Research Repository

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Molecular dynamics simulations of crystal nucleation in entangled polymer melts under start-up shear conditions (2019)
Journal Article
Anwar, M., & Graham, R. S. (in press). Molecular dynamics simulations of crystal nucleation in entangled polymer melts under start-up shear conditions. Journal of Rheology,

Understanding the flow induced crystallisation (FIC) process is necessary due to its technological relevance to polymer processing. Polymer crystallisation controls the morphology of semi-crystalline polymers and hence the properties of the end produ... Read More

Understanding flow-induced crystallisation in polymers: a perspective on the role of molecular simulations (2019)
Journal Article
Graham, R. S. (2019). Understanding flow-induced crystallisation in polymers: a perspective on the role of molecular simulations. Journal of Rheology, 63(1), 203-214. doi:10.1122/1.5056170

Flow induced crystallisation in polymers is an important problem in both fundamental polymer science and industrial polymer processing. The key process of flow-induced nucleation occurs on a very rapid timescale and on a highly localised lengthscale... Read More

Active learning in Gaussian process interpolation of potential energy surfaces (2018)
Journal Article
Uteva, E., Graham, R. S., Wilkinson, R. D., & Wheatley, R. J. (2018). Active learning in Gaussian process interpolation of potential energy surfaces. Journal of Chemical Physics, 149(17), doi:10.1063/1.5051772

Three active learning schemes are used to generate training data for Gaussian process interpolation of intermolecular potential energy surfaces. These schemes aim to achieve the lowest predictive error using the fewest points and therefore act as an... Read More

Modelling flow-enhanced crystallisation during fused filament fabrication of semi-crystalline polymer melts (2018)
Journal Article
McIlroy, C., & Graham, R. (2018). Modelling flow-enhanced crystallisation during fused filament fabrication of semi-crystalline polymer melts. Additive Manufacturing, 24, (323-340). doi:10.1016/j.addma.2018.10.018. ISSN 2214-7810

Achieving better control in fused filament fabrication (FFF) relies on a molecular understanding of how thermoplastic printing materials behave during the printing process. For semi-crystalline polymers, the ultimate crystal morphology and how it dev... Read More

In situ investigations of the phase change behaviour of tungsten oxide nanostructures (2018)
Journal Article
Thummavichai, K., Wang, N., Xu, F., Rance, G., Xia, Y., & Zhu, Y. (2018). In situ investigations of the phase change behaviour of tungsten oxide nanostructures. Royal Society Open Science, 5, doi:10.1098/rsos.171932

This study appraises the use of in-situ diffraction and spectroscopy techniques, complemented with ex-situ electron microscopy analyses, to investigate the geometry and phase change behaviour of bundled ultrathin W18O49 nanowires and WO3 nanoparticle... Read More

Dehydrocoupling of dimethylamine-borane promoted by manganese(II) m-terphenyl complexes (2017)
Journal Article
Sharpe, H. R., Geer, A. M., Blundell, T. J., Hastings, F. R., Fay, M. W., Rance, G. A., …Kays, D. L. (in press). Dehydrocoupling of dimethylamine-borane promoted by manganese(II) m-terphenyl complexes. Catalysis Science and Technology, 8(1), doi:10.1039/C7CY02086D. ISSN 2044-4753

Two- and three-coordinate manganese m-terphenyl complexes are precatalysts for the dehydrogenation of dimethylamine-borane (Me2NH·BH3) affording one equivalent of molecular hydrogen and half an equivalent of [Me2N–BH2]2. Experimental studies into the... Read More

Alumina-graphene nanocomposite coatings fabricated by suspension high velocity oxy-fuel thermal spraying for ultra-low-wear (2017)
Journal Article
Murray, J. W., Rance, G. A., Xu, F., & Hussain, T. (in press). Alumina-graphene nanocomposite coatings fabricated by suspension high velocity oxy-fuel thermal spraying for ultra-low-wear. Journal of the European Ceramic Society, doi:10.1016/j.jeurceramsoc.2017.10.022. ISSN 0955-2219

An alumina coating containing 1 wt.% graphene nanoplatelets (GNPs) is deposited for the first time by suspension high velocity oxy-fuel (SHVOF) thermal spraying – an emerging coating deposition technique. Raman spectroscopy shows the GNPs survive the... Read More

