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Professor Doug Cleaver BSc, PhD, MInstP, CPhys

Director of the Doctoral School and Professor of Materials Modelling


Summary

I joined Sheffield Hallam in 1994, following degrees in Physics from Bristol and postdoctoral work in Chemistry at Southampton. Since then, I have taught and assessed at all levels and have developed a particular interest in PhD supervision. Having supervised over 20 doctorates to completion, I now lead the University's doctoral provision across all disciplines.

About

I have a very active research profile, with over 50 papers and 1000 citations. I was promoted to a Personal Chair in 2009. Also, I was awarded the 2012 Cyril Hilsum Medal, the mid-career award of the British Liquid Crystal Society, as recognition of the original contributions my research has made to that field.

I am currently on the Steering Committee of the British Liquid Crystal Society. I have previously performed similar roles with CCP5, the RSC Stat Mech and Thermodynamics Group, and the IoP Liquids and Complex Fluids Group.

My research is in the field of molecular and mesoscopic modelling, with a particular emphasis on computer simulation of ordered fluids. The majority of my work centres on the use of molecular dynamics, Monte Carlo, dissipative particle dynamics, smooth particle hyrodynamics and lattice Boltzmann simulation techniques to investigate the behaviour of soft matter and freely self-assembling systems. An underlying theme in my work is the use of computer modelling to investigate aspects of systems which are inaccessible to experimental and theoretical study. Another focus is the relationship between molecular interactions and the mesoscopic structures / macroscopic phases to which they lead.

Highlights include studies into confined liquid crystals, spontaneous formation of the gyroid phase by simple particles and hierarchical self-assembly of nanostructures such as chiral fibres and ribbons.

In addition to performing novel research, I have an interest in running Outreach activities for the general public. I have presented to a range of audiences at some major UK science fairs, given public lectures and developed materials for others to use. These include a live computer simulation demonstrator which is free to download from the Soft Matter World website.

Teaching

Business, Technology and Enterprise

PhDs, Professional Doctorates and Research Masters Programmes

Research

Self Assembly of Fibres and Ribbons. In this work, we are using molecular dynamics simulation to investigate the principles by which highly anisotropic nanostructures nucleate and grow. As well as finding structures which exhibit spontaneous twist, this work is novel in that it exposes the importance of interplay between thermodynamic and kinetic effects during the hierarchical self-assembly. Thus, in studying the development of structures via clearly identifiable intermediates, we find ways by which to switch the final endpoint by first understanding the full pathway from monomer units upwards.

Clay Polymer Nano-Composites. In collaboration with Prof Chris Breen and colleagues, we have been using molecular-resolution simulations of clay galleries to investigate detailed structural behaviours that underpin coating treatments used for food packaging applications. Here, we are using simulation to probe fine detail that is inaccessible to experiment and feeding the findings into a broad experimental and industrial network supported by the FP7 NewGenPak consortium.

Simulation of Supramolecular Structures. In nature, numerous temporary soft structures are used to enable necessary processes or to act as scaffolding for slower tissue or bone growth. These structures are usually formed from small but versatile molecules which, in the right environment, are able to make objects that have supramolecular character. Using simulation of simple particles, we have developed a specific expertise in observing the development of soft triply-periodic structures such as the Gyroid.

Liquid Crystals. We have extensive experience of simulating liquid crystalline behaviour at a range of length-scales. At a molecular scale, we have developed a particular expertise in mixture systems and in anchoring at patterned substrates. At a larger length-scale, we have developed novel approaches to liquid crystal simulation using Smooth Particle Hydrodynamics and Lattice Boltzmann methods. Much of this work has been undertaken in close collaboration with leading device designers, leading to models with predictive utility for real-world applications.

I have active international collaborations with, amongst others, Dr Paulo Teixeira (Lisbon), Dr Gerd Schroeder-Turq (Murdoch, Australia), Dr Tim Atherton (Tufts, USA), Dr Sabetta Matsumoto (Harvard, USA) and Dr Matthieu Marechal (Erlangen, Germany).

As well as working with various UK academics, I also support the activities of the Scientific Computing Department at STFC Daresbury in relation to the National Flagship simulation package DL_POLY.

