level, the triple-phase contact line becomes ambiguous due to the continuous motion of molecules, making conventional measurements difficult. This study reports the molecular dynamics simulations to determine the contact angle of water mixed with four primary alcohols (RN-OH, where R = (CNH2N+1), N varies from 1 to 4) on a graphite substrate, using the Hautman and Klein method, which links the microscopic contact angle to the droplet’s average center of mass height through the concepts of equivalent contact area and volume. The water concentration is varied from 50% to 90% in the alcohol mixture.  ContactAngleCalculator code is modified to calculate the contact angle of binary liquids. Results show that increasing alcohol concentration leads to greater spreading.

References

S. Damiati, U. B. Kompella, S. A. Damiati, and R. Kodzius, “Microfluidic Devices for Drug Delivery Systems and Drug Screening”, in Genes. 9- 21-103, Feb. 2018.

Y Liu and X Jiang. Lab. Chip, 17(23):3960–3978, 2017.

K Velmurugan, M B Kulkarni, I Gupta, R Das, S Goel, and J Nirmal. Microfluidics and Multi Organs on Chip, pages 107–133, 2022.

A P Thompson et al. Comput. Phys. Commun., 271:108171, 2022.

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids. J. Am. Chem. Soc., 118(45), 1996.

L S Dodda, I Cabeza de Vaca, J Tirado-Rives, and W L Jorgensen. Nucleic Acids Res., 45(W1), 2017.

J Zielkiewicz. J. Chem. Phys., 123(10):104501, 2005.

F Taherian et al. Langmuir, 29(5):1457–1465, 2013.

W Humphrey, A Dalke, and K Schulten. J. Mol. Graph., 14(1):33–38, 1996.

U Abdulkareem, T R Kartha, and V Madhurima. J. Mol. Model., 28(12):382, 2022.

U Abdulkareem, T R Kartha, and V Madhurima. J. Mol. Model., 29(5):151, 2023.

Y Wang, A Kiziltas, P Blanchard, and T R Walsh. J. Chem. Inf. Model., 62(24):6302–6308, 2022.

C F Fan and T CaÇgin. J. Chem. Phys., 103(20):9053–9061, 1995.

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Published

2025-03-25

How to Cite

1.
U A, Madhurima V. Nanoscale Wettability of Water-Alcohol Mixtures on Graphite Surface: Molecular Dynamics Study. J. Cond. Matt. [Internet]. 2025 Mar. 25 [cited 2025 Apr. 4];3(01):68-70. Available from: https://jcm.thecmrs.in/index.php/j/article/view/124