# Publications

## Journal publications:

[62] Zhang, Yixin, Sprittles, James E. and Lockerby, Duncan A. (2019) *Molecular simulation of thin liquid films : thermal fluctuations and instability.* Physical Review E. (In Press)

[61] Padrino-Inciarte, Juan C., Sprittles, James E. and Lockerby, Duncan A. (2019) *Thermophoresis of a spherical particle : modelling through moment-based, macroscopic transport equations.* Journal of Fluid Mechanics, 862 . pp. 312-347.doi:10.1017/jfm.2018.907

[60] Zhao, Chengxi, Sprittles, James E. and Lockerby, Duncan A. (2019) *Revisiting the Rayleigh-Plateau instability for the nanoscale.* Journal of Fluid Mechanics, 861 . R3. doi:10.1017/jfm.2018.950

[59] Borg, Matthew K., Lockerby, Duncan A., Ritos, Konstantinos and Reese, Jason M. (2018) *Multiscale simulation of water ﬂow through laboratory-scale nanotube membranes.* Journal of Membrane Science, 567 . pp. 115-126.doi:10.1016/j.memsci.2018.08.049

[58] Stephenson, David, Kermode, James R. and Lockerby, Duncan A. (2018) *Accelerating multiscale modelling of fluids with on-the-fly Gaussian process regression.* Microfluidics and Nanofluidics, 22 (12). 139. doi:10.1007/s10404-018-2164-z

[57] John, Benzi, Lockerby, Duncan A., Patronis, Alexander and Emerson, David R. (2018) *Simulation of the head-disk interface gap using a hybrid multi-scale method.* Microfluidics and Nanofluidics, 22 (9). 106. doi:10.1007/s10404-018-2126-5

[56] Frezzotti, Aldo, Gibelli, Livio, Lockerby, Duncan A. and Sprittles, James E. (2018) *Mean-field kinetic theory approach to evaporation of a binary liquid into vacuum.* Physical Review Fluids, 3 (5). 054001 .doi:10.1103/PhysRevFluids.3.054001

[55] Rana, Anirudh Singh, Lockerby, Duncan A. and Sprittles, James E. (2018) *Evaporation-driven vapour micro flows : analytical solutions from moment methods.* Journal of Fluid Mechanics, 841 . pp. 962-988. doi:10.1017/jfm.2018.85

[54] Longshaw, S. M., Borg, M. K., Ramisetti, S. B., Zhang, J., Lockerby, Duncan A., Emerson, D. R. and Reese, J. M. (2018)*mdFoam+ : advanced molecular dynamics in OpenFOAM.* Computer Physics Communications, 224 . pp. 1-21.doi:10.1016/j.cpc.2017.09.029

[53] Claydon, R., Shrestha, A., Rana, A.S., Sprittles, J.E., Lockerby, D.A. (2017) Fundamental solutions to the regularised 13-moment equations: Efficient computation of three-dimensional kinetic effects. Journal of Fluid Mechanics, 833, R4.

[52] Longshaw, S.M., Borg, M.K., Ramisetti, S.B., Zhang, J., Lockerby, D.A., Emerson, D.R., Reese, J.M. (2017) MdFoam+: Advanced molecular dynamics in OpenFOAM. Computer Physics Communications. Article in Press.

[51] A.P. Gaylard, A. Kabanovs, J. Jilesen, K. Kirwan, D.A. Lockerby (2017) Simulation of rear surface contamination for a simple bluff body. Journal of Wind Engineering and Industrial Aerodynamics, 165: 13-22.

[50] Gaylard, A.P., Kirwan, K., Lockerby, D.A. (2017) Surface contamination of cars: A review. Proceedings of the Institution of Mechanical Engineers, Part D: Journal of Automobile Engineering, 231 (9), pp. 1160-1176.

[49] Ramisetti, S.B., Borg, M.K., Lockerby, D.A., Reese, J.M. (2017) Liquid slip over gas nanofilms. Physical Review Fluids, 2 (8), 084003

[48] N.S.J. Elliott, A.D. Lucey, D.A. Lockerby, A.R. Brodbelt (2017) Fluid–structure interactions in a cylindrical layered wave guide with application in the spinal column to syringomyelia. Journal of Fluids and Structures, 70: 464-499.

