Molecular dynamics simulations of water-ethanol droplet on silicon surface
-
Rima Biswas
Abstract
Molecular dynamics simulations are used to explore the wetting behavior of a water-ethanol droplet on the silicon surface. The effect of ethanol concentration on the wettability of a water-ethanol droplet on the silicon surface was analysed by calculation of contact angle. At 30% ethanol concentrations, the water contact angle was 50.7°, while at 50% ethanol concentrations, it was 36°. The results showed that the contact angle of a droplet on a silicon surface decreases with increasing ethanol concentrations. The formation of hydrogen bonds (HBs) between water-water molecules was 677 for the 30% ethanol system, while at 50% ethanol concentrations, it was 141. The number of hydrogen bonds between water molecules reduces as the ethanol concentrations rise. The HBs between water molecules and the silicon surface is seen to grow as the ethanol concentration rises. The overall potential energies of pure water, 7:3 water-ethanol, and 1:1 water-ethanol systems are −74.4, −96.16, and −158.59 kcal/mol, respectively. The contact angle and number density of water molecules on the surface of the silicon revealed that at different ethanol concentrations, more water molecules are distributed on the silicon surface.
Acknowledgments
Vellore Institute of Technology is gratefully acknowledged for providing high performance computing technology for this work.
-
Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
-
Research funding: None declared.
-
Conflict of interest statement: The authors declare no conflicts of interest regarding this article.
References
1. Cao, Q, Shao, W, Ren, X, Ma, X, Shao, K, Cui, Z, et al.. Molecular dynamics simulations of the liquid film evaporation heat transfer on different wettability hybrid surfaces at the nanoscale. J Mol Liq 2020;314:113610. https://doi.org/10.1016/j.molliq.2020.113610.Search in Google Scholar
2. Yin, X, Hu, C, Bai, M, Lv, J, Transfer, M. Effects of depositional nanoparticle wettability on explosive boiling heat transfer: a molecular dynamics study. Int Commun Heat Mass Tran 2019;109:104390. https://doi.org/10.1016/j.icheatmasstransfer.2019.104390.Search in Google Scholar
3. Song, Z, Shang, X, Cui, Z, Liu, Y, Cao, Q. Investigation of surface structure-wettability coupling on heat transfer and flow characteristics in nanochannels. Appl Therm Eng 2023;218:119362. https://doi.org/10.1016/j.applthermaleng.2022.119362.Search in Google Scholar
4. Miwa, M, Nakajima, A, Fujishima, A, Hashimoto, K, Watanabe, T. Effects of the surface roughness on sliding angles of water droplets on superhydrophobic surfaces. Langmuir 2000;16:5754–60. https://doi.org/10.1021/la991660o.Search in Google Scholar
5. Boreyko, JB, Baker, CH, Poley, CR, Chen, C-H. Wetting and dewetting transitions on hierarchical superhydrophobic surfaces. Langmuir 2011;27:7502–9. https://doi.org/10.1021/la201587u.Search in Google Scholar PubMed
6. Wang, Z, Elimelech, M, Lin, S. Environmental applications of interfacial materials with special wettability. Environ Sci Technol 2016;50:2132–50. https://doi.org/10.1021/acs.est.5b04351.Search in Google Scholar PubMed
7. Amani, H, Arzaghi, H, Bayandori, M, Dezfuli, AS, Pazoki-Toroudi, H, Shafiee, A, et al.. Controlling cell behavior through the design of biomaterial surfaces: a focus on surface modification techniques. Adv Mater Interfac 2019;6:1900572. https://doi.org/10.1002/admi.201900572.Search in Google Scholar
8. Knapczyk-Korczak, J, Ura, DP, Gajek, M, Marzec, MM, Berent, K, Bernasik, A, et al.. Fiber-based composite meshes with controlled mechanical and wetting properties for water harvesting. ACS Appl Mater Interfaces 2019;12:1665–76. https://doi.org/10.1021/acsami.9b19839.Search in Google Scholar PubMed
9. Pinto, RM, Gund, V, Calaza, C, Nagaraja, K, Vinayakumar, KB. Piezoelectric aluminum nitride thin-films: a review of wet and dry etching techniques. Microelectron Eng 2022;257:111753. https://doi.org/10.1016/j.mee.2022.111753.Search in Google Scholar
