Leeds Centre for Crystallization

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Publications

The centre carries out a wide range of work on crystallization. Examples of recent publications describing this activity are provided below.

R. Cabriolu and S. Auer, “Amyloid fibrillation kinetics: Insight from atomistic nucleation theory” J. Mol. Biol., (2011), 411, 275.

R. Cabriolu, D. Kashchiev, and S. Auer, “Size distribution of amyloid nanofibrils” Biophys. J., (2011), 101, 2232.

Shi Z., Bonneville S., Krom M. D., Carslaw K. S., Jickells T. D., Baker A.R., Benning L. G., “ Iron dissolution kinetics of mineral dust at low pH during simulated atmospheric processing”, Atmos Chem Phys, (2011), 11, 995-1007.

Moisescu, C; Bonneville, S; Staniland, S; Ardelean, I; Benning, L. G., “ Iron uptake kinetics and magnetosome formation by Magnetospirillum gryphiswaldense as function of pH, temperature and dissolved iron availability” Geomicrobiology J. (2011), 27, 590-600.

J.D. Rodriguez-Blanco, P. Bots, T. Roncal-Herrero, S. Shaw, L.G. Benning “The role of pH and Mg on the stability and crystallization of amorphous calcium carbonate” J. Alloys Compounds, (2012),  doi:10.1016/j.jallcom.2011.11.057.

J.D. Rodriguez-Blanco , S. Shaw, , L.G. Benning, “The kinetics and mechanisms of amorphous calcium carbonate (ACC) crystallization to calcite, via vaterite” Nanoscale (2011), 3, 265-271.

Falola, A., Borissova, A., “CrystSim: A software environment for modelling industrial batch cooling crystallization”, Computers and Chemical Engineering (2010), doi:10.1016/j.compchemeng.2011.10.008

Borissova, A., Goltz, G.E., Kavanagh, J., Wilkins, T. Reverse Engineering the Kidney - Modelling Calcium Oxalate Monohydrate Crystallization in the Nephron, Medical & Biological Engineering & Computing, 2010, 48, 649-659.

Kashchiev, D., Borissova, A., Hammond, R.B., Roberts, K.R. “Dependence of the Critical Undercooling for Crystallization on the Cooling Rate”, J. Phys.  Chem. B, (2010), 114, 5441–5446.

Kashchiev, D., Borissova, A., Hammond, R.B., Roberts, K.R. “Effect of cooling rate on the critical undercooling for crystallisation”, J. Cryst. Growth, (2010), 312, 698-70.

Borissova, A. General systems modeling of multi-phase batch crystallization from solution, Chem. Eng. Process., (2009), 48, 268-278.

N. Singh, G. J. S. Jenkins, B. C. Nelson, B. J. Marquis, T. G. G.  Maffeis, A. P. Brown, P. M. Williams, C. J. Wright, S. H. Doak, “The role of iron redox state in the genotoxicity of ultrafine superparamagnetic iron oxide nanoparticles” Biomaterials (2012), 33 163-170.

Hondow N.S., Chou Y.H., Sader K., Brydson R., Douthwaite R.E., “Semiconductor-Metal Composites: The Role of Ion Migration and Alloy Formation on the Stability of Core Shell Cocatalysts for Photoinduced Water Splitting” J Phys Chem C (2010), 114(51): 22758-22762.

Pan Y. H., Sader K., Powell J. J., Bleloch A., Gass M., Trinick J., Warley A., Li A., Brydson R., Brown A., “3D morphology of the human hepatic ferritin mineral core: new evidence for a subunit structure revealed by single particle analysis of HAADF-STEM images” J Struct Biol (2009), 166(1):22-31.

Bonneville S, Smits M. M., Brown A., Harrington J., Leake J. R., Brydson R., Benning L. G., “Plant-driven fungal weathering: Early stages of mineral alteration at the nanometer scale”, Geology (2009), 37(7):615-618.

Li X, Westwood A, Brown A, Brydson R, Rand B, “A convenient, general synthesis of carbide nanofibres via templated reactions on carbon nanotubes in molten salt media”, Carbon (2009), 47(1), 201-208.

C. J. Stephens, S. F. Ladden, F. C. Meldrum and H. K. Christenson, “Amorphous Calcium Carbonate is Stabilised in Confinement” Adv. Func. Mater. (2010), 20, 2108-2115.
 