[47] D. Stephenson & D.A. Lockerby (2016) A generalized optimization principle for asymmetric branching in fluidic networks. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 472(2191), 20160451

[46] D.A. Lockerby & B. Collyer (2016) Fundamental solutions to moment equations for the simulation of microscale gas flows. Journal of Fluid Mechanics, 806: 413-436.

[45] B.S. Collyer, C. Connaughton, D.A. Lockerby (2016) Importance sampling variance reduction for the Fokker–Planck rarefied gas particle method. Journal of Computational Physics, 325: 116-128.

[44] S.Y. Docherty, M.K. Borg, D.A. Lockerby, J.M. Reese (2016) Coupling heterogeneous continuum-particle fields to simulate non-isothermal microscale gas flows. International Journal of Heat and Mass Transfer, 98:712-727.

[43] D. Mattia, B. Corry, D.A. Lockerby, D.R. Emerson, J.M. Reese. (2016) Nanostructured carbon membranes for breakthrough filtration applications: Advancing the science, engineering and design. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 374 (2060), art. no. 20150035.

[42] D. Stephenson, A. Patronis, D.M. Holland, D.A. Lockerby (2015) Generalizing Murray's law: An optimization principle for fluidic networks of arbitrary shape and scale. Journal of Applied Physics, 118 (17), art. no. 174302.

[41] K. Ritos, M.K. Borg, D.A. Lockerby, D.R. Emerson, J.M. Reese (2015) Hybrid molecular-continuum simulations of water flow through carbon nanotube membranes of realistic thickness. Microfluidics and Nanofluidics, 19 (5), pp. 997-1010.

[40] M.K. Borg, D.A. Lockerby, & J.M. Reese (2015) A hybrid molecular-continuum method for unsteady compressible multiscale flows. Journal of Fluid Mechanics, 768: 388-414

[39] D.M. Holland, M.K. Borg, D.A. Lockerby, and J.M. Reese (2015) Enhancing nano-scale computational fluid dynamics with molecular pre-simulations: Unsteady problems and design optimisation. Computers and Fluids, 115:46–53

[38] Alessio Alexiadis, Duncan A. Lockerby, Matthew K. Borg and Jason M. Reese (2015) A particle-continuum hybrid framework for transport phenomena and chemical reactions in multi-component systems at the micro and nano-scale, Journal of Heat Transfer, 137 (9), art. no. 091010.

[37] D.A. Lockerby, A. Patronis, M.K. Borg & J.M. Reese (2015) Asynchronous Coupling of Hybrid Models for Efficient Simulation of Multiscale Systems. Journal of Computational Physics, 284:261-272

[36] D. Stephenson, D.A. Lockerby, M.K. Borg and J.M. Reese (2015) Multiscale simulation of nanofluidic networks of arbitrary complexity. Microfluidics and Nanofluidics, 18(5), 841-858.

[35] D.M. Holland, D.A. Lockerby, M.K. Borg, W.D. Nicholls and J.M. Reese (2015) Molecular dynamics pre-simulations for nanoscale computational fluid dynamics. Microfluidics and Nanofluidics, 18(3), 461-474.

[34] S.Y. Docherty, M.K. Borg, D.A. Lockerby and J.M. Reese (2014) Multiscale simulation of heat transfer in a rarefied gas. Int. J. Heat Fluid Fl., 5, pp 114-125.

[33] A. Patronis and D.A. Lockerby (2014) Multiscale simulation of non-isothermal microchannel gas flows. Journal of Computational Physics, 270, pp 532-543.

[32] M. K. Borg, D. A. Lockerby and Jason M. Reese (2014), The FADE mass-stat: A technique for inserting or deleting particles in molecular dynamics simulations. The Journal of Chemical Physics, 140, 074110.

[31] A. Alexiadis, D. A. Lockerby, Matthew K. Borg and Jason M. Reese (2014) The atomistic-continuum hybrid taxonomy and the hybrid-hybrid approach, International Journal for Numerical Methods in Engineering, 98:534–546.