A one-pot-one-reactant synthesis of platinum compounds at the nanoscale (2017)
Journal Article
Stoppiello, C. T., Biskupek, J., Li, Z., Rance, G. A., Botos, A., Fogarty, R. M., …Khlobystov, A. N. (2017). A one-pot-one-reactant synthesis of platinum compounds at the nanoscale. Nanoscale, 9(38), doi:10.1039/C7NR05976K. ISSN 2040-3364

The preparation of inorganic nanomaterials with a desired structure and specific properties requires the ability to strictly control their size, shape and composition. A series of chemical reactions with platinum compounds carried out within the 1.5... Read More

Numerical studies of shear-thinning droplet formation in a microfluidic T-junction using two-phase level-set method (2017)
Journal Article
Wong, V. L., Loizou, K., Lau, P., Graham, R. S., & Hewakandamby, B. N. (2017). Numerical studies of shear-thinning droplet formation in a microfluidic T-junction using two-phase level-set method. Chemical Engineering Science, 174, doi:10.1016/j.ces.2017.08.027. ISSN 0009-2509

A conservative level-set method (LSM) embedded in a computational fluid dynamics (CFD) simulation provides a useful approach for the studying the physics and underlying mechanism in two-phase flow. Detailed two-dimensional (2D) computational microflu... Read More

Interpolation of intermolecular potentials using Gaussian processes (2017)
Journal Article
Uteva, E., Graham, R. S., Wilkinson, R. D., & Wheatley, R. J. (in press). Interpolation of intermolecular potentials using Gaussian processes. Journal of Chemical Physics, 147, doi:10.1063/1.4986489. ISSN 0021-9606

A procedure is proposed to produce intermolecular potential energy surfaces from limited data. The procedure involves generation of geometrical configurations using a Latin hypercube design, with a maximin criterion, based on inverse internuclear dis... Read More

Monte Carlo simulation of single-chain square-well homopolymers (2017)
Journal Article
Wicks, T. J., Wattis, J. A., & Graham, R. (2018). Monte Carlo simulation of single-chain square-well homopolymers. Manuscript submitted for publication

We present Monte Carlo simulations of the crystallisation transition of single-chain square-well homopolymers. We combine parallel tempering with a non-standard choice of tempering levels, a bespoke biasing strategy and a method to map results betwe... Read More

U-BIOPRED clinical adult asthma clusters linked to a subset of sputum omics (2016)
Journal Article
Lefaudeux, D., De Meulder, B., Loza, M. J., Peffer, N., Rowe, A., Baribaud, F., …Chung, K. F. (2017). U-BIOPRED clinical adult asthma clusters linked to a subset of sputum omics. Journal of Allergy and Clinical Immunology, 139(6), doi:10.1016/j.jaci.2016.08.048

Background: Asthma is a heterogeneous disease in which there is a differential response to asthma treatments. This heterogeneity needs to be evaluated so that a personalized management approach can be provided. Objectives: We stratified patients wit... Read More

Surface modification of mild steel using a combination of laser and electrochemical processes (2016)
Journal Article
Speidel, A., Lutey, A. H. A., Mitchell-Smith, J., Rance, G. A., Liverani, E., Ascari, A., …Clare, A. T. (2016). Surface modification of mild steel using a combination of laser and electrochemical processes. Surface and Coatings Technology, 307(A), doi:10.1016/j.surfcoat.2016.09.077. ISSN 0257-8972

Traditional methods for achieving hierarchical surface structures include highly specified, deterministic approaches to create features to meet design intention. In this study microstructural alteration was undertaken using laser apparatus and second... Read More

Additive manufacture of three dimensional nanocomposite based objects through multiphoton fabrication (2016)
Journal Article
Liu, Y., Hu, Q., Zhang, F., Tuck, C., Irvine, D., Hague, R. J., …Wildman, R. D. (2016). Additive manufacture of three dimensional nanocomposite based objects through multiphoton fabrication. Polymers, 8(9), doi:10.3390/polym8090325. ISSN 2073-4360

Three dimensional structures prepared from a gold-polymer composite formulation have been fabricated using multiphoton lithography. In this process, gold nanoparticles were simultaneously formed through photoreduction whilst polymerisation of two pos... Read More