My work has been supported by numerous grants from EPSRC and the EU as well as other government agencies. I have also benefited from significant industrial sponsorship from companies including HP, ICI, Rolls Royce, Unilever and Seiko EPSON.

Publications

Key Publications

Kimber, R.G.E., Walker, A.B., Schroder-Turk, G.E., & Cleaver, D.J. (2010). Bicontinuous minimal surface nanostructures for polymer blend solar cells. Phys. Chem. Chem. Phys, 12 (4), 844-851. http://doi.org/10.1039/b916340a

Care, C.M., & Cleaver, D.J. (2005). Computer simulation of liquid crystals. Reports on progress in physics, 68, 2665-2700. http://doi.org/10.1088/0034-4885/68/11/R04

Dastan, A., Matsumoto, E.A., Frith, W.J., & Cleaver, D. (2018). Self-assembly of twisted, multi-sheet aggregates. Molecular Physics, 116 (21-22), 2823-2835. http://doi.org/10.1080/00268976.2018.1492744

Dastan, A. (2017). Free self-assembly of spontaneously chiral, supramolecular structures. (Doctoral thesis). Supervised by Cleaver, D. http://doi.org/10.7190/shu-thesis-00044

Xia, Y., DeBenedictis, A.A., Kim, D.S., Chen, S., Kim, S.-.U., Cleaver, D.J., ... Yang, S. (2019). Programming emergent symmetries with saddle-splay elasticity. Nature Communications, 10 (1), 5104. http://doi.org/10.1038/s41467-019-13012-9

Dossi, E., Earnshaw, J., Ellison, L., Rabello dos Santos, G., Cavaye, H., & Cleaver, D. (2021). Understanding and controlling the glass transition of HTPB oligomers. Polymer Chemistry. http://doi.org/10.1039/d1py00233c

Journal articles

Teixeira, P.I.C., Anquetil-Deck, C., & Cleaver, D. (2021). Ordering of oblate hard particles between symmetric penetrable walls. Liquid Crystals, 48 (1), 75-87. http://doi.org/10.1080/02678292.2020.1765424

Anquetil-Deck, C., Cleaver, D.J., & Teixeira, P.I.C. (2020). Ordering of Oblate Hard Particles between Hybrid Penetrable Walls. J Phys Chem B. http://doi.org/10.1021/acs.jpcb.0c05027

Schönhöfer, P.W.A., Marechal, M., Cleaver, D.J., & Schröder-Turk, G.E. (2020). Self-assembly and entropic effects in pear-shaped colloid systems. I. Shape sensitivity of bilayer phases in colloidal pear-shaped particle systems. The Journal of Chemical Physics, 153 (3), 034903. http://doi.org/10.1063/5.0007286

Schönhöfer, P.W.A., Marechal, M., Cleaver, D.J., & Schröder-Turk, G.E. (2020). Self-assembly and entropic effects in pear-shaped colloid systems. II. Depletion attraction of pear-shaped particles in a hard-sphere solvent. The Journal of Chemical Physics, 153 (3), 034904. http://doi.org/10.1063/5.0007287

Schonhofer, P.W.A., Cleaver, D., & Schroder-Turk, G.E. (2018). Double diamond phase in pear-shaped nanoparticle systems with hard sphere solvent. Journal of Physics D: Applied Physics, 51 (46), 464003. http://doi.org/10.1088/1361-6463/aae229

Dastan, A., Frith, W.J., & Cleaver, D. (2017). Thermal hysteresis and seeding of twisted fibers formed by achiral discotic particles. The Journal of Physical Chemistry B, 121 (42), 9920-9928. http://doi.org/10.1021/acs.jpcb.7b05316

Schönhöfer, P.W.A., Ellison, L.J., Marechal, M., Cleaver, D.J., & Schröder-Turk, G.E. (2017). Purely entropic self-assembly of the bicontinuous Ia3̅d gyroid phase in equilibrium hard-pear systems. Interface Focus, 7 (4), 20160161. http://doi.org/10.1098/rsfs.2016.0161

DeBenedictis, A., Atherton, T.J., Anquetil-Deck, C., Cleaver, D., Emerson, D.B., Wolak, M., & Adler, J.H. (2015). Competition of lattice and basis for alignment of nematic liquid crystals. Physical Review E (PRE), 92 (4), 042501. http://doi.org/10.1103/PhysRevE.92.042501

