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Molecular dynamics simulation of nanofluidics

  • Xueye Chen

    Xueye Chen is currently a professor at Liaoning University of Technology. He received his BS degree in mechanical engineering from Northeast Agricultural University, Harbin, China, in 2005 and his MS degree in mechanical engineering from Harbin Institute of Technology, Harbin, China, in 2007, and his PhD degree in mechanical engineering from Dalian University of Technology, Dalian, China, in 2012. His research is focused on microfluidics, nanofluidics, and micro/nanomachining technologies for biomedical applications.

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Published/Copyright: September 19, 2017
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Abstract

This review reports the progress on the recent development of molecular dynamics simulation of nanofluidics. Molecular dynamics simulations of nanofluidics in nanochannel structure, surface roughness of nanochannel, carbon nanotubes, electrically charged, thermal transport in nanochannels and gases in nanochannels are illustrated and discussed. This paper will provide an expedient and valuable reference to designers who intend to research molecular dynamics simulation of nanofluidic devices.

About the author

Xueye Chen

Xueye Chen is currently a professor at Liaoning University of Technology. He received his BS degree in mechanical engineering from Northeast Agricultural University, Harbin, China, in 2005 and his MS degree in mechanical engineering from Harbin Institute of Technology, Harbin, China, in 2007, and his PhD degree in mechanical engineering from Dalian University of Technology, Dalian, China, in 2012. His research is focused on microfluidics, nanofluidics, and micro/nanomachining technologies for biomedical applications.

Acknowledgments

This work was supported by Liaoning BaiQianWan Talents Program and Fund of Liaoning Province Education Administration (L2014241).

References

Akhlaghi H, Balaj M, Roohi E. Hydrodynamic behaviour of micro/nanoscale Poiseuille flow under thermal creep condition. Appl Phys Lett 2013; 103: 073108.10.1063/1.4818678Search in Google Scholar

Alishahi M, Kamali R, Abouali O. Molecular dynamics study of electric double layer in nanochannel. Russ J Electrochem 2015; 51: 49–55.10.1134/S1023193515010024Search in Google Scholar

Asproulis N, Drikakis D. Surface roughness effects in micro and nanofluidic devices. J Comput Theor Nanosci 2010; 7: 1825–1830.10.1166/jctn.2010.1547Search in Google Scholar

Asproulis N, Drikakis D. Wall-mass effects on hydrodynamic boundary slip. Phys Rev E 2011; 84: 031504.10.1103/PhysRevE.84.031504Search in Google Scholar PubMed

Badur J, Ziółkowski PJ, Ziółkowski P. On the angular velocity slip in nano-flows. Microfluid Nanofluidics 2015; 19: 191–198.10.1007/s10404-015-1564-6Search in Google Scholar

Balaj M, Roohi E, Akhlaghi H. Effects of shear work on non-equilibrium heat transfer characteristics of rarefied gas flows through micro/nanochannels. Int J Heat Mass Transf 2015; 83: 69–74.10.1063/1.4902682Search in Google Scholar

Bao F, Mao Z, Qiu L. Study of gaseous velocity slip in nano-channel using molecular dynamics simulation. Int J Numer Methods Heat Fluid Flow 2014; 24: 1338–1347.10.1108/HFF-04-2013-0145Search in Google Scholar

Benková Z, Cifra P. Comparison of linear and ring DNA macromolecules moderately and strongly confined in nanochannels. Biochem Soc Trans 2013; 41: 625–629.10.1042/BST20120279Search in Google Scholar PubMed

Bhadauria R, Aluru NR. A quasi-continuum hydrodynamic model for slit shaped nanochannel flow. J Chem Phys 2013; 139: 074109.10.1063/1.4818165Search in Google Scholar PubMed

Cao G, Chen X. Buckling of single-walled carbon nanotubes upon bending: molecular dynamics simulations and finite element method. Phys Rev B 2006; 73: 155435.10.1103/PhysRevB.73.155435Search in Google Scholar