[30] S.Y. Docherty, W.D. Nicholls, M.K. Borg, D.A. Lockerby, J.M. Reese (2014) Boundary conditions for molecular dynamics simulations of water transport through nanotubes. Proc. Inst. Mech. Eng., Part C: J. Mech. Eng. Sci., 228 (1) pp 186-195.

[29] A. Alexiadis, D.A. Lockerby, M.K. Borg, J.M. Reese (2013). A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows. Computer Methods in Applied Mechanics and Engineering. 264, pp 81-94.

[28] A. Patronis, D.A. Lockerby, M.K. Borg & J.M. Reese (2013) Hybrid continuum–molecular modelling of multiscale internal gas flows. J. Comp. Phys. 255 pp 558–571.

[27] M.K. Borg, D.A. Lockerby & J.M. Reese. (2013) A hybrid multiscale method for incompressible flows in micro/nanofluidic networks. Microfluid Nanofluid. 15 (4) pp 541-557.

[26] M.K. Borg, D.A. Lockerby & J.M. Reese. (2013) Fluid simulations with atomistic resolution: a hybrid multiscale method with field-wise coupling. J. Comp. Phys. 255, pp 149-165.

[25] D.A. Lockerby, C.A. Duque-Daza, M.K. Borg & J.M. Reese (2013) Time-step coupling for hybrid simulations of multiscale flows. J. Comp. Phys. 237, pp 344-365.

[24] N. F. Pearce, P. Denissenko, D. A. Lockerby (2013) An experimental study into the effects of streamwise and spanwise

acceleration in a turbulent boundary layer. Exp. Fluids. 54, 1414.

[23] M.K. Borg, D.A. Lockerby & J.M. Reese (2013) A multiscale method for micro/nano flows of high aspect ratio. J. Comp. Phys. 233, pp 400-413

[22] C.A. Duque-Daza, M.F. Baig, D.A. Lockerby, S.I. Chernyshenko & C. Davies (2012) Modelling turbulent skin-friction control using linearized Navier-Stokes equations. J. Fluid Mech. 702, pp. 403-414.

[21] W.D. Nicholls, M.K. Borg, D.A. Lockerby, J.M. Reese (2012) Water transport through (7,7) carbon nanotubes of different lengths using molecular dynamics. Microfluid Nanofluid. 12, pp. 257-264.

[20] W.D. Nicholls, M.K. Borg, D.A. Lockerby, J.M. Reese (2012) Water transport through carbon nanotubes with defects. Mol. Simulat. 38, pp. 781-785.

[19] M.W. Collins & D.A. Lockerby (2011) Editorial introduction: modelling the mesoscale IMA J. Appl. Math. 76, pp 643-649

[18] C.A. Duque-Daza, D.A. Lockerby & C. Galeano (2011) Numerical Solution of the Falkner-Skan Equation Using Third-Order and High-Order-Compact Finite Difference Schemes. J. Braz. Soc. Mech. Sci. & Eng. 33, pp 381-392

[17] N.S.J. Elliott, D.A. Lockerby & A.R. Brodbelt (2010) “A Lumped-parameter Model of the Cerebrospinal System for Investigating Arterial-driven flow in Posttraumatic Syringomyelia” Med. Eng. Phys. 33, pp. 874-882.

[16] D.A. Lockerby, J.M. Reese & H. Struchtrup (2009) Switching criteria for hybrid rarefied gas flow solvers. Proc. Roy. Soc. A. doi:10.1098/rspa.2008.0497.

[15] N.S.J. Elliott, D.A. Lockerby & A.R. Brodbelt (2009) “The pathogenesis of syringomyelia: a re-evaluation of the elastic-jump hypothesis” J. of Biomech. Eng. 131(4), doi:10.1115/1.3072894.

[14] D.A. Lockerby & J.M. Reese (2008) On the modelling of isothermal gas flows at the micro scale. J. Fluid Mech. 604, pp. 235-261.

