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Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations (2023)
Journal Article
Broad, J., Wheatley, R. J., & Graham, R. S. (2023). Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations. Journal of Chemical Theory and Computation, 19(13), 4322-4333. https://doi.org/10.1021/acs.jctc.3c00113

A strategy is presented to implement Gaussian process potentials in molecular simulations through parallel programming. Attention is focused on the three-body nonadditive energy, though all algorithms extend straightforwardly to the additive energy.... Read More about Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations.

Machine learning for non-additive intermolecular potentials: quantum chemistry to first-principles predictions (2022)
Journal Article
Graham, R. S., & Wheatley, R. J. (2022). Machine learning for non-additive intermolecular potentials: quantum chemistry to first-principles predictions. Chemical Communications, 58(49), 6898-6901. https://doi.org/10.1039/d2cc01820a

Prediction of thermophysical properties from molecular principles requires accurate potential energy surfaces (PES). We present a widely-applicable method to produce first-principles PES from quantum chemistry calculations. Our approach accurately in... Read More about Machine learning for non-additive intermolecular potentials: quantum chemistry to first-principles predictions.

Gaussian process models of potential energy surfaces with boundary optimization (2021)
Journal Article
Broad, J., Preston, S., Wheatley, R. J., & Graham, R. S. (2021). Gaussian process models of potential energy surfaces with boundary optimization. Journal of Chemical Physics, 155(14), Article 144106. https://doi.org/10.1063/5.0063534

A strategy is outlined to reduce the number of training points required to model intermolecular potentials using Gaussian processes, without reducing accuracy. An asymptotic function is used at a long range, and the crossover distance between this mo... Read More about Gaussian process models of potential energy surfaces with boundary optimization.

Gaussian Process Models of Potential Energy Surfaces with Boundary Optimisation (2021)
Journal Article
Broad, J., Preston, S., Wheatley, R. J., & Graham, R. S. (2021). Gaussian Process Models of Potential Energy Surfaces with Boundary Optimisation. Journal of Chemical Physics, 155(14), Article 144106. https://doi.org/10.1063/5.0063534

A strategy is outlined to reduce the number of training points required to model intermolecular potentials using Gaussian processes, without reducing accuracy. An asymptotic function is used at long range and the cross-over distance between this mode... Read More about Gaussian Process Models of Potential Energy Surfaces with Boundary Optimisation.

Monte–Carlo simulation of crystallization in single‐chain square‐well homopolymers (2020)
Journal Article
Wicks, T. J., Wattis, J. A. D., & Graham, R. S. (2021). Monte–Carlo simulation of crystallization in single‐chain square‐well homopolymers. Polymer Crystallization, 4(1), Article e10146. https://doi.org/10.1002/pcr2.10146

© 2020 Wiley Periodicals LLC We present Monte–Carlo (MC) simulations of the crystallization transition of single-chain square-well homopolymers, with a continuous description of monomer positions. For long chains with short-ranged interactions this s... Read More about Monte–Carlo simulation of crystallization in single‐chain square‐well homopolymers.

Residual alignment and its effect on weld strength in material-extrusion 3D-printing of polylactic acid (2020)
Journal Article
Costanzo, A., Spotorno, R., Candal, M. V., Fernández, M. M., Müller, A. J., Graham, R. S., …McIlroy, C. (2020). Residual alignment and its effect on weld strength in material-extrusion 3D-printing of polylactic acid. Additive Manufacturing, 36, Article 101415. https://doi.org/10.1016/j.addma.2020.101415

© 2020 Elsevier B.V. Gaining a molecular understanding of material extrusion (MatEx) 3D printing is crucial to predicting and controlling part properties. Here we report the direct observation of distinct birefringence localised to the weld regions b... Read More about Residual alignment and its effect on weld strength in material-extrusion 3D-printing of polylactic acid.

PolySTRAND Model of Flow-Induced Nucleation in Polymers (2020)
Journal Article
Read, D. J., McIlroy, C., Das, C., Harlen, O. G., & Graham, R. S. (2020). PolySTRAND Model of Flow-Induced Nucleation in Polymers. Physical Review Letters, 124(14), Article 147802. https://doi.org/10.1103/physrevlett.124.147802

We develop a thermodynamic continuum-level model, polySTRAND, for flow-induced nucleation in polymers suitable for use in computational process modeling. The model's molecular origins ensure that it accounts properly for flow and nucleation dynamics... Read More about PolySTRAND Model of Flow-Induced Nucleation in Polymers.

Characterising droplet breakup rates of shear-thinning dispersed phase in microreactors (2019)
Journal Article
Wong, V.-L., Loizou, K., Lau, P.-L., Graham, R. S., & Hewkandamby, B. N. (2019). Characterising droplet breakup rates of shear-thinning dispersed phase in microreactors. Chemical Engineering Research and Design, 144, 370-385. https://doi.org/10.1016/j.cherd.2019.02.024

A two-phase flow predictive model with the integration of conservative level-set method (LSM) and Carreau-Yasuda constitutive equation was developed herein. The LSM was chosen as a potential interface capturing scheme for elucidating the interfacial... Read More about Characterising droplet breakup rates of shear-thinning dispersed phase in microreactors.