Santos-Silva, T., Teixeira, P.I.C., Anquetil-Deck, C., & Cleaver, D. (2014). Neural-network approach to modeling liquid crystals in complex confinement. Physical Review E, 89 (5), 053316. http://doi.org/10.1103/PhysRevE.89.053316

Cleaver, D. (2014). SOFTNANO (Rogaška Slatina, Slovenia, 13-16 September 2013). Liquid Crystals Today, 23 (2), 41-43. http://doi.org/10.1080/1358314X.2014.898877

Anquetil-Deck, C., Cleaver, D., Bramble, J.P., & Atherton, T.J. (2013). Independent control of polar and azimuthal anchoring. Physical review E. Statistical, nonlinear and soft matter physics, 88 (1), 012501-1. http://doi.org/10.1103/PhysRevE.88.012501

Anquetil-Deck, C., Cleaver, D., & Atherton, T.J. (2012). Competing alignments of nematic liquid crystals on square-patterned substrates. Physical review E. Statistical, nonlinear and soft matter physics, 86 (4), 041707-1. http://doi.org/10.1103/PhysRevE.86.041707

Prybytak, P., Frith, W.J., & Cleaver, D. (2012). Hierarchical self-assembly of chiral fibres from achiral particles. Interface Focus, 2 (5), 651-657. http://doi.org/10.1098/rsfs.2011.0104

Yakutovich, M., Care, C., Newton, C.J.P., & Cleaver, D. (2010). Mesh-free modelling of liquid crystals using modified smoothed particle hydrodynamics. Physical Review E (PRE), 82 (4), 041703. http://doi.org/10.1103/PhysRevE.82.041703

Anquetil-Deck, C., & Cleaver, D. (2010). Nematic liquid-crystal alignment on stripe-patterned substrates. Physical Review E (PRE), 82 (3), 031709. http://doi.org/10.1103/PhysRevE.82.031709

Cleaver, D. (2010). British liquid crystal society annual meeting, bristol, april 2009. Liquid Crystals Today, 19 (1), 13-16. http://doi.org/10.1080/1358314X.2010.491257

Teixeira, P.C.I., Barmes, F., Anquetil-Deck, C., & Cleaver, D.J. (2009). Simulation and theory of hybrid aligned liquid crystal films. Physical review E, 79, 011709. http://doi.org/10.1103/PhysRevE.79.011709

Bramble, J.P., Evans, S.D., Henderson, J.R., Anquetil, C., Cleaver, D.J., & Smith, N.J. (2007). Nematic liquid crystal alignment on chemical patterns. Liquid Crystals, 34 (9), 1059-1069. http://doi.org/10.1080/02678290701614665

Michel, D.J., & Cleaver, D.J. (2007). Coarse-grained simulation of amphiphilic self-assembly. Journal of chemical physics, 126, 034506. http://doi.org/10.1063/1.2423020

Mottram, N.J., Care, C.M., & Cleaver, D.J. (2006). Control of the nematic-isotropic phase transition by an electric field. Physical Review E, 74 (4). http://doi.org/10.1103/PhysRevE.74.041703

Ellison, L.J., Michel, D.J., Barmes, F., & Cleaver, D.J. (2006). Entropy-driven formation of the gyroid cubic phase. Physical review letters, 97, 237801. http://doi.org/10.1103/PhysRevLett.97.237801

Barmes, F., & Cleaver, D.J. (2006). Computer simulation of bistable switching in a nematic device containing pear-shaped particles. Chemical physics letters, 425 (1-3), 44-48. http://doi.org/10.1016/j.cplett.2006.05.016

Barmes, F., & Cleaver, D.J. (2005). Using particle shape to induce tilted and bistable liquid crystal anchoring. Physical Review E (PRE), 71 (2), 021705. http://doi.org/10.1103/PhysRevE.71.021705

Barmes, F., & Cleaver, D.J. (2004). Computer simulation of a liquid-crystal anchoring transition. Physical Review E (PRE), 69 (6). http://doi.org/10.1103/PhysRevE.69.061705

Cleaver, D., & Ziherl, P. (2004). Special issue containing the proceedings of an ESF PESC exploratory workshop on liquid crystal colloid dispersions. JOURNAL OF PHYSICS-CONDENSED MATTER, 16 (19).