C. J. Stephens, Y.-Y. Kim, S. D. Evans, F. C. Meldrum and H. K. Christenson, “Early Stages of Crystallisation of Calcium Carbonate Revealed in Picolitre Droplets” J. Am. Chem. Soc. 133, 5210-5213 (2011).

C. A. Tovee, C. A. Kilner, J.A. Thomas and M. A. Halcrow “Co-crystallising two functional complex molecules in a terpyridine embrace lattice, CrystEngCom, (2009), 11, 2069–2077.

T. D. Roberts, F. Tuna, T. L. Malkin, C. A. Kilner and M. A. Halcrow “An iron(II) complex exhibiting five anhydrous phases, two of which interconvert by spin-crossover with wide hysteresis”, Chem. Sci., In Press (doi: 10.1039/c1sc00584g).

Sheikh, AY; Rahim, SA; Hammond, RB; Roberts, KJ “Scalable solution cocrystallization: case of carbamazepine-nicotinamide I.” CrystEngComm, (2009), 11, 501-509.

T. Jacobs and M. J. Hardie, “Construction of polymeric metal-organic frameworks: versatile behavior of a ligand containing mono- and bidentate coordination sites”, Chem. Eur. J., (2012), DOI:10.1002/chem.201101998.

M. A. Little, M. A. Halcrow, L. P. Harding, M. J. Hardie, “Ag(I) Organometallic Coordination Polymers and Capsule with Tris-Allyl Cyclotriveratrylene Derivatives”, Inorg. Chem., 2010, 49, 9486-9496.

Ndlovu H., Ashcroft A. E., Radford S. E. & Harris S. A. “Effect of sequence variation on the mechanical response of amyloid fibrils probed by molecular dynamics simulation” Biophys. J. In press.

Valette N., Harris S. A., Radford S. E. & Warriner S. “Phosphorylation as a tool to modulate aggregation propensity and to predict fibril architecture. Chem Bio Chem. In press.

Berryman J. T., Radford S. E. & Harris S. A. “A systematic examination of polymorphism in amyloid fibrils by molecular dynamics simulation” Biophys. J. (2011), 100, 2234-2242.

Berryman J. T., Radford S. E & Harris S. A. “Thermodynamic description of polymorphism in Q- and N-rich peptide aggregates revealed by atomistic simulation” Biophys. J. (2009), 97, 1-11.

Newby P. J.; El-Gendy R.; Kirkham J.; et al. “Ag-doped 45S5 Bioglass (R)-based bone scaffolds by molten salt ion exchange: processing and characterisation”, J. Mater Sci – Mater in Med. (2011), 22(3), 557-569.

D. J. Billingsley, J. Kirkham, W. A. Bonass, “Atomic force microscopy of DNA at high humidity: irreversible conformational switching of supercoiled molecules”, Phys. Chem. Chem. Phys. (2010), 12(44), 14727-14734.

Lloyd, G.E., Butler, R.W.H., Casey, M., Tatham, D.J. and D. Mainprice, “Constraints on the seismic properties of the middle and lower continental crust” in Prior, D.J., Rutter, E.H & Tatham, D.J. (eds), Deformation Mechanisms, Rheology and Tectonics: Microstructures, Mechanics and Anisotropy, Geological Society, London, Special Publication (2011), 360, 7-32.

Morales, L.F.G., Mainprice, D., Lloyd, G.E. and Law, R.D. “Crystal fabric development and slip systems in a quartz mylonite: an approach via transmission electron microscopy and viscoplastic self-consistent modelling”, in, Prior, D.J., Rutter, E.H & Tatham, D.J. (eds), Deformation Mechanisms, Rheology and Tectonics: Microstructures, Mechanics and Anisotropy, Geological Society, London, Special Publication (2011), 360, 151-174.

Wang Y-W, Kim Y-Y, Christenson H. K., Meldrum F. C. Chem. Commun. “New Precipitation Pathway for Calcium Sulfate Dihydrate (Gypsum) via Amorphous and Hemihydrate Intermediates” (2012), 48(4), 504-506.

Kim Y-Y, Ganesan K., Yang P., Kulak A.N., Borukhin S., Pechook S., Ribeiro L., Kröger R., Eichhorn S.J., Armes S.P., Pokroy B., Meldrum F.C, Nat. Mater. “Artificial Biominerals – Incorporation of Copolymer Micelles in Calcite Single Crystals” (2011), 10, 890-896.

