Molecular dynamics analysis of wetting behavior of nano water drops on quartz sand surface

Jiaxiang Luo; Yihe Xu; Yu Zhong; Jidong Teng; Wen Yao; Lei Hao; Chenlei Kang

doi:10.5802/crmeca.95

Note

Molecular dynamics analysis of wetting behavior of nano water drops on quartz sand surface

Jiaxiang Luo ¹ ; Yihe Xu ² ; Yu Zhong ³ ; Jidong Teng ³ ; Wen Yao ¹ ; Lei Hao ⁴ ; Chenlei Kang ⁵

¹ College of Aerospace Science and Engineering, National University of Defense Technology, Changsha 410073, China
² Department of Geotechnical Engineering, Tongji University, Shanghai 200092, China
³ School of Civil Engineering, Central South University, Changsha 410075, China
⁴ Tangshan Port Industrial Group Co., Ltd., Tangshan 063000, China
⁵ Southwest Survey and Design Group Co., Ltd., China Railway Siyuan Group, Kunming 650200, China

Comptes Rendus. Mécanique, Volume 349 (2021) no. 3, pp. 485-499.

Résumé

The wettability mechanism of soil–water interfaces is of significant importance in geotechnical engineering. However, the effect of different contact angles on unsaturated sand soil behavior has been less understood. In this study, the wetting behavior of nano water droplets on various silica substrates is investigated using molecular dynamics. Seventeen groups of simulation systems with different interaction potential energies ( $ε_{Si} = 0.008$ , 0.04, 0.2, 0.4, 0.6, 0.8, 1, 2 kcal/mol) and temperatures ( $T = 273$ , 298, 323, 353 K) are conducted. The results show that the contact angles varies intensively with interaction potential energies from 108.5° to 18.1°, which indicates a transition from hydrophobic to hydrophilic and wettability enhancement along with the increase of interaction potential energy. Simulation results also show that contact angles increase with the increase of temperature, whatever the hydrophobic or hydrophilic of the silica surface. Such phenomena are interpreted from the perspective of microstructure, along with the performance of macrostructure. In addition, results show that the contact angles are independent of the thickness and width (length) of silica substrate.

Reçu le : 2020-09-01
Révisé le : 2021-09-03
Accepté le : 2021-09-07
Publié le : 2021-10-20

DOI : 10.5802/crmeca.95

Mots clés : Nano water droplets, Quartz sand, Silica, Wettability, Contact angle, Molecular dynamics

Affiliations des auteurs :

Jiaxiang Luo ¹ ; Yihe Xu ² ; Yu Zhong ³ ; Jidong Teng ³ ; Wen Yao ¹ ; Lei Hao ⁴ ; Chenlei Kang ⁵

Licence :

CC-BY 4.0

Droits d'auteur : Les auteurs conservent leurs droits

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     author = {Jiaxiang Luo and Yihe Xu and Yu Zhong and Jidong Teng and Wen Yao and Lei Hao and Chenlei Kang},
     title = {Molecular dynamics analysis of wetting behavior of nano water drops on quartz sand~surface},
     journal = {Comptes Rendus. M\'ecanique},
     pages = {485--499},
     publisher = {Acad\'emie des sciences, Paris},
     volume = {349},
     number = {3},
     year = {2021},
     doi = {10.5802/crmeca.95},
     language = {en},
}

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AU  - Wen Yao
AU  - Lei Hao
AU  - Chenlei Kang
TI  - Molecular dynamics analysis of wetting behavior of nano water drops on quartz sand surface
JO  - Comptes Rendus. Mécanique
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%A Yihe Xu
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%A Jidong Teng
%A Wen Yao
%A Lei Hao
%A Chenlei Kang
%T Molecular dynamics analysis of wetting behavior of nano water drops on quartz sand surface
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%R 10.5802/crmeca.95
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%F CRMECA_2021__349_3_485_0

Jiaxiang Luo; Yihe Xu; Yu Zhong; Jidong Teng; Wen Yao; Lei Hao; Chenlei Kang. Molecular dynamics analysis of wetting behavior of nano water drops on quartz sand surface. Comptes Rendus. Mécanique, Volume 349 (2021) no. 3, pp. 485-499. doi : 10.5802/crmeca.95. https://comptes-rendus.academie-sciences.fr/mecanique/articles/10.5802/crmeca.95/

Bibliographie
Cité par

[1] W. J. Likos; N. Lu Hysteresis of capillary cohesion in unsaturated soils, 15th ASCE Engineering Mechanics Conference, June 2–5, 2002 (2002)

[2] D. Gallipoli; A. Gens; R. Sharma; J. Vaunat An elasto-plastic model for unsaturated soil incorporating the effects of suction and degree of saturation on mechanical behavior, Géotechnique, Volume 53 (2003) no. 1, pp. 123-136 | DOI

[3] Y. H. Zhang Study on the early warning value of slope slide collapse induced by rainfall in weihong railway, Railway Construct., Volume 11 (2013), pp. 83-86

