Numerical investigation of wettability of copper substrates with graphene-like nanolayers
Subject Areas : Modeling
1 - Department of physics, Faculty of sciences., University of Birjand, Birjand, Iran
Keywords: Graphene-like nanostructures, Wetting transparency, Molecular dynamics, Contact angle, Borophene.,
Abstract :
In this research, the wettability of copper substrates covered with graphene-like nanostructures - phosphorene, brophene, germanene and silicene - was investigated with the aim of determining the role of different parameters and determining the conditions for the phenomenon of wetting transparency for this category of top-layers. For this purpose, the simulation software has been done with the help of LAMMPS and molecular dynamics method. Nanodroplets consisting of 4000 water molecules are used in the simulation and the interaction potential is a combination of Coulney and Lennard Jones potential. The results of the simulations show that the contact angle of the system for nanodroplets consisting of 4000 water molecules and larger is independent of the size of the nanodroplet, and for smaller nanodroplets, it has an inverse relationship. Also, an increase in the hydrophobicity of the substrate and the hydrophilicity of the top-layers were observed, regardless of the type of top-layer, with the increase in the temperature of the system. On the other hand, increasing the interaction strength of the top-layer will reduce the contact angle of the system, similar to the graphene top-layer and the substrate also affects the wetting behavior of the system, but not as much as the top-layer can affect the behavior of the droplet on the surface by imposing its interaction strength. The similar wetting behavior of germanene and silicene can be seen in different cases, and this similarity of wetting behavior can be attributed to the close interaction and structural parameters of these two top-layers. With the increase in the number of top-layers, the top-layer effect dominates the substrate, but with the increase in the number of top-layers, decreases the amount of changes in the final contact angle of the system. In addition, the increase in the width of the potential well of the substrate leads to an upward trend for the system without a top-layer and a downward trend for the system with a top-layer, will reduce this contact angle difference; The decrease is more noticeable between germanene and other nanostructures.
1. Goenka S, Sant V, Sant S. Graphene-based nanomaterials for drug delivery and tissue engineering. Journal of Controlled Release. 2014;173:75-88.
2. Stankovich S, Dikin DA, Dommett GH, Kohlhaas KM, Zimney EJ, Stach EA, et al. Graphene-based composite materials. nature. 2006;442(7100):282-6.
3. Zhu Y, Murali S, Stoller MD, Velamakanni A, Piner RD, Ruoff RS. Microwave assisted exfoliation and reduction of graphite oxide for ultracapacitors. Carbon. 2010;48(7):2118-22.
4. Stankovich S, Dikin DA, Piner RD, Kohlhaas KA, Kleinhammes A, Jia Y, et al. Synthesis of graphene-based nanosheets via chemical reduction of exfoliated graphite oxide. carbon. 2007;45(7):1558-65.
5. Novoselov KS, Geim AK, Morozov SV, Jiang D-e, Zhang Y, Dubonos SV, et al. Electric field effect in atomically thin carbon films. science. 2004;306(5696):666-9.
6. Balendhran S, Walia S, Nili H, Ou JZ, Zhuiykov S, Kaner RB, et al. Two‐dimensional molybdenum trioxide and dichalcogenides. Advanced Functional Materials. 2013;23(32):3952-70.
7. Wang QH, Kalantar-Zadeh K, Kis A, Coleman JN, Strano MS. Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nature nanotechnology. 2012;7(11):699-712.
8. Tang Q, Zhou Z. Graphene-analogous low-dimensional materials. Progress in materials science. 2013;58(8):1244-315. 9. Voon LLY, Guzmán-Verri G. Is silicene the next graphene? MRS bulletin. 2014;39(4):366-73.
10. Balendhran S, Walia S, Alsaif M, Nguyen EP, Ou JZ, Zhuiykov S, et al. Field effect biosensing platform based on 2D α-MoO3. ACS nano. 2013;7(11):9753-60.
11. Blake P, Hill E, Castro Neto A, Novoselov K, Jiang D, Yang R, et al. Making graphene visible. Applied physics letters. 2007;91(6):063124.
12. Joensen P, Frindt R, Morrison SR. Single-layer mos2. Materials research bulletin. 1986;21(4):457-61.
13. Chhowalla M, Shin HS, Eda G, Li L-J, Loh KP, Zhang H. The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets. Nature chemistry. 2013;5(4):263-75.
14. Vogt P, De Padova P, Quaresima C, Avila J, Frantzeskakis E, Asensio MC, et al. Silicene: compelling experimental evidence for graphenelike two-dimensional silicon. Physical review letters. 2012;108(15):155501.
15. Li L, Yu Y, Ye GJ, Ge Q, Ou X, Wu H, et al. Black phosphorus field-effect transistors. Nature nanotechnology. 2014;9(5):372-7.
16. Liu H, Neal AT, Zhu Z, Luo Z, Xu X, Tománek D, et al. Phosphorene: an unexplored 2D semiconductor with a high hole mobility. ACS nano. 2014;8(4):4033-41.