Cantaert B., Kim Y-Y., Ludwig H., Nudelman F., Sommerdijk  N. A. J. M., Meldrum F. C. “Think Positive: Phase Separation Enables a Positively Charged Additive to Induce Dramatic Changes in Calcium Carbonate Morphology” Adv. Func. Mater. (2012), 22(5), 907-915.

Tipparaju, SK; Muench, SP; Mui, EJ; Ruzheinikov, SN; Lu, JZ; Hutson, SL; Kirisits, MJ; Prigge, ST; Roberts, CW; Henriquez, FL; Kozikowski, AP; Rice, DW; McLeod, RL “Identification and Development of Novel Inhibitors of Toxoplasma gondii Enoyl Reductase” J. Med. Chem. (2010), 53, 6287-6300.

Muench, SP; Prigge, ST; McLeod, R; Rafferty, JB; Kirisits, MJ; Roberts, CW; Mui, EJ; Rice, DW, “Studies of Toxoplasma gondii and Plasmodium falciparum enoyl acyl carrier protein reductase and implications for the development of antiparasitic agents”, Acta Crystal. D, (2007), 63, 328-338.

Whitlock B, Muller F.L. “An alternative method to isolate pharmaceutical intermediates. Organic Process Research & Development”, (2011), 15, 84–90.

Muller F.L. Fielding M., Black S.N. “A Practical Approach for Using Solubility to Design Cooling Crystallisations. Organic Process Research & Development”, (2009), 13, 1315–1321.

Muller F.L. “On the rheological behaviour of Batch crystallisations”, Chem. Eng. Res. Des. (2009), 87, 627-632.

Malkin, T.L., Murray, B.J., Brukhno, A.V., Anwar, J., Salzmann, C.G., “Structure of ice crystallised from supercooled water”, Proc. Nat. Acad. Sci USA, (2012), In Press.

Murray, B.J., T.W. Wilson, S. Dobbie, Z. Cui, S.M.R.K. Al-Jumur, O. Möhler, M. Schnaiter, R. Wagner, S. Benz, M. Niemand, H. Saathoff, V. Ebert, S. Wagner and B. Kärcher, “Heterogeneous nucleation of ice particles on glassy aerosols under cirrus conditions”, Nature Geoscience, (2010), 3, 233 – 237.

Gnanavelu, A; Kapur, N; Neville, A; Flores, JF; Ghorbani, N “A numerical investigation of a geometry independent integrated method to predict erosion rates in slurry erosion”, Wear, (2011) 271, 712-719.

Mavredaki, E; Neville, A; Sorbie, K “Assessment of barium sulphate formation and inhibition at surfaces with synchrotron X-ray diffraction (SXRD)”, Applied Surface Science, (2011), 257, 4264-4271.

"Kinetic Monte Carlo flow-induced nucleation in polymer melts", R. S. Graham and P. D. Olmsted, Faraday Discussions 144 (2010) 71-92. http://dx.doi.org/10.1039/b901606f

"Simulation studies of Stratum Corneum lipid mixtures", C. Das, P. D. Olmsted, and M. G. Noro, Biophysical Journal 97 (2009) 1941-1951. http://dx.doi.org/10.1016/j.bpj.2009.06.054

"Coarse-grained simulations of flow-induced nucleation in semi-crystalline polymers", R. S. Graham and P. D. Olmsted, Physical Review Letters 103 (2009) 115702. http://dx.doi.org/10.1103/PhysRevLett. 103.115702

"Spinodal-assisted Crystallization in Polymer Melts", P. D. Olmsted, W. C. K. Poon, T. C. B. McLeish, N. Terrill, and A. J. Ryan, Physical Review Letters 81 (1998) 373-376. http://dx.doi.org/10.1103/ PhysRevLett.81.373

Peacock, C. L. “Physiochemical controls on the crystal-chemistry of Ni in birnessite: Genetic implications for ferromanganese precipitates” Geochim. Cosmochim Acta (2009), 73, 3568-3578.

Sherman, D. M., Peacock, C. L. and Hubbard, C. G. “Surface complexation of U(VI) on goethite (a-FeOOH)” Geochim. Cosmochim. Acta (2008) 72, 298-310.

Tych, KM; Burnett, AD; Wood, CD; Cunningham, JE; Pearson, AR; Davies, AG; Linfield, EH “Applying broadband terahertz time-domain spectroscopy to the analysis of crystalline proteins: a dehydration study”, J. Appl. Crystallog. (2011), 44, 129-133.

