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 .
Teaching
College of Business, Technology and Engineering
PhDs, Professional Doctorates and Ï㽶ÊÓƵ Masters Programmes
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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
Dossi, E., Earnshaw, J., Ellison, L., Rabello dos Santos, G., Cavaye, H., & Cleaver, D. (2021). . Polymer Chemistry.
Xia, Y., DeBenedictis, A.A., Kim, D.S., Chen, S., Kim, S.-.U., Cleaver, D.J., ... Yang, S. (2019). . Nature Communications, 10 (1), 5104.
Dastan, A., Matsumoto, E.A., Frith, W.J., & Cleaver, D. (2018). . Molecular Physics, 116 (21-22), 2823-2835.
Dastan, A. (2017). . (Doctoral thesis). Supervised by Cleaver, D.
Journal articles
Anquetil-Deck, C., Cleaver, D., & Teixeira, P.I.C. (2024). . Physical review. E, 110 (3-1).
Teixeira, P.I.C., Anquetil-Deck, C., & Cleaver, D. (2021). . Liquid Crystals, 48 (1), 75-87.
Anquetil-Deck, C., Cleaver, D.J., & Teixeira, P.I.C. (2020). . J Phys Chem B.
Schönhöfer, P.W.A., Marechal, M., Cleaver, D.J., & Schröder-Turk, G.E. (2020). . The Journal of Chemical Physics, 153 (3), 034903.
Schönhöfer, P.W.A., Marechal, M., Cleaver, D.J., & Schröder-Turk, G.E. (2020). . The Journal of Chemical Physics, 153 (3), 034904.
Schonhofer, P.W.A., Cleaver, D., & Schroder-Turk, G.E. (2018). . Journal of Physics D: Applied Physics, 51 (46), 464003.
Dastan, A., Frith, W.J., & Cleaver, D. (2017). . The Journal of Physical Chemistry B, 121 (42), 9920-9928.
Schönhöfer, P.W.A., Ellison, L.J., Marechal, M., Cleaver, D.J., & Schröder-Turk, G.E. (2017). . Interface Focus, 7 (4), 20160161.
DeBenedictis, A., Atherton, T.J., Anquetil-Deck, C., Cleaver, D., Emerson, D.B., Wolak, M., & Adler, J.H. (2015). . Physical Review E (PRE), 92 (4), 042501.
Santos-Silva, T., Teixeira, P.I.C., Anquetil-Deck, C., & Cleaver, D. (2014). . Physical Review E, 89 (5), 053316.
Cleaver, D. (2014). SOFTNANO (Rogaška Slatina, Slovenia, 13–16 September 2013). Liquid Crystals Today, 23 (2), 41-43.
Anquetil-Deck, C., Cleaver, D., Bramble, J.P., & Atherton, T.J. (2013). . Physical review E. Statistical, nonlinear and soft matter physics, 88 (1), 012501-1.
Anquetil-Deck, C., Cleaver, D., & Atherton, T.J. (2012). . Physical review E. Statistical, nonlinear and soft matter physics, 86 (4), 041707-1.
Prybytak, P., Frith, W.J., & Cleaver, D. (2012). . Interface Focus, 2 (5), 651-657.
Kimber, R.G.E., Walker, A.B., Schroder-Turk, G.E., & Cleaver, D.J. (2010). . Phys. Chem. Chem. Phys, 12 (4), 844-851.
Yakutovich, M., Care, C., Newton, C.J.P., & Cleaver, D. (2010). . Physical Review E (PRE), 82 (4), 041703.
Anquetil-Deck, C., & Cleaver, D. (2010). . Physical Review E (PRE), 82 (3), 031709.
Cleaver, D. (2010). British Liquid Crystal Society Annual Meeting, Bristol, April 2009. Liquid Crystals Today, 19 (1), 13-16.
Teixeira, P.C.I., Barmes, F., Anquetil-Deck, C., & Cleaver, D.J. (2009). . Physical review E, 79, 011709.