Cao H, Tegenfeldt JO, Austin RH, Chou SY. Gradient nanostructures for interfacing microfluidics and nanofluidics. Appl Phys Lett 2002; 81: 3058–3060.10.1063/1.1515115Search in Google Scholar

Cheng E, Yin Z, Zou H, Jurčíček P. Experimental and numerical study on deformation behavior of polyethylene terephthalate two-dimensional nanochannels during hot embossing process. J Micromech Microeng 2013; 24: 015004.10.1088/0960-1317/24/1/015004Search in Google Scholar

Chen M, Jiang D, Jiang K, Qiu Y. Investigation of charge inversion in silicon nanochannels with molecular dynamics simulation. Proc Inst Mech Eng N J Nanomater Nanoeng Nanosyst 2016a; 230: 51–54.10.1177/1740349914542116Search in Google Scholar

Chen X, Li T, Shen J, Hu Z. Fractal design of microfluidics and nanofluidics – a review. Chemometr Intell Lab Syst 2016b; 155: 19–25.10.1016/j.chemolab.2016.04.003Search in Google Scholar

Chen Y, Zhang C. Role of surface roughness on thermal conductance at liquid-solid interfaces. Int J Heat Mass Transf 2014; 78: 624–629.10.1016/j.ijheatmasstransfer.2014.07.005Search in Google Scholar

Dong T, Yang Z, Wu H. Molecular simulations of R141b boiling flow in micro/nano channel: interfacial phenomena. Energy Convers Manage 2006; 47: 2178–2191.10.1016/j.enconman.2005.12.007Search in Google Scholar

Falk K, Sedlmeier F, Joly L, Netz RR, Bocquet L. Molecular origin of fast water transport in carbon nanotube membranes: superlubricity versus curvature dependent friction. Nano Lett 2010; 10: 4067–4073.10.1021/nl1021046Search in Google Scholar PubMed

Fan XJ, Phan-Thien N, Yong NT, Diao X. Molecular dynamics simulation of a liquid in a complex nano channel flow. Phys Fluids 2002; 14: 1146–1153.10.1063/1.1447916Search in Google Scholar

Frank M, Drikakis D, Asproulis N. Thermal conductivity of nanofluid in nanochannels. Microfluid Nanofluidics 2015; 19: 1011–1017.10.1007/s10404-015-1591-3Search in Google Scholar

Ge S, Gu Y, Chen M. A molecular dynamics simulation on the convective heat transfer in nanochannels. Mol Phys 2015; 113: 703–710.10.1080/00268976.2014.970593Search in Google Scholar

Hartkamp R, Ghosh A, Weinhart T, Luding S. A study of the anisotropy of stress in a fluid confined in a nanochannel. J Chem Phys 2012; 137: 044711.10.1063/1.4737927Search in Google Scholar PubMed

Holt JK, Park HG, Wang Y, Stadermann M, Artyukhin AB, Grigoropoulos CP, Bakajin O. Fast mass transport through sub-2-nanometer carbon nanotubes. Science 2006; 312: 1034–1037.10.1126/science.1126298Search in Google Scholar PubMed

Kasiteropoulou D, Karakasidis TE, Liakopoulos A. Dissipative particle dynamics investigation of parameters affecting planar nanochannel flows. Mater Sci Eng B 2011; 176: 1574–1579.10.1016/j.mseb.2011.01.023Search in Google Scholar

Kasiteropoulou D, Karakasidis TE, Liakopoulos A. A dissipative particle dynamics study of flow in periodically grooved nanochannels. Int J Numer Methods Fluids 2012; 68: 1156–1172.10.1002/fld.2599Search in Google Scholar

Kasiteropoulou D, Karakasidis TE, Liakopoulos A. Mesoscopic simulation of fluid flow in periodically grooved microchannels. Comput Fluids 2013; 74: 91–101.10.1016/j.compfluid.2013.01.010Search in Google Scholar