Owen, RL; Yorke, BA; Gowdy, JA; Pearson, AR “Revealing low-dose radiation damage using single-crystal spectroscopy”, J. Synchrotron Rad., (2011), 18, 367-373.

Pearson, AR; Owen, RL “Combining X-ray crystallography and single-crystal spectroscopy to probe enzyme mechanisms”, Biochem. Soc. T. (2009), 37, 378-381.

Parker, N. G.; Povey, M. J. W. “Ultrasonic study of the gelation of gelatin: Phase diagram, hysteresis and kinetics”, Food Hydrocolloids, (2012), 26(1), 99-107.

Povey, MJW; Awad, TS; Huo, R; et al. “Quasi-isothermal crystallisation kinetics, non-classical nucleation and surfactant-dependent crystallisation of emulsions”, Eur. J. Lipid Sci. Technol. (2009), 111(3), 236-242.

D. Olusanmi, K. J. Roberts, M. Ghadiri and Y. Ding “Comparison of the breakage behaviour of Aspirin under quasi-static indentation and single particle impact loading: effect of crystallographic anisotropy”, Int. J. Pharm. (2011), 411, 49–63.

R B Hammond, K Pencheva and K J Roberts “On the relative polymorphic structural stability, as a function of particle size and shape, for nano-sized molecular clusters: studies of L-glutamic acid and D-mannitol”,  CrystEngComm (2012), 14, 1069 – 1082.

Hammond, RB; Ramachandran, V; Roberts, KJ “Molecular modelling of the incorporation of habit modifying additives: alpha-glycine in the presence of L-alanine” CrystEngComm, (2011), 13, 4935-4944.

X. Lai, K. J. Roberts, J. Svensson and G. White, “Reaction calorimetric analysis of batch cooling crystallisation processes: studies of urea in supersaturated water/methanol solutions” CrystEngComm (2011), 13, 2505-2510.

Begg, JDC; Burke, IT; Lloyd, JR; Boothman, C; Shaw, S; Charnock, JM; Morris, K., “Bioreduction behaviour of U(VI) sorbed to sediments”, Geomicrobiology Journal, (2011), 28, 160-171.

Bots P.; Benning L. G.; Rickaby R. E. M.; Shaw S. (2011) “The role of SO4 in the switch from calcite to aragonite seas”, Geology, 39, 331-334.

J. M. Galloway, J. P. Bramble, A. E. Rawlings, G. Burnell, S. D. Evans, S. S. Staniland, “Biotemplated Magnetic Nanoparticle Arrays” Small (2011) In Press (DOI: 10.1002/smll.201101627).

J. Galloway, A. Arakaki, F. Masuda, T. Tanaka, T. Matsunaga, S. Staniland, “Protein from magnetic bacterial magnetosomes (Mms6) controls size, morphology and crystallinity of cobalt-doped magnetite nanoparticles in vitro” J. Mater. Chem. (2011), 21(39), 15244 – 15254.

A. A. Aljabali, J. E. Barclay, O. Cespedes, A. Rashid, S. S. Staniland, G. P. Lomonossoff, D. J. Evans, “Charge modified Cowpea mosaic virus particles for templated mineralization” Adv. Func. Mater. (2011) DOI: 10.1002/adfm.201101048.

Hill R.G., O'Donnell M.D., Hawes J., Bubb N.L., Wood D.J., Miller C.A., Mirsaneh M., Reaney I. (2009) “Characterisation of fluorine containing glasses and glass-ceramics by 19F magic angle spinning nuclear magnetic resonance spectroscopy”. J Am. Ceram. Soc, (2009), 29, 2185-2191.

Earl J. S., Wood D. J., Milne S. J. “Nanoparticles for Dentine Tubule Infiltration: An In Vitro Study” J. Nanoscience, (2009), 9(11), 6668-6674.

Xiao K., Dalgarno K. W., Wood D. J., Goodridge R. D., Ohtsuki C. (2008) “Indirect selective laser sintering of apatite-wollostonite glass-ceramic” Proc. I Mech Eng Part H: J. Eng. Medicine (2008), 222, 1107-1114.

Rosbrook G. O., Stead M. A., Carr S. B., Wright S. C. “The structure of the Bach2 POZ-domain dimer reveals an intersubunit disulfide bond” Acta Crystallogr D: Biol Crystallogr. (2012), 68(1), 26-34.