10. Pourmadadi, M, Tajiki, A, Hosseini, SM, Samadi, A, Abdouss, M, Daneshnia, S, et al.. A comprehensive review of synthesis, structure, properties, and functionalization of MoS2; emphasis on drug delivery, photothermal therapy, and tissue engineering applications. J Drug Deliv Sci Technol 2022;76:103767. https://doi.org/10.1016/j.jddst.2022.103767.Search in Google Scholar
11. Wang, F, Zhao, K, Cheng, J, Zhang, J. Conciliating surface superhydrophobicities and mechanical strength of porous silicon films. Appl Surf Sci 2011;257:2752–5. https://doi.org/10.1016/j.apsusc.2010.10.056.Search in Google Scholar
12. Mourya, S, Kumar, A, Jaiswal, J, Malik, G, Kumar, B, Chandra, R. Development of Pd-Pt functionalized high performance H2 gas sensor based on silicon carbide coated porous silicon for extreme environment applications. Sensor Actuator B Chem 2019;283:373–83. https://doi.org/10.1016/j.snb.2018.12.042.Search in Google Scholar
13. Praveenkumar, S, Lingaraja, D, Mathi, PM, Ram, GD. An experimental study of optoelectronic properties of porous silicon for solar cell application. Optik 2019;178:216–23. https://doi.org/10.1016/j.ijleo.2018.09.176.Search in Google Scholar
14. Morales-Morales, F, Benítez-Lara, A, Hernández-Sebastián, N, Ambriz-Vargas, F, Jiménez-Vivanco, M, López, R, et al.. Study of zinc oxide/porous silicon interface for optoelectronic devices. Mater Sci Semicond Process 2022;148:106810.10.1016/j.mssp.2022.106810Search in Google Scholar
15. Ghrib, M, Alenizi, MA, Ghrib, T, Dimassi, W, Ouertani, R. Assess the performance of microstructural, optical and electrical properties of dual porous silicon decorated by ZrO2/Al2O3 nanoparticles. Inorg Chem Commun 2022;148:110315. https://doi.org/10.1016/j.inoche.2022.110315.Search in Google Scholar
16. O’Halloran, GM, Trimp, PJ, French, PJ. A porous silicon humidity sensor. In: ESSDERC’ 95: proceedings of the 25th European solid state device research conference. IEEE, The Hague, Netherlands; 1995:347–50 pp.Search in Google Scholar
17. Bjorkqvist, M, Paski, J, Salonen, J, Lehto, V-P. Studies on hysteresis reduction in thermally carbonized porous silicon humidity sensor. IEEE Sensor J 2006;6:542–7. https://doi.org/10.1109/jsen.2006.874029.Search in Google Scholar
18. Kovacs, A, Meister, D, Mescheder, U. Investigation of humidity adsorption in porous silicon layers. Phys Status Solidi A 2009;206:1343–7. https://doi.org/10.1002/pssa.200881106.Search in Google Scholar
19. Wenzel, RN. Resistance of solid surfaces to wetting by water. Ind Eng Chem Res 1936;28:988–94. https://doi.org/10.1021/ie50320a024.Search in Google Scholar
20. Cassie, A, Baxter, S. Wettability of porous surfaces. Trans Faraday Soc 1944;40:546–51. https://doi.org/10.1039/tf9444000546.Search in Google Scholar
21. Yoshimitsu, Z, Nakajima, A, Watanabe, T, Hashimoto, K. Effects of surface structure on the hydrophobicity and sliding behavior of water droplets. Langmuir 2002;18:5818–22. https://doi.org/10.1021/la020088p.Search in Google Scholar
22. Parvate, S, Dixit, P, Chattopadhyay, S. Superhydrophobic surfaces: insights from theory and experiment. J Phys Chem B 2020;124:1323–60. https://doi.org/10.1021/acs.jpcb.9b08567.Search in Google Scholar PubMed
23. Ferrari, M, Ravera, F. Surfactants and wetting at superhydrophobic surfaces: water solutions and non aqueous liquids. Adv Colloid Interface Sci 2010;161:22–8. https://doi.org/10.1016/j.cis.2010.09.002.Search in Google Scholar PubMed
24. Piret, G, Coffinier, Y, Roux, C, Melnyk, O, Boukherroub, R. Biomolecule and nanoparticle transfer on patterned and heterogeneously wetted superhydrophobic silicon nanowire surfaces. Langmuir 2008;24:1670–2. https://doi.org/10.1021/la703985w.Search in Google Scholar PubMed
25. Piret, G, Drobecq, H, Coffinier, Y, Melnyk, O, Boukherroub, R. Matrix-free laser desorption/ionization mass spectrometry on silicon nanowire arrays prepared by chemical etching of crystalline silicon. Langmuir 2010;26:1354–61. https://doi.org/10.1021/la902266x.Search in Google Scholar PubMed
26. Piret, G, Galopin, E, Coffinier, Y, Boukherroub, R, Legrand, D, Slomianny, C. Culture of mammalian cells on patterned superhydrophilic/superhydrophobic silicon nanowire arrays. Soft Matter 2011;7:8642–9. https://doi.org/10.1039/c1sm05838j.Search in Google Scholar