Antypov, D., & Cleaver, D.J. (2004). The role of attractive interactions in rod-sphere mixtures. Journal of chemical physics, 120 (21), 10307-10316. http://doi.org/10.1063/1.1718181

Wall, G.D., & Cleaver, D.J. (2003). Computer simulations of adsorbed liquid crystal films. Molecular Physics, 101 (8), 1105-1112. http://doi.org/10.1080/0026897031000068514

Webster, R.E., Mottram, N.J., & Cleaver, D.J. (2003). Molecular simulation of chevrons in confined smectic liquid crystals. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, 68 (2 1).

Antypov, D., & Cleaver, D.J. (2003). Orientational and phase-coexistence behaviour of hard rod-sphere mixtures. Chemical physics letters, 377 (3-4), 311-316. http://doi.org/10.1016/S0009-2614(03)01157-6

Barmes, F., Ricci, M., Zannoni, C., & Cleaver, D.J. (2003). Computer simulations of hard pear-shaped particles. . http://doi.org/10.1103/PhysRevE.68.021708

Webster, R.E., Mottram, N.J., & Cleaver, D.J. (2003). Molecular simulation of chevrons in confined smectic liquid crystals. Physical review E, 68, 021706. http://doi.org/10.1103/PhysRevE.68.021706

Withers, I.M., Care, C., Neal, M.P., & Cleaver, D.J. (2002). The effects of molecular shape and quadrupole moment on tilted smectic phase formation. Molecular Physics, 100 (12), 1911-1924. http://doi.org/10.1080/00268970210129274

Teixeira, P.I.C., Chrzanowska, A., Wall, G.D., & Cleaver, D.J. (2001). Density functional theory of a Gay-Berne film between aligning walls. Molecular Physics, 99 (10), 889-897. http://doi.org/10.1080/00268970010017027

Cleaver, D.J., & Teixeira, P.I.C. (2001). Discontinuous structural transition in a thin hybrid liquid crystal film. Chemical Physics Letters, 338 (1), 1-6. http://doi.org/10.1016/S0009-2614(01)00232-9

Chrzanowska, A., Teixeira, P.I.C., Ehrentraut, H., & Cleaver, D.J. (2001). Ordering of hard particles between hard walls. Journal of Physics - Condensed Matter, 13 (21), 4715-4726. http://doi.org/10.1088/0953-8984/13/21/306

Buxton, G.A., Care, C.M., & Cleaver, D.J. (2001). A lattice spring model of heterogeneous materials with plasticity. Modelling and simulation in materials science and engineering, 9 (6), 485-497. http://doi.org/10.1088/0965-0393/9/6/302

Mills, S.J., & Cleaver, D.J. (2000). Gibbs ensemble simulation of nematic-isotropic coexistence in a liquid crystal mixture. Molecular Physics, 98 (18), 1379-1389. http://doi.org/10.1080/002689700417501

Withers, I.M., Care, C.M., & Cleaver, D.J. (2000). A computer simulation study of tilted smectic mesophases. The Journal of Chemical Physics, 113 (12), 5078-5090. http://doi.org/10.1063/1.1289240

Mills, S.J., Care, C.M., Neal, M.P., Wilson, M.R., Allen, M.P., & Cleaver, D.J. (2000). Formation of a nematic monodomain in a model liquid crystal film. Journal of Molecular Liquids, 85 (1-2), 185-195. http://doi.org/10.1016/S0167-7322(99)00176-2

Latham, R., & Cleaver, D.J. (2000). Substrate-induced demixing in a confined liquid crystal film. Chemical Physics Letters, 330 (1-2), 7-14. http://doi.org/10.1016/S0009-2614(00)01085-X

Mills, S.J., Care, C.M., Neal, M.P., & Cleaver, D.J. (1999). Computer simulation of fractionation in bidisperse liquid crystals. Molecular crystals and liquid crystals science and technology Section A - Molecular crystals and liquid crystals, 330, 1667-1674. http://doi.org/10.1080/10587259908025618

Mills, S.J., Care, C.M., Neal, M.P., & Cleaver, D.J. (1998). Computer simulation of an unconfined liquid crystal film. Physical Review E (PRE), 58 (3), 3284-3294. http://doi.org/10.1103/PhysRevE.58.3284