17. Erlanger BF, Chen B-X, Zhu M, Brus L. Binding of an anti-fullerene IgG monoclonal antibody to single wall carbon nanotubes. Nano Letters. 2001;1(9):465-7.
18. Reisch A, Voegel J-C, Gonthier E, Decher G, Senger B, Schaaf P, et al. Polyelectrolyte multilayers capped with polyelectrolytes bearing phosphorylcholine and triethylene glycol groups: parameters influencing antifouling properties. Langmuir. 2009;25(6):3610-7.
19. Rasaiah JC, Garde S, Hummer G. Water in nonpolar confinement: From nanotubes to proteins and beyond. Annual review of physical chemistry. 2008;59(1):713-40.
20. Sackmann E, Bruinsma R. Cell adhesion as wetting transition? Physics of bio-molecules and cells Physique des biomolécules et des cellules: Springer; 2002. p. 285-309.
21. Rafiee J, Mi X, Gullapalli H, Thomas AV, Yavari F, Shi Y, et al. Wetting transparency of graphene. Nature materials. 2012;11(3):217-22.
22. Kim GT, Gim SJ, Cho SM, Koratkar N, Oh IK. Wetting‐transparent graphene films for hydrophobic water‐harvesting surfaces. Advanced Materials. 2014;26(30):5166-72.
23. Lai C-Y, Tang T-C, Amadei CA, Marsden AJ, Verdaguer A, Wilson N, et al. A nanoscopic approach to studying evolution in graphene wettability. Carbon. 2014;80:784-92.
24. Darmanin T, Guittard F. Molecular design of conductive polymers to modulate superoleophobic properties. Journal of the American Chemical Society. 2009;131(22):7928-33.
25. Driskill J, Vanzo D, Bratko D, Luzar A. Wetting transparency of graphene in water. The Journal of chemical physics. 2014;141(18):18C517.
26. Baharvand F, Ebrahimi F, Nedaaee Oskoee SE, Maleki H, Sahimi M. Wetting and Drying Transitions of Water Nanodroplets on Suspended Graphene Bilayers. The Journal of Physical Chemistry C. 2020;124(51):28152-8.
27. Ebrahimi F, Pishevar A. Dependence of the dynamics of spontaneous imbibition into carbon nanotubes on the strength of molecular interactions. The Journal of Physical Chemistry C. 2015;119(51):28389-95.
28. Ramazani F, Ebrahimi F. Uncertainties in the capillary filling of heterogeneous water nanochannels. The Journal of Physical Chemistry C. 2016;120(23):12871-8.
29. Ebrahimi F, Ramazani F, Sahimi M. Nanojunction effects on water flow in carbon nanotubes. Scientific reports. 2018;8(1):1-10.
30. Abtahinia H, Ebrahimi F. Monte Carlo study of structural ordering of Lennard-Jones fluids confined in nanochannels. The Journal of chemical physics. 2010;133(6):064502.
31. ابراهیمی ف, پیشه ور ع. شرایط وقوع پدیده شفافیت ترشوندگی نانورولایه های گرافینی در سیستم مس - گرافین. نانومقیاس. 2022;9(1):105-18.
32. Plimpton S. Fast parallel algorithms for short-range molecular dynamics. Journal of computational physics. 1995;117(1):1-19.
33. Xu Y, Shi Z, Shi X, Zhang K, Zhang H. Recent progress in black phosphorus and black-phosphorus-analogue materials: properties, synthesis and applications. Nanoscale. 2019;11(31):14491-527.
34. Peng Q, Wen X, De S. Mechanical stabilities of silicene. Rsc Advances. 2013;3(33):13772-81.
35. Buda I-G, Lane C, Barbiellini B, Ruzsinszky A, Sun J, Bansil A. Characterization of thin film materials using SCAN meta-#GGA, an accurate nonempirical density functional. Scientific reports. 2017;7(1):1-8.# 36. Sosa AN, Santana JE, Miranda Á, Pérez LA, Trejo A, Salazar F, et al. NH3 capture and detection by metal-decorated germanene: a DFT study. Journal of Materials Science. 2022;57(18):8516-29.
37. Peng B, Zhang H, Shao H, Xu Y, Zhang R, Zhu H. The electronic, optical, and thermodynamic properties of borophene from first-principles calculations. Journal of Materials Chemistry C. 2016;4(16):3592-8.
38. Ryckaert J-P, Ciccotti G, Berendsen HJ. Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes. Journal of computational physics. 1977;23(3):327-41.
39. Dick TJ, Madura JD. A review of the TIP4p, TIP4p-ew, TIP5p, and TIP5p-e water models. Annual Reports in Computational Chemistry. 2005;1:59-74.
40. Bryk P, Korczeniewski E, Szymański GS, Kowalczyk P, Terpiłowski K, Terzyk AP. What is the value of water contact angle on silicon? Materials. 2020;13(7):1554.