Kim D, Darve E. Molecular dynamics simulation of electro-osmotic flows in rough wall nanochannels. Phys Rev E 2006; 73: 051203.10.1103/PhysRevE.73.051203Search in Google Scholar PubMed

Kou J, Lu H, Wu F, Fan J, Yao J. Electricity resonance-induced fast transport of water through nanochannels. Nano Lett 2014; 14: 4931–4936.10.1021/nl500664ySearch in Google Scholar PubMed

Kou J, Yao J, Lu H, Zhang B, Li A, Sun Z, Fan J. Electromanipulating water flow in nanochannels. Angew Chem 2015; 127: 2381–2385.10.1002/ange.201408633Search in Google Scholar

Lee JW, Templeton JA, Mandadapu KK, Zimmerman JA. Comparison of molecular and primitive solvent models for electrical double layers in nanochannels. J Chem Theory Comput 2013; 9: 3051–3061.10.1021/ct4002043Search in Google Scholar PubMed

Liakopoulos A, Sofos F, Karakasidis TE. Friction factor in nanochannel flows. Microfluid Nanofluidics 2016; 20: 1–7.10.1007/s10404-015-1699-5Search in Google Scholar

Li H, Yu W, Zhang L, Liu Z, Brown KE, Abraham E, Desmulliez MPY. Simulation and modelling of sub-30 nm polymeric channels fabricated by electrostatic induced lithography. RSC Adv 2013; 3: 11839–11845.10.1039/c3ra40188jSearch in Google Scholar

Li L, Zhang Y, Ma H, Yang M. Molecular dynamics simulation of effect of liquid layering around the nanoparticle on the enhanced thermal conductivity of nanofluids. J Nanopart Res 2010a; 12: 811–821.10.1007/s11051-009-9728-5Search in Google Scholar

Li Y, Xu J, Li D. Molecular dynamics simulation of nanoscale liquid flows. Microfluid Nanofluidics 2010b; 9: 1011–1031.10.1007/s10404-010-0612-5Search in Google Scholar

Liu C, Li Z. Molecular dynamics simulation of composite nanochannels as nanopumps driven by symmetric temperature gradients. Phys Rev Lett 2010; 105: 174501.10.1103/PhysRevLett.105.174501Search in Google Scholar PubMed

Liu Y, Yobas L. Slowing DNA translocation in a nanofluidic field-effect transistor. ACS Nano 2016; 10: 3985–3994.10.1021/acsnano.6b00610Search in Google Scholar PubMed

Liu QX, Jiang PX, Xiang H. Molecular dynamics simulation of thermal conductivity of an argon liquid layer confined in nanospace. Mol Simul 2010; 36: 1080–1085.10.1080/08927022.2010.504773Search in Google Scholar

Maeng JH, Jeong HE, Shin HJ, Kim S, Lee JC, Lee J, Lee S. Timescale analysis for estimating upper limit perfusion rate in a microfluidic perfusion cell culture platform. Microfluid Nanofluidics 2015; 19: 777–786.10.1007/s10404-015-1602-4Search in Google Scholar

Manneschi C, Fanzio P, Angeli E, Firpo G, Ceseracciu L, Mussi V, Valbusa U. Mechanical squeezing of an elastomeric nanochannel device: numerical simulations and ionic current characterization. Microfluid Nanofluidics 2013; 14: 21–30.10.1007/s10404-012-1018-3Search in Google Scholar

Markvoort AJ, Hilbers PAJ, Nedea SV. Molecular dynamics study of the influence of wall-gas interactions on heat flow in nanochannels. Phys Rev E 2005; 71: 066702.10.1103/PhysRevE.71.066702Search in Google Scholar PubMed

Mattia D, Gogotsi Y. Review: static and dynamic behavior of liquids inside carbon nanotubes. Microfluid Nanofluidics 2008; 5: 289–305.10.1007/s10404-008-0293-5Search in Google Scholar