Wall, G.D., & Cleaver, D.J. (1997). Computer simulation studies of confined liquid-crystal films. Physical Review E (PRE), 56 (4), 4306-4316. http://doi.org/10.1103/PhysRevE.56.4306

Bemrose, R.A., Care, C.M., Cleaver, D.J., & Neal, M.P. (1997). Computer simulation of bi-disperse liquid crystals: The effect of concentration on phase behaviour and structural properties. Molecular Crystals and Liquid Crystals Science and Technology Section A - Molecular Crystals and Liquid Crystals, 299, 27-32. http://doi.org/10.1080/10587259708041969

Clark, S.J., Adam, C.J., Cleaver, D.J., & Crain, J. (1997). Conformational energy landscapes of liquid crystal molecules. Liquid Crystals, 22 (4), 477-482. http://doi.org/10.1080/026782997209207

Bemrose, R.A., Care, C.M., Cleaver, D.J., & Neal, M.P. (1997). A molecular dynamics study of a bi-disperse liquid crystal mixture using a generalized Gay-Berne potential. Molecular Physics, 90 (4), 625-635. http://doi.org/10.1080/00268979709482645

Bemrose, R.A., Care, C.M., Cleaver, D.J., & Neal, M.P. (1997). A molecular dynamics study of a bi-disperse liquid crystal mixture using a generalized Gay-Berne potential. MOLECULAR PHYSICS, 90 (4), 625-635. http://doi.org/10.1080/002689797172345

Cleaver, D.J., Care, C.M., Allen, M.P., & Neal, M.P. (1996). Extension and generalization of the Gay-Berne potential. Physical Review E (PRE), 54 (1), 559-567. http://doi.org/10.1103/PhysRevE.54.559

Cleaver, D., & Velasco, S. (1996). Diatomic molecules in dense non-polar solvents - Preface. JOURNAL OF MOLECULAR LIQUIDS, 70 (2-3), R5.

Cleaver, D.J., Callaway, M.J., Forester, T., Smith, W., & Tildesley, D.J. (1995). Computer modeling of the 4-N-ALKYL-4'-cyanobiphenyls adsorbed on graphite - energy minimizations and molecular-dynamics of periodic-systems. Molecular Physics, 86 (4), 613-&. http://doi.org/10.1080/00268979500102231

Cleaver, B., Cleaver, D.J., Littlewood, L., & Demott, D.S. (1995). Reversible and irreversible heat effects in ZEBRA cells. Journal of Applied Electrochemistry, 25 (12), 1128-1132. http://doi.org/10.1007/BF00242540

Cleaver, D.J., & Tildesley, D.J. (1994). Computer modelling of the structure of 4-n-octyl-4’-cyanobiphenyl adsorbed on graphite. Molecular Physics, 81 (4), 781-799. http://doi.org/10.1080/00268979400100521

Cleaver, D.J., & Allen, M.P. (1993). Computer simulation of liquid crystal films. Molecular Physics, 80 (2), 253-276. http://doi.org/10.1080/00268979300102251

Cleaver, D.J., & Allen, M.P. (1991). Computer simulations of the elastic properties of liquid crystals. Physical Review A, 43 (4), 1918-1931. http://doi.org/10.1103/PhysRevA.43.1918

Conference papers

Yakutovich, M.V., Newton, C.J.P., & Cleaver, D.J. (2009). Mesh-free simulation of complex LCD geometries. Molecular crystals and liquid crystals, 502, 245-257. http://doi.org/10.1080/15421400902854422

Antypov, D., & Cleaver, D.J. (2004). The effect of spherical additives on a liquid crystal colloid. Journal of Physics - Condensed Matter, 16 (19), S1887-S1900. http://doi.org/10.1088/0953-8984/16/19/002

Teixeira, P.I.C., Barmes, F., & Cleaver, D.J. (2004). Symmetric alignment of the nematic matrix between close penetrable colloidal particles. Journal of Physics - Condensed Matter, 16 (19), S1969-S1980. http://doi.org/10.1088/0953-8984/16/19/009

Cleaver, D., & Ziherl, P. (2004). Preface: Special issue containing the proceedings of an ESF PESC exploratory workshop on liquid crystal colloid dispersions. Journal of Physics Condensed Matter, 16 (19).