Bramble, J.P., Evans, S.D., Henderson, J.R., Anquetil, C., Cleaver, D.J., & Smith, N.J. (2007). . Liquid Crystals, 34 (9), 1059-1069.
Michel, D.J., & Cleaver, D.J. (2007). . Journal of chemical physics, 126, 034506.
Mottram, N.J., Care, C.M., & Cleaver, D.J. (2006). . Physical Review E, 74 (4).
Ellison, L.J., Michel, D.J., Barmes, F., & Cleaver, D.J. (2006). . Physical review letters, 97, 237801.
Barmes, F., & Cleaver, D.J. (2006). . Chemical physics letters, 425 (1-3), 44-48.
Care, C.M., & Cleaver, D.J. (2005). . Reports on progress in physics, 68, 2665-2700.
Barmes, F., & Cleaver, D.J. (2005). . Physical Review E (PRE), 71 (2), 021705.
Barmes, F., & Cleaver, D.J. (2004). . Physical Review E (PRE), 69 (6).
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). . Journal of chemical physics, 120 (21), 10307-10316.
Wall, G.D., & Cleaver, D.J. (2003). . Molecular Physics, 101 (8), 1105-1112.
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). . Chemical physics letters, 377 (3-4), 311-316.
Barmes, F., Ricci, M., Zannoni, C., & Cleaver, D.J. (2003). . .
Webster, R.E., Mottram, N.J., & Cleaver, D.J. (2003). . Physical review E, 68, 021706.
Withers, I.M., Care, C., Neal, M.P., & Cleaver, D.J. (2002). . Molecular Physics, 100 (12), 1911-1924.
Teixeira, P.I.C., Chrzanowska, A., Wall, G.D., & Cleaver, D.J. (2001). . Molecular Physics, 99 (10), 889-897.
Cleaver, D.J., & Teixeira, P.I.C. (2001). . Chemical Physics Letters, 338 (1), 1-6.
Chrzanowska, A., Teixeira, P.I.C., Ehrentraut, H., & Cleaver, D.J. (2001). . Journal of Physics - Condensed Matter, 13 (21), 4715-4726.
Buxton, G.A., Care, C.M., & Cleaver, D.J. (2001). . Modelling and simulation in materials science and engineering, 9 (6), 485-497.
Mills, S.J., & Cleaver, D.J. (2000). . Molecular Physics, 98 (18), 1379-1389.
Withers, I.M., Care, C.M., & Cleaver, D.J. (2000). . The Journal of Chemical Physics, 113 (12), 5078-5090.
Mills, S.J., Care, C.M., Neal, M.P., Wilson, M.R., Allen, M.P., & Cleaver, D.J. (2000). . Journal of Molecular Liquids, 85 (1-2), 185-195.
Latham, R., & Cleaver, D.J. (2000). . Chemical Physics Letters, 330 (1-2), 7-14.
Mills, S.J., Care, C.M., Neal, M.P., & Cleaver, D.J. (1999). . Molecular crystals and liquid crystals science and technology Section A - Molecular crystals and liquid crystals, 330, 1667-1674.
Mills, S.J., Care, C.M., Neal, M.P., & Cleaver, D.J. (1998). . Physical Review E (PRE), 58 (3), 3284-3294.
Wall, G.D., & Cleaver, D.J. (1997). . Physical Review E (PRE), 56 (4), 4306-4316.
Bemrose, R.A., Care, C.M., Cleaver, D.J., & Neal, M.P. (1997). . Molecular Crystals and Liquid Crystals Science and Technology Section A - Molecular Crystals and Liquid Crystals, 299, 27-32.
Clark, S.J., Adam, C.J., Cleaver, D.J., & Crain, J. (1997). . Liquid Crystals, 22 (4), 477-482.
Bemrose, R.A., Care, C.M., Cleaver, D.J., & Neal, M.P. (1997). . Molecular Physics, 90 (4), 625-635.