Mi XB, Chwang AT. Molecular dynamics simulations of nanochannel flows at low Reynolds numbers. Molecules 2003; 8: 193–206.10.3390/80100193Search in Google Scholar

Nagayama G, Tsuruta T, Cheng P. Molecular dynamics simulation on bubble formation in a nanochannel. Int J Heat Mass Transf 2006; 49: 4437–4443.10.1016/j.ijheatmasstransfer.2006.04.030Search in Google Scholar

Nedea SV, Frijns AJH, van Steenhoven AA, Markvoort AJ, Hilbers PAJ. Hybrid method coupling molecular dynamics and Monte Carlo simulations to study the properties of gases in microchannels and nanochannels. Phys Rev E 2005; 72: 016705.10.1103/PhysRevE.72.016705Search in Google Scholar

Noorian H, Toghraie D, Azimian AR. Molecular dynamics simulation of Poiseuille flow in a rough nano channel with checker surface roughnesses geometry. Heat Mass Transf 2014a; 50: 105–113.10.1007/s00231-013-1232-xSearch in Google Scholar

Noorian H, Toghraie D, Azimian AR. The effects of surface roughness geometry of flow undergoing Poiseuille flow by molecular dynamics simulation. Heat Mass Transf 2014b; 50: 95–104.10.1007/s00231-013-1231-ySearch in Google Scholar

Noy A, Park HG, Fornasiero F, Holt JK, Grigoropoulos CP, Bakajin O. Nanofluidics in carbon nanotubes. Nano Today 2007; 2: 22–29.10.1016/S1748-0132(07)70170-6Search in Google Scholar

Pardon G, van der Wijngaart W. Modeling and simulation of electrostatically gated nanochannels. Adv Colloid Interface Sci 2013; 199: 78–94.10.1016/j.cis.2013.06.006Search in Google Scholar PubMed

Park JK, Xia K, Wei GW. Atomic scale design and three-dimensional simulation of ionic diffusive nanofluidic channels. Microfluid Nanofluidics 2015; 19: 665–692.10.1007/s10404-015-1593-1Search in Google Scholar

Popadić A, Walther JH, Koumoutsakos P, Praprotnik M. Continuum simulations of water flow in carbon nanotube membranes. N J Phys 2014; 16: 082001.10.1088/1367-2630/16/8/082001Search in Google Scholar

Pourali M, Maghari A. Non-equilibrium molecular dynamics simulation of thermal conductivity and thermal diffusion of binary mixtures confined in a nanochannel. Chem Phys 2014; 444: 30–38.10.1016/j.chemphys.2014.09.012Search in Google Scholar

Prabha SK, Sathian SP. Determination of accommodation coefficients of a gas mixture in a nanochannel with molecular dynamics. Microfluid Nanofluidics 2012; 13: 883–890.10.1007/s10404-012-1020-9Search in Google Scholar

Prabha SK, Sathian SP. Calculation of thermo-physical properties of Poiseuille flow in a nano-channel. Int J Heat Mass Transf 2013; 58: 217–223.10.1016/j.ijheatmasstransfer.2012.11.004Search in Google Scholar

Priezjev NV, Troian SM. Influence of periodic wall roughness on the slip behaviour at liquid/solid interfaces: molecular-scale simulations versus continuum predictions. J Fluid Mech 2006; 554: 25–46.10.1017/S0022112006009086Search in Google Scholar

Qiao R, Aluru NR. Ion concentrations and velocity profiles in nanochannel electroosmotic flows. J Chem Phys 2003; 118: 4692–4701.10.1063/1.1543140Search in Google Scholar

Qiao R, Aluru NR. Charge inversion and flow reversal in a nanochannel electro-osmotic flow. Phys Rev Lett 2004; 92: 198301.10.1103/PhysRevLett.92.198301Search in Google Scholar PubMed