Bemrose, R., Care, C.M., Cleaver, D.J., & Neal, M.P. (1995). Simulating mixtures of liquid crystals. IEE Colloquium (Digest), (160).

Theses / Dissertations

Alzafiri, N.S. (2012). The effectiveness of antiscalants when used on multi-stage flash distillers. (Doctoral thesis). Supervised by Cleaver, D., Denman, M., Ghani, S., & AL-Hajeri, M.

Prybytak, P.V. (2012). Coarse-grained computer simulation of fibre self-assembly. (Doctoral thesis). Supervised by Cleaver, D., Care, C., & Spemcer, T.

Daud, H.A. (2012). Numerical and experimental study of flow in a gas turbine chamber. (Doctoral thesis). Supervised by Anwar Beg, O., & Li, Q.

Yakutovich, M. (2009). Mesh-free methods for liquid crystal simulation. (Doctoral thesis). Supervised by Cleaver, D., & Care, C.

Anquetil-Deck, C. (2008). Liquid crystal films confined between patterned substrates. (Doctoral thesis). Supervised by Cleaver, D., & Care, C.

Ellison, L.J. (2008). Computer simulations of tapered particles. (Doctoral thesis). Supervised by Cleaver, D., Care, C., & Barmes, F.

Chami, F. (2006). Molecular dynamics simulations of the bombardment of iron by chromium ions. (Doctoral thesis). Supervised by Care, C., Smith, R., Cleaver, D., & Halliday, I.

Spencer, T.J. (2005). Lattice Boltzmann method for Q-tensor nemato-dynamics in liquid crystal display devices. (Doctoral thesis). Supervised by Care, C., Cleaver, D., & Halliday, I.

Antypov, D. (2003). Computer simulation of rod-sphere mixtures. (Doctoral thesis). Supervised by Cleaver, D., & Care, C.

Barmes, F. (2003). Computer simulation of confined and flexoelectric liquid crystalline systems. (Doctoral thesis). Supervised by Cleaver, D., Care, C., & Zannoni, C.

Yarmolenko, V. (2003). Lattice modelling of liquid crystal mixtures. (Doctoral thesis). Supervised by Cleaver, D., & Care, C.

Buxton, G.A. (2001). Computer modelling of plastic deformation and fracture in heterogeneous systems. (Doctoral thesis). Supervised by Care, C., & Cleaver, D.

Good, K. (2001). Mesoscopic lattice Boltzmann nemato-dynamics. (Doctoral thesis). Supervised by Halliday, I., & Cleaver, D.

Webster, R.E. (2001). Computer simulation of confined liquid crystal dynamics. (Doctoral thesis). Supervised by Cleaver, D., & Care, C.

Dalby, T. (2000). Computer simulation of micelle self-assembly. (Doctoral thesis). Supervised by Care, C., Cleaver, D., & Haigh, J.

Withers, I.M. (2000). A computer simulation study of tilted smetic mesophases. (Doctoral thesis). Supervised by Cleaver, D., Care, C., & Neal, M.P.

Mills, S. (1999). A computer simulation study of liquid crystal phase coexistence. (Doctoral thesis).

Bemrose, R.A. (1999). A molecular dynamics study of liquid crystal mixtures. (Doctoral thesis).

Sauron, A. (1997). Computer modelling of crack growth in rubber-toughened polymers. (Doctoral thesis).

Presentations

Cleaver, D., & Palmer, N. (2017). Recognising and rewarding excellence in doctoral supervision: the SHU Inspirational Research Supervisor award scheme. Presented at: UKCGE Annual Conference, Universidade do Porto, Portugal, 2017

Other publications

Cleaver, D., & Palmer, N. (2017). Recognising and rewarding excellence in doctoral supervision: Superdupervisor Awards - how, why and to what end? UKCGE: http://www.ukcge.ac.uk/article/sheffield-hallam-rewarding-excellence-supervision-377.aspx

Other activities

I have been external examiner for over 20 PhDs and MPhils in the UK (including Bath, Bristol, Edinburgh, Leeds, Manchester, Southampton, Strathclyde, Warwick) and Internationally (India, Malaysia)

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