[4] S. Zhang; J. Teng; Z. He; Y. Liu; S. Liang; Y. Yao; D. Sheng Canopy effect caused by vapour transfer in covered freezing soils, Géotechnique, Volume 66 (2016) no. 11, pp. 927-940 | DOI

[5] H. J. Butt; D. S. Golovko; E. Bonaccurso On the derivation of Young’s equation for sessile drops: None equilibrium effects due to evaporation, J. Chem. Phys., Volume 111 (2007) no. 19, pp. 5277-5283 | DOI

[6] B. Straughan Surface -tension -driven convection in a fluid overlying a porous layer, J. Comput. Phys., Volume 170 (2001) no. 1, pp. 320-337 | DOI | Zbl

[7] J. Teng; F. Shan; Z. He; S. Zhang; G. Zhao; D. Sheng Experimental study of ice accumulation in unsaturated clean sand, Géotechnique, Volume 69 (2019) no. 3, pp. 251-259 | DOI

[8] W. L. Qiang; B. H. Wang; Z. J. Yu Molecular dynamics simulation of wetting and liquid-vapor interface characteristics of sessile nano liquid droplets, Henan Chem. Ind., Volume 9 (2017), pp. 18-22

[9] J. D. Teng; J. Y. Kou; X. D. Yan; S. Zhang; D. C. Sheng Parameterization of soil freezing characteristic curve for unsaturated soils, Cold Reg. Sci. Technol., Volume 170 (2020) no. 68, 102928

[10] L. M. Arya; J. F. Paris A physicoempirical model to predict the soil-moisture characteristic from particle-size distribution and bulk-density data, Soil Sci. Soc. Am. J., Volume 45 (1981) no. 6, pp. 1023-1030 | DOI

[11] J. Bachmann; R. R. Van der Ploeg A review on recent developments in soil water retention theory: interfacial tension and temperature effects, J. Plant Nutr. Soil Sci., Volume 165 (2002) no. 4, pp. 468-478 | DOI

[12] D. G. Fredlund; A. Q. Xing; S. Y. Huang Predicting the permeability function for unsaturated soils using the soil–water characteristic curve, Can. Geotech. J., Volume 31 (1994) no. 4, pp. 533-546 | DOI

[13] Y. F. Fattah; F. J. Kadhim Consolidation characteristics of unsaturated soil, Eng. Tech. J., Volume 27 (2009) no. 10, pp. 2027-2046

[14] T. Chau A review of techniques for measurement of contact angles and their applicability on mineral surfaces, Miner. Eng., Volume 22 (2009) no. 3, pp. 213-219 | DOI

[15] A. Adamson; A. Gast Physical Chemistry of Surfaces, John Wiley & Sons, New York, 1997

[16] J. Bachmann; S. K. Woche; M. O. Goebel; M. B. Kirkham; R. Horton Extended methodology for determining wetting properties of porous media, Water Resour. Res., Volume 39 (2003) no. 12, p. 1353 | DOI

[17] A. F. Stalder; G. Kulik; D. Sage; L. Barbieri; P. Hoffmann Asnake-based approach to accurate determination of both contact points and contact angles, Colloids Surf. A: Physicochem. Eng. Asp., Volume 286 (2006) no. 1, pp. 92-103 | DOI

[18] Y. Y. Zuo; C. Do; A. W. Neumann Automatic measurement of surface tension from noisy images using a component labeling method, Colloids Surf. A: Physicochem. Eng. Asp., Volume 299 (2007) no. 1, pp. 109-116 | DOI

[19] A. F. Stader; T. Melchior; M. Muller; D. Sage; T. Blu; M. Unser Low-bond axisymmetric drop shape analysis for surface tension and contact angle measurements of sessile drops, Colloids Surf. A: Physicochem. Eng. Asp., Volume 364 (2010) no. 1, pp. 72-81 | DOI

[20] J. Y. Shang; M. Flury; J. B. Harsh; R. L. Zollars Contact angles of aluminosilicate clays as affected by relative humidity and exchangeable cations, Colloids Surf. A Physicochem. Eng. Asp., Volume 353 (2010) no. 1, pp. 1-9 | DOI

[21] D. Sergi; G. Scocchi; A. Ortona Molecular dynamics simulations of the contact angle between water droplets and graphite surfaces, Fluid Phase Equilib., Volume 332 (2012), pp. 173-177 | DOI

[22] W. Xu; Z. Lan; B. L. Peng; R. F. Wen; X. H. Ma Molecular dynamics simulation on the wetting characteristic of micro-droplet on surfaces with different free energies, Acta Phys. Sin., Volume 64 (2015) no. 21, pp. 374-381

[23] C. D. Wu; L. M. Kuo; S. J. Lin; T. H. Fang; S. F. Hsieh Effects of temperature, size of water droplets, and surface roughness on nanowetting properties investigated using molecular dynamics simulation, Comput. Mater. Sci., Volume 53 (2012) no. 1, pp. 25-30