27. Coffinier, Y, Piret, G, Das, MR, Boukherroub, R. Effect of surface roughness and chemical composition on the wetting properties of silicon-based substrates. Compt Rendus Chim 2013;16:65–72. https://doi.org/10.1016/j.crci.2012.08.011.Search in Google Scholar
28. Nagayama, G, Ando, R, Tsuruta, T. Microscopic wetting at microstructured surface of porous silicon. In: International conference on micro/nanoscale heat transfer. Shanghai, China: ASME; 2009.10.1115/MNHMT2009-18452Search in Google Scholar
29. Formentín, P, Marsal, LF. Hydrophobic/oleophilic structures based on MacroPorous silicon: effect of topography and fluoroalkyl silane functionalization on wettability. Nanomaterials 2021;11:670.10.3390/nano11030670Search in Google Scholar PubMed PubMed Central
30. Alvarez, SD, Derfus, AM, Schwartz, MP, Bhatia, SN, Sailor, MJ. The compatibility of hepatocytes with chemically modified porous silicon with reference to in vitro biosensors. Biomaterials 2009;30:26–34. https://doi.org/10.1016/j.biomaterials.2008.09.005.Search in Google Scholar PubMed PubMed Central
31. Muñoz-Noval, AI, Hernando Pérez, M, Torres Costa, V, Martín Palma, RJ, de Pablo, PJ, Manso Silván, M. High surface water interaction in superhydrophobic nanostructured silicon surfaces: convergence between nanoscopic and macroscopic scale phenomena. Langmuir 2012;28:1909–13.10.1021/la2041289Search in Google Scholar PubMed
32. Marston, J, Thoroddsen, ST, Ng, W, Tan, RBH. Experimental study of liquid drop impact onto a powder surface. Powder Technol 2010;203:223–36. https://doi.org/10.1016/j.powtec.2010.05.012.Search in Google Scholar
33. Qin, M, Tang, C, Tong, S, Zhang, P, Huang, Z. On the role of liquid viscosity in affecting droplet spreading on a smooth solid surface. Int J Multiphas Flow 2019;117:53–63. https://doi.org/10.1016/j.ijmultiphaseflow.2019.05.002.Search in Google Scholar
34. Negeed, E-SR, Hidaka, S, Kohno, M, Takata, Y. Effect of the surface roughness and oxidation layer on the dynamic behavior of micrometric single water droplets impacting onto heated surfaces. Int J Therm Sci 2013;70:65–82. https://doi.org/10.1016/j.ijthermalsci.2013.03.004.Search in Google Scholar
35. Cossali, GE, Marengo, M, Santini, M. Secondary atomisation produced by single drop vertical impacts onto heated surfaces. Exp Therm Fluid Sci 2005;29:937–46. https://doi.org/10.1016/j.expthermflusci.2004.12.003.Search in Google Scholar
36. Cai, C, Si, C, Liu, H, Yin, H. Influence of alcohol additive and surface temperature on impact and spreading characteristics of a single water droplet. Int J Heat Mass Tran 2021;180:121795. https://doi.org/10.1016/j.ijheatmasstransfer.2021.121795.Search in Google Scholar
37. Baek, S, Moon, HS, Kim, W, Jeon, S, Yong, K. Effect of liquid droplet surface tension on impact dynamics over hierarchical nanostructure surfaces. Nanoscale 2018;10:17842–51. https://doi.org/10.1039/c8nr04539a.Search in Google Scholar PubMed
38. Lundgren, M, Allan, NL, Cosgrove, T, George, N. Wetting of water and water/ethanol droplets on a non-polar surface: a molecular dynamics study. Langmuir 2002;18:10462–6. https://doi.org/10.1021/la026191w.Search in Google Scholar
39. Kalé, L, Skeel, R, Bhandarkar, M, Brunner, R, Gursoy, A, Krawetz, N, et al.. NAMD2: greater scalability for parallel molecular dynamics. J Comput Phys 1999;151:283–312.10.1006/jcph.1999.6201Search in Google Scholar
40. Humphrey, W, Dalke, A, Schulten, K. VMD: visual molecular dynamics. J Mol Graph 1996;14:33–8. https://doi.org/10.1016/0263-7855(96)00018-5.Search in Google Scholar PubMed
41. Orsi, M. Comparative assessment of the ELBA coarse-grained model for water. Mol Phys 2014;112:1566–76. https://doi.org/10.1080/00268976.2013.844373.Search in Google Scholar
42. Petravic, J, Delhommelle, J. Influence of temperature, pressure and internal degrees of freedom on hydrogen bonding and diffusion in liquid ethanol. Chem Phys 2003;286:303–14. https://doi.org/10.1016/s0301-0104(02)00968-0.Search in Google Scholar