Qiao R, Aluru NR. Atomistic simulation of KCl transport in charged silicon nanochannels: interfacial effects. Colloids Surf A Physicochem Eng Asp 2005; 267: 103–109.10.1016/j.colsurfa.2005.06.067Search in Google Scholar

Qiao Y, Cao G, Chen X. Effects of gas molecules on nanofluidic behaviors. J Am Chem Soc 2007; 129: 2355–2359.10.1021/ja067185fSearch in Google Scholar PubMed

Sahebi M, Azimian AR. Effect of some geometrical characteristics of asymmetric nanochannels on acceleration-driven flow. Microfluid Nanofluidics 2015; 18: 1155–1163.10.1007/s10404-014-1508-6Search in Google Scholar

Sarkar S, Selvam RP. Molecular dynamics simulation of effective thermal conductivity and study of enhanced thermal transport mechanism in nanofluids. J Appl Phys 2007; 102: 074302.10.1063/1.2785009Search in Google Scholar

Sbragaglia, M, Benzi R, Biferale L, Succi S, Toschi F. Surface roughness-hydrophobicity coupling in microchannel and nanochannel flows. Phys Rev Lett 2006; 97: 204503.10.1103/PhysRevLett.97.204503Search in Google Scholar PubMed

Schoch RB, Han J, Renaud P. Transport phenomena in nanofluidics. Rev Modern Phys 2008; 80: 839.10.1103/RevModPhys.80.839Search in Google Scholar

Sisan TB, Lichter S. The end of nanochannels. Microfluid Nanofluidics 2011; 11: 787–791.10.1007/s10404-011-0855-9Search in Google Scholar

Sofos F, Karakasidis T, Liakopoulos A. Transport properties of liquid argon in krypton nanochannels: anisotropy and non-homogeneity introduced by the solid walls. Int J Heat Mass Transf 2009; 52: 735–743.10.1016/j.ijheatmasstransfer.2008.07.022Search in Google Scholar

Sofos F, Karakasidis TE, Liakopoulos A. Effect of wall roughness on shear viscosity and diffusion in nanochannels. Int J Heat Mass Transf 2010; 53: 3839–3846.10.1016/j.ijheatmasstransfer.2010.04.037Search in Google Scholar

Sofos F, Karakasidis TE, Liakopoulos A. Surface wettability effects on flow in rough wall nanochannels. Microfluid Nanofluidics 2012; 12: 25–31.10.1007/s10404-011-0845-ySearch in Google Scholar

Sofos F, Karakasidis TE, Liakopoulos A. Fluid flow at the nanoscale: how fluid properties deviate from the bulk. Nanosci Nanotechnol Lett 2013a; 5: 457–460.10.1166/nnl.2013.1555Search in Google Scholar

Sofos F, Karakasidis TE, Liakopoulos A. How wall properties control diffusion in grooved nanochannels: a molecular dynamics study. Heat Mass Transf 2013b; 49: 1081–1088.10.1007/s00231-013-1152-9Search in Google Scholar

Sofos F, Karakasidis TE, Liakopoulos A. Parameters affecting slip length at the nanoscale. J Comput Theor Nanosci 2013c; 10: 648–650.10.1166/jctn.2013.2749Search in Google Scholar

Sofos F, Karakasidis TE, Giannakopoulos AE, Liakopoulos A. Transport properties and structure of fluids in hydrophobic/hydrophilic nanochannels. 4th Micro and Nano Flows Conference (MNF2014), London, UK, 2014.Search in Google Scholar

Sun C, Lu WQ, Bai B, Liu J. Anomalous enhancement in thermal conductivity of nanofluid induced by solid walls in a nanochannel. Appl Therm Eng 2011; 31: 3799–3805.10.1016/j.applthermaleng.2011.07.021Search in Google Scholar