[24] D. Niu; G. H. Tang Static and dynamic behavior of water droplet on solid surfaces with pillar-type nanostructures from molecular dynamics simulation, Int. J. Heat Mass Transf., Volume 79 (2014), pp. 647-654 | DOI

[25] W. J. Jeong; M. Y. Ha; H. S. Yoon; M. Ambrosia Dynamic behavior of water droplets on solid surfaces with pillar-type nanostructures, Langmuir, Volume 28 (2012) no. 12, pp. 5360-5371 | DOI

[26] M. S. Ambrosia; M. Y. Ha; S. Balachandar The effect of pillar surface fraction and pillar height on contact angles using molecular dynamics, Appl. Surf. Sci., Volume 282 (2013), pp. 211-216 | DOI

[27] J. R. Hill; C. M. Freeman; L. Subramanian Use of force fields in materials modeling, Rev. Comput. Chem., Volume 16 (2000), pp. 141-216

[28] B. Vessal Simulation studies of silicates and phosphates, J. Non-Cryst. Solids, Volume 177 (1994), pp. 103-124 | DOI

[29] J. R. Hill; J. Sauer Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Dense and microporous silica, J. Phys. Chem., Volume 98 (1994) no. 4, pp. 1238-1244 | DOI

[30] J. R. Hill; J. Sauer Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 2. Aluminosilicates, J. Phys. Chem., Volume 99 (1995) no. 23, pp. 9536-9550 | DOI

[31] K. P. Schröder; J. Sauer Potential functions for silica and zeolite catalysts based on ab initio calculations. 3. A shell model ion pair potential for silica and aluminosilicates, J. Phys. Chem., Volume 100 (1996) no. 26, pp. 11043-11049 | DOI

[32] W. G. Hoover Canonical dynamics: equilibrium phase-space distributions, Phys. Rev. A (Gen. Phys.), Volume 31 (1985) no. 3, pp. 1695-1697 | DOI

[33] S. D. Hong; M. Y. Ha; S. Balachandar Static and dynamic contact angles of water droplet on a solid surface using molecular dynamics simulation, J. Colloid Interface Sci., Volume 339 (2009) no. 1, pp. 187-195 | DOI

[34] F. F. Cun; C. Tahir Wetting of crystalline polymer surfaces: a molecular dynamics simulation, J. Phys. Chem., Volume 103 (1995) no. 20, p. 9053-9053

[35] D. W. Heermann Computer-simulation method, Computer Simulation Methods in Theoretical Physics, Springer, Berlin, Heidelberg, 1990 | DOI

[36] P. Adams; J. R. Henderson Molecular dynamics simulations of wetting and drying in LJ models of solid-fluid interfaces in the presence of liquid-vapour coexistence, Mol. Phys., Volume 73 (1991) no. 6, pp. 1383-1399 | DOI

[37] T. Werder; J. H. Walther; R. L. Jaffe; T. Halicioglu; P. Koumoutsakos On the water-carbon interaction for use in molecular dynamics simulations of graphite and carbon nanotubes, J. Phys. Chem. B, Volume 107 (2003), pp. 1345-1352 | DOI

[38] G. C. Cho; J. C. Santamarina Unsaturated particulate materials–particle-level studies, J. Geotech. Geoenviron. Eng., Volume 127 (2001) no. 1, pp. 84-96 | DOI

[39] S. Leroch; M. Wendland Influence of capillary bridge formation onto the silica nanoparticle interaction studied by grand canonical monte carlo simulations, Langmuir, Volume 29 (2013) no. 40, pp. 12410-12420 | DOI

[40] C. M. Tenney; R. T. Cygan Molecular simulation of carbon dioxide, brine, and clay mineral interactions and determination of contact angles, Environ. Sci. Technol., Volume 48 (2014) no. 3, pp. 2035-2042 | DOI

[41] T. Y. Zhao; P. R. Jones; N. A. Patankar Thermodynamics of sustaining liquid water within rough icephobic surfaces to achieve ultra-low ice adhesion, Sci. Rep., Volume 9 (2019), 258

[42] M. J. de Ruijter; T. D. Blake; J. De Coninck Dynamic wetting studied by molecular modeling simulations of droplet spreading, Langmuir, Volume 15 (1999), pp. 7836-7847 | DOI

[43] E. B. Moore; J. T. Allen; V. Molinero Liquid-ice coexistence below the melting temperature for water confined in hydrophilic and hydrophobic nanopores, J. Phys. Chem. C., Volume 116 (2012), pp. 7507-7514 | DOI

[44] J. K. Singh; F. Müller-Plathe On the characterization of crystallization and ice adhesion on smooth and rough surfaces using molecular dynamics, Appl. Phys. Lett., Volume 104 (2014), 021603 | DOI

[45] S. Xiao; J. He; Z. Zhang Nanoscale deicing by molecular dynamics simulation, Nanoscale, Volume 8 (2016), pp. 14625-14632 | DOI

[46] C. Zhang; Z. Liu; P. Deng Contact angle of soil minerals: A molecular dynamics study, Comput. Geotech., Volume 75 (2016), pp. 48-56 | DOI

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