43. Ang, PK, Wang, S, Bao, Q, Thong, JT, Loh, KP. High-throughput synthesis of graphene by intercalation–exfoliation of graphite oxide and study of ionic screening in graphene transistor. ACS Nano 2009;3:3587–94. https://doi.org/10.1021/nn901111s.Search in Google Scholar PubMed
44. Darden, T, York, D, Pedersen, L. Particle mesh Ewald: an N log (N) method for Ewald sums in large systems. J Chem Phys 1993;98:10089–92. https://doi.org/10.1063/1.464397.Search in Google Scholar
45. Essmann, U, Perera, L, Berkowitz, ML, Darden, T, Lee, H, Pedersen, LG. A smooth particle mesh Ewald method. J Chem Phys 1995;103:8577–93. https://doi.org/10.1063/1.470117.Search in Google Scholar
46. Martínez, L, Andrade, R, Birgin, EG, Martínez, JM. PACKMOL: a package for building initial configurations for molecular dynamics simulations. J Comput Chem 2009;30:2157–64.10.1002/jcc.21224Search in Google Scholar PubMed
47. Cruz-Chu, ER, Aksimentiev, A, Schulten, K. Water–silica force field for simulating nanodevices. J Phys Chem B 2006;110:21497–508. https://doi.org/10.1021/jp063896o.Search in Google Scholar PubMed PubMed Central
48. Werder, T, Walther, JH, Jaffe, R, Halicioglu, T, Koumoutsakos, P. On the water–carbon interaction for use in molecular dynamics simulations of graphite and carbon nanotubes. J Phys Chem B 2003;107:1345–52. https://doi.org/10.1021/jp0268112.Search in Google Scholar
49. Khattab, IS, Bandarkar, F, Fakhree, MAA, Jouyban, A. Density, viscosity, and surface tension of water+ ethanol mixtures from 293 to 323 K. Kor J Chem Eng 2012;29:812–7. https://doi.org/10.1007/s11814-011-0239-6.Search in Google Scholar
50. Spencer, SJ, Andrews, GT, Deacon, CG. Contact angle of ethanol–water solutions on crystalline and mesoporous silicon. Semicond Sci Technol 2013;28:055011. https://doi.org/10.1088/0268-1242/28/5/055011.Search in Google Scholar
© 2023 Walter de Gruyter GmbH, Berlin/Boston
Articles in the same Issue
- Frontmatter
- Research Articles
- MSP designing with optimal fractional PI–PD controller for IPTD processes
- A novel nonlinear sliding mode observer to estimate biomass for lactic acid production
- pH prediction for a semi-batch cream cheese fermentation using a grey-box model
- Modeling of carbon dioxide and hydrogen sulfide pollutants absorption in wetted-wire columns with alkanolamines
- Pharmaceutical wastewater treatment using TiO2 nanosheets deposited by cobalt co-catalyst as hybrid photocatalysts: combined experimental study and artificial intelligence modeling
- Numerical simulation of fluid flow mixing in flow-focusing microfluidic devices
- A nonlinear autoregressive exogenous neural network (NARX-NN) model for the prediction of solvent-based oil extraction from Hura crepitans seeds
- Intensification of thorium biosorption onto protonated orange peel using the response surface methodology
- Investigating the energy, environmental, and economic challenges and opportunities associated with steam sterilisation autoclaves
- Short Communication
- Molecular dynamics simulations of water-ethanol droplet on silicon surface
Articles in the same Issue
- Frontmatter
- Research Articles
- MSP designing with optimal fractional PI–PD controller for IPTD processes
- A novel nonlinear sliding mode observer to estimate biomass for lactic acid production
- pH prediction for a semi-batch cream cheese fermentation using a grey-box model
- Modeling of carbon dioxide and hydrogen sulfide pollutants absorption in wetted-wire columns with alkanolamines
- Pharmaceutical wastewater treatment using TiO2 nanosheets deposited by cobalt co-catalyst as hybrid photocatalysts: combined experimental study and artificial intelligence modeling
- Numerical simulation of fluid flow mixing in flow-focusing microfluidic devices
- A nonlinear autoregressive exogenous neural network (NARX-NN) model for the prediction of solvent-based oil extraction from Hura crepitans seeds
- Intensification of thorium biosorption onto protonated orange peel using the response surface methodology
- Investigating the energy, environmental, and economic challenges and opportunities associated with steam sterilisation autoclaves
- Short Communication
- Molecular dynamics simulations of water-ethanol droplet on silicon surface