BEMROSE, B.R.I.C.H.A.R.D.A., CARE, C.M., & NEAL, D.O.U.G.L.A.S.J.C.L.E.A.V.E.R.A.M.A.U.R.E.E.N.P. (1997). A molecular dynamics study of a bi-disperse liquid crystal mixture using a generalized Gay–Berne potential. Molecular Physics, 90 (4), 625-636.
Cleaver, D.J., Care, C.M., Allen, M.P., & Neal, M.P. (1996). . Physical Review E (PRE), 54 (1), 559-567.
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). . Molecular Physics, 86 (4), 613-&.
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).
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.
Cleaver, D.J., & Allen, M.P. (1993). Computer simulation of liquid crystal films. Molecular Physics, 80 (2), 253-276.
Cleaver, D.J., & Allen, M.P. (1991). Computer simulations of the elastic properties of liquid crystals. Physical review. A, Atomic, molecular, and optical physics, 43 (4), 1918-1931.
Conference papers
Yakutovich, M.V., Newton, C.J.P., & Cleaver, D.J. (2009). . Molecular crystals and liquid crystals, 502, 245-257.
Antypov, D., & Cleaver, D.J. (2004). . Journal of Physics - Condensed Matter, 16 (19), S1887-S1900.
Teixeira, P.I.C., Barmes, F., & Cleaver, D.J. (2004). . Journal of Physics - Condensed Matter, 16 (19), S1969-S1980.
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
Earnshaw, J.K. (2023). . (Doctoral thesis). Supervised by Cleaver, D.
Alzafiri, N.S. (2012). . (Doctoral thesis). Supervised by Cleaver, D., Denman, M., Ghani, S., & AL-Hajeri, M.
Prybytak, P.V. (2012). . (Doctoral thesis). Supervised by Cleaver, D., Care, C., & Spemcer, T.
Daud, H.A. (2012). . (Doctoral thesis). Supervised by Anwar Beg, O., & Li, Q.
Yakutovich, M. (2009). . (Doctoral thesis). Supervised by Cleaver, D., & Care, C.
Anquetil-Deck, C. (2008). . (Doctoral thesis). Supervised by Cleaver, D., & Care, C.
Ellison, L.J. (2008). . (Doctoral thesis). Supervised by Cleaver, D., Care, C., & Barmes, F.
Chami, F. (2006). . (Doctoral thesis). Supervised by Care, C., Smith, R., Cleaver, D., & Halliday, I.
Spencer, T.J. (2005). . (Doctoral thesis). Supervised by Care, C., Cleaver, D., & Halliday, I.
Antypov, D. (2003). . (Doctoral thesis). Supervised by Cleaver, D., & Care, C.
Barmes, F. (2003). . (Doctoral thesis). Supervised by Cleaver, D., Care, C., & Zannoni, C.
Yarmolenko, V. (2003). . (Doctoral thesis). Supervised by Cleaver, D., & Care, C.
Buxton, G.A. (2001). . (Doctoral thesis). Supervised by Care, C., & Cleaver, D.
Good, K. (2001). . (Doctoral thesis). Supervised by Halliday, I., & Cleaver, D.
Webster, R.E. (2001). . (Doctoral thesis). Supervised by Cleaver, D., & Care, C.
Dalby, T. (2000). . (Doctoral thesis). Supervised by Care, C., Cleaver, D., & Haigh, J.
Withers, I.M. (2000). . (Doctoral thesis). Supervised by Cleaver, D., Care, C., & Neal, M.P.
Mills, S. (1999). . (Doctoral thesis).
Bemrose, R.A. (1999). . (Doctoral thesis).
Sauron, A. (1997). . (Doctoral thesis).
Presentations
Palmer, N., Cleaver, D., Chonzi, A., & Thomas, B. (2023). Managing professional relationships as a doctoral researcher. Presented at: Yorkshire Consortium for Equity in Doctoral Education online webinar, Online
Cleaver, D., & Palmer, N. (2017). Recognising and rewarding excellence in doctoral supervision: the SHU Inspirational Ï㽶ÊÓƵ 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:
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)