Sun J, He Y, Tao W, Yin X, Wang H. Roughness effect on flow and thermal boundaries in microchannel/nanochannel flow using molecular dynamics-continuum hybrid simulation. Int J Numer Methods Eng 2012; 89: 2–19.10.1002/nme.3229Search in Google Scholar

Sun J, Wang W, Wang HS. Viscous dissipation effect in nano-confined shear flows: a comparative study between molecular dynamics and multi-scale hybrid simulations. Microfluid Nanofluidics 2015; 18: 103–109.10.1007/s10404-014-1417-8Search in Google Scholar

Taghipoor M, Bertsch A, Renaud P. An improved model for predicting electrical conductance in nanochannels. Phys Chem Chem Phys 2015; 17: 4160–4167.10.1039/C4CP05338ASearch in Google Scholar PubMed

Wang C, Shi Y, Wang J, Pang J, Xia XH. Ultrasensitive protein concentration detection on a micro/nanofluidic enrichment chip using fluorescence quenching. ACS Appl Mater Interfaces 2015; 7: 6835–6841.10.1021/acsami.5b00383Search in Google Scholar PubMed

Werder T, Walther JH, Jaffe RL, Halicioglu T, Noca F, Koumoutsakos P. Molecular dynamics simulation of contact angles of water droplets in carbon nanotubes. Nano Lett 2001; 1: 697–702.10.1021/nl015640uSearch in Google Scholar

Whitby M, Quirke N. Fluid flow in carbon nanotubes and nanopipes. Nat Nanotechnol 2007; 2: 87–94.10.1038/nnano.2006.175Search in Google Scholar PubMed

Xu L, Sedigh MG, Sahimi M, Tsotsis TT. Nonequilibrium molecular dynamics simulation of transport of gas mixtures in nanopores. Phys Rev Lett 1998; 80: 3511.10.1103/PhysRevLett.80.3511Search in Google Scholar

Yang SC. Effects of surface roughness and interface wettability on nanoscale flow in a nanochannel. Microfluid Nanofluidics 2006; 2: 501–511.10.1007/s10404-006-0096-5Search in Google Scholar

Yasuoka H, Imae T, Kaneda M, Suga K. Molecular dynamics simulation for flow characteristics in nanochannels and single walled carbon nanotubes. J Phys Conf Ser 2014; 530: 012048.10.1088/1742-6596/530/1/012048Search in Google Scholar

Yen TH. Molecular dynamics simulation of fluid containing gas in hydrophilic rough wall nanochannels. Microfluid Nanofluidics 2014; 17: 325–339.10.1007/s10404-013-1299-1Search in Google Scholar

Yoshida H, Mizuno H, Kinjo T, Washizu H, Barrat JL. Molecular dynamics simulation of electrokinetic flow of an aqueous electrolyte solution in nanochannels. J Chem Phys 2014; 140: 214701.10.1063/1.4879547Search in Google Scholar PubMed

Zhang Y. Effect of wall surface modification in the combined Couette and Poiseuille flows in a nano channel. Int J Heat Mass Transf 2016a; 100: 672–679.10.1016/j.ijheatmasstransfer.2016.05.010Search in Google Scholar

Zhang Y. Effect of wall surface roughness on mass transfer in a nano channel. Int J Heat Mass Transf 2016b; 100: 295–302.10.1016/j.ijheatmasstransfer.2016.04.097Search in Google Scholar

Zhang W, Li D. Simulation of low speed 3D nanochannel flow. Microfluid Nanofluidics 2007; 3: 417–425.10.1007/s10404-006-0133-4Search in Google Scholar

Zhang C, Lu P, Chen Y. Molecular dynamics simulation of electroosmotic flow in rough nanochannels. Int Commun Heat Mass Transfer 2014; 59: 101–105.10.1016/j.icheatmasstransfer.2014.10.024Search in Google Scholar

Received: 2016-12-02
Accepted: 2017-08-24
Published Online: 2017-09-19
Published in Print: 2018-11-27

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