[13] D. Hayes-McCoy, X. Jiang & D.A. Lockerby (2008) Analysis of Zero-Net-Mass-Flux Synthetic Jets using DNS. WSEAS Trans. Fluid. Mech, 3(1), 47-55.

[12] D.A. Lockerby, P.W. Carpenter & C. Davies (2007) Is Helmholtz Resonance a Problem for Micro-jet Actuators? Flow Turbul. Combust. 78, 205-222.

[11] J.M Reese, Y. Zheng & D.A. Lockerby (2007) Computing the Near-Wall Region in Gas Micro- and Nanofluidics: Critical Knudsen Layer Phenomena. J. Comput. Theor. Nanoscience. 4(4), 807-813.

[10] L. O’Hare, D.A. Lockerby, J.M. Reese & D.R. Emerson (2007) Near-wall effects in rarefied gas micro-flows: some modern hydrodynamic approaches. Int. J. Heat Fluid Flow, 28(1), 37-43.

[9] R-S. Myong, D.A. Lockerby & J.M. Reese (2006) The effect of gaseous slip on microscale heat transfer: An extended Graetz problem. Int. J. Heat Mass Transfer, 49(15-16), 2502-2513

[8] D.A. Lockerby, J.M. Reese & M.A. Gallis (2005a) The usefulness of higher-order constitutive relations for describing the Knudsen layer. Phys. Fluids 17, 100609.

[7] D.A. Lockerby, P.W. Carpenter & C. Davies (2005) Control of sub-layer streaks using microjet actuators. AIAA J. 43(9) 1878-1887.

[6] D.A. Lockerby, J.M. Reese & M.A. Gallis (2005b) Capturing the Knudsen layer in continuum-fluid models of non-equilibrium gas flows. AIAA J. 43(6) 1391-1393.

[5] D.A. Lockerby, J.M. Reese, D.R. Emerson & R.W. Barber (2004) The velocity boundary condition at solid walls in rarefied gas calculations. Phys. Rev. E. 70 (017304).

[4] D.A. Lockerby & P.W. Carpenter (2004) Modeling and design of microjet actuators. AIAA J. 42(2) 220-227.

[3] J.M. Reese, M.A. Gallis & D.A. Lockerby (2003) New directions in fluid dynamics: non-equilibrium aerodynamic and microsystem flows. Phil. Trans. Roy. Soc. 361 (1813): 2967-2988.

[2] D.A. Lockerby & J.M. Reese (2003) High-resolution Burnett simulations of micro Couette flow and heat transfer. J. Comp. Phys. 188 (2) 333-347.

[1] D.A. Lockerby, P.W. Carpenter & C. Davies (2002) Numerical simulation of the interaction of MEMS actuators and boundary layers. AIAA J. 40(1), 67-73.

## Refereed Conference Papers:

• D.A. LOCKERBY & J.M. Reese 2007 Near-wall scaling of the Navier-Stokes Constitutive Relations for Accurate Micro Gas Flow Simulations. 5th International Conference on Nanochannels, Microchannels and Minichannels, Puebla, 2007

• D. Hayes-McCoy, X. Jiang & D.A. LOCKERBY Direct Computation of Zero-Net-Mass-Flux Synthetic Jets. 5th IASME / WSEAS International Conference on Fluid Mechanics and Aerodynamics, Athens, 2007

• Y. Zheng, J.M. Reese, T.J. Scanlon & D.A. LOCKERBY 2006, Scaled Navier-Stokes-Fourier equations for rarefied gas flow and heat transfer phenomena in micro- and nanosystems. 4th International Conference on Nanochannels, Microchannels and Minichannels, Limerick, 2006

• C. Mares & D.A. LOCKERBY 2006, Developing professional skills through group design projects and participation in student competitions. International Conference on Innovation, Good Practice and Research in Engineering Education, Liverpool, 2006

• J.M. Reese, D.A. LOCKERBY & D.R. Emerson 2005, On hydrodynamic predictions of near-wall effects in rarefied gases: some phenomenological and modelling approaches. ECI International Conference on Heat Transfer and Fluid Flow in Microscale, Castelvecchio Pascoli, 2005

• D.A. LOCKERBY, J.M. Reese & M.A. Gallis 2004, The constitutive relations and boundary conditions for microflow modeling. Transport Phenomena in Micro and Nanodevices, Island of Hawaii 2004.

