Outputs (16)

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 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.

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.

Direct observation of long chain enrichment in flow-induced nuclei from molecular dynamics simulations of bimodal blends (2021)
Journal Article
Anwar, M., & Graham, R. S. (2021). Direct observation of long chain enrichment in flow-induced nuclei from molecular dynamics simulations of bimodal blends. Soft Matter, 2021(10), 2872-2882. https://doi.org/10.1039/d0sm01361g

Modelling of flow-induced nucleation in polymers suggest that long chains are enriched in nuclei, relative to their melt concentration. This enrichment has important consequences for the nucle-ation rate and mechanism, but cannot be directly observed... Read More about Direct observation of long chain enrichment in flow-induced nuclei from molecular dynamics simulations of bimodal blends.

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.

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.

Nonlinear shear of entangled polymers from nonequilibrium molecular dynamics (2019)
Journal Article
Anwar, M., & Graham