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. https://doi.org/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 about Understanding flow-induced crystallisation in polymers: a perspective on the role of molecular simulations.

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), 174114. https://doi.org/10.1063/1.5051772

© 2018 Author(s). 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 th... Read More about Active learning in Gaussian process interpolation of potential energy surfaces.

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.-L., 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, https://doi.org/10.1016/j.ces.2017.08.027

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 about Numerical studies of shear-thinning droplet formation in a microfluidic T-junction using two-phase level-set method.

Interpolation of intermolecular potentials using Gaussian processes (2017)
Journal Article
Uteva, E., Graham, R. S., Wilkinson, R. D., & Wheatley, R. J. (2017). Interpolation of intermolecular potentials using Gaussian processes. Journal of Chemical Physics, 147(16), Article 161706. https://doi.org/10.1063/1.4986489

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 about Interpolation of intermolecular potentials using Gaussian processes.

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 about Monte Carlo simulation of single-chain square-well homopolymers.

FDCCS16 molecular simulation of the thermophysical properties and phase behaviour of impure CO2 relevant to CCS (2016)
Journal Article
Cresswell, A. J., Wheatley, R. J., Wilkinson, R. D., & Graham, R. S. (in press). FDCCS16 molecular simulation of the thermophysical properties and phase behaviour of impure CO2 relevant to CCS. Faraday Discussions, 192, https://doi.org/10.1039/C6FD00026F

Impurities from the CCS chain can greatly influence the physical properties of CO2. This has important design, safety and cost implications for the compression, transport and storage of CO2. There is an urgent need to understand and predict the prope... Read More about FDCCS16 molecular simulation of the thermophysical properties and phase behaviour of impure CO2 relevant to CCS.

A new equation of state for CCS pipeline transport: Calibration of mixing rules for binary mixtures of CO2 with N-2, O-2 and H-2 (2015)
Journal Article

One of the aspects currently holding back commercial scale deployment of carbon capture and storage (CCS) is an accurate understanding of the thermodynamic behaviour of carbon dioxide and relevant impurities during the pipeline transport stage. In th... Read More about A new equation of state for CCS pipeline transport: Calibration of mixing rules for binary mixtures of CO2 with N-2, O-2 and H-2.

Palladium nanoparticles in catalytic carbon nanoreactors: the effect of confinement on Suzuki-Miyaura reactions (2015)
Journal Article
Cornelio, B., Saunders, A., Solomonsz, W., Laronze-Cochard, M., Fontana, A., Sapi, J., …Rance, G. A. (in press). Palladium nanoparticles in catalytic carbon nanoreactors: the effect of confinement on Suzuki-Miyaura reactions. Journal of Materials Chemistry, 3, https://doi.org/10.1039/C4TA06953F

We explore the construction and performance of a range of catalytic nanoreactors based on palladium nanoparticles encapsulated in hollow graphitised nanofibres. The optimum catalytic material, with small palladium nanoparticles located almost exclusi... Read More about Palladium nanoparticles in catalytic carbon nanoreactors: the effect of confinement on Suzuki-Miyaura reactions.

A novel nethod of extraction of blend component structure from SANS measurements of homopolymer bimodal blends (2014)
Journal Article
Smerdova, O., Graham, R. S., Gasser, U., Hutchings, L. R., & De Focatiis, D. S. (2014). A novel nethod of extraction of blend component structure from SANS measurements of homopolymer bimodal blends. Macromolecular Chemistry and Physics, 215(9), https://doi.org/10.1002/macp.201300787

A new method is presented for the extraction of single chain form factors and inter-chain interference functions from a range of small angle neutron scattering (SANS) experiments on bimodal homopolymer blends. The method requires a minimum of three b... Read More about A novel nethod of extraction of blend component structure from SANS measurements of homopolymer bimodal blends.

Evaluating the effects of carbon nanoreactor diameter and internal structure on the pathways of the catalytic hydrosilylation reaction (2014)
Journal Article
Solomonsz, W. A., Rance, G. A., & Khlobystov, A. N. (2014). Evaluating the effects of carbon nanoreactor diameter and internal structure on the pathways of the catalytic hydrosilylation reaction. Small, 10(9),

Three different types of carbon nanoreactors, double-walled nanotubes (DWNT), multi-walled nanotubes (MWNT) and graphitised carbon nanofibers (GNF) have been appraised for the first time as containers for the reactions of phenylacetylene hydrosilylat... Read More about Evaluating the effects of carbon nanoreactor diameter and internal structure on the pathways of the catalytic hydrosilylation reaction.

Palladium nanoparticles on carbon nanotubes as catalysts of cross-coupling reactions (2013)
Journal Article
Cornelio, B., Rance, G. A., Laronze-Cochard, M., Fontana, A., Sapi, J., & Khlobystov, A. N. (in press). Palladium nanoparticles on carbon nanotubes as catalysts of cross-coupling reactions. Journal of Materials Chemistry, 1, https://doi.org/10.1039/C3TA11530E

The macroscopic properties of composite nanotube-nanoparticle superstructures are determined by a complex interplay of structural parameters at the nanoscale. The catalytic performance of different carbon nanotube-palladium nanoparticle catalysts, wh... Read More about Palladium nanoparticles on carbon nanotubes as catalysts of cross-coupling reactions.