• D.A. LOCKERBY, J.M. Reese, D.R. Emerson, R.W. Barber 2004, Geometry Curvature Dependence in the Solid-Wall Velocity Boundary Condition for Rarefied Flows. 24th International Symposium on Rarefied Gas Dynamics, Bari, Italy 2004.

• D.A. LOCKERBY, J.M. Reese & M.A. Gallis 2004, A Wall-Function Approach to Capturing the Knudsen Layer in Practical Gas Microfluidic Geometries. 24th International Symposium on Rarefied Gas Dynamics, Bari, Italy 2004.

• C.L. Bailey, R.W. Barber, D.R. Emerson & D.A. LOCKERBY & J.M. Reese, A critical review of the drag force on a sphere in the transition flow regime. 24th International Symposium on Rarefied Gas Dynamics, Bari, Italy 2004.

• C. Davies, P.W. Carpenter, R. Ali & D.A. LOCKERBY 2004, Disturbance Development in Boundary Layers over Compliant Surfaces Laminar-Turbulent Transition, Proc. IUTAM Symp, Bangalore, India 13-17 December 2004. Proceedings published by Springer, pp. 225-230, 2006.

• P.W. Carpenter, R. Ali, C. Davies & D.A. LOCKERBY 2003, A simple computational model for studying the control of near-wall structures in turbulent boundary layers. European Fluid Mechanics Conference, Toulouse 2003.

• K. Kudar, P.W. Carpenter, C. Davies & D..A. LOCKERBY 2003, Numerical simulation of streak-like structures in swept boundary-layer flows and their control. European Fluid Mechanics Conference, Toulouse 2003.

• J.M. Reese & D.A. LOCKERBY 2002, A new design capability for hypersonic flight vehicles and microscale devices? Computer-Based Design: Engineering Design Conference 2002, Shahin TMS (ed). Professional Engineering Publishing, Bury St Edmunds, UK.

• C. Davies, P.W. Carpenter & D.A. LOCKERBY 2001, A novel velocity-vorticity simulation method for boundary-layer disturbances. Bull. American Phys. Soc. 46(6), p. 34.

• P.W. Carpenter, C. Davies & D.A. LOCKERBY 2001, A novel velocity-vorticity method with applications to flow control. ECCOMAS Computational Fluid Dynamics Conference 2001, Swansea, 4-7 Sept., 20 pages on CD (published by IMA).

• C. Davies, P.W. Carpenter & D.A. LOCKERBY 2001, A novel velocity-vorticity method for simulating boundary-layer disturbance evolution and control. Laminar-Turbulent Transition, Proc. IUTAM Symp., Sedona, Arizona, 13-17 September, 1999, (Eds H.F. Fasel and W.S. Saric), Springer, pp. 313-318. (ISBN 3-540-67947-2).

• P.W. Carpenter, D.A. LOCKERBY & C. Davies 2000, Is Helmholtz resonance important for boundary-layer control by micro-jet actuators? 20th International Congr. of Theoretical & Applied Mechanics, Abstract Book (ISSN 0073-5264), Univ. of Illinois at Urbana-Champaign, p. 13

• P.W. Carpenter, D.A. LOCKERBY & C. Davies 2000, Numerical simulation of the interaction of MEMS actuators and boundary layers. AIAA Paper 2000-4330. Invited paper for Special Session on Flow Control, 18th AIAA Applied Aerodynamics Conf.,14-17 August, Denver, USA. In 18th AIAA Applied Aerodynamics Conference, Technical Papers, pp. 596-605

• P.W Carpenter, C. Davies & D.A. LOCKERBY 1998, A novel-velocity-vorticity method for simulating the effects of MEMS actuators on boundary layers. Proc. 3rd. Asian Computational Fluid Dynamics Conference, Bangalore, India, 7-11 December, (Eds. T.S. Prahlad et al.) Vol. 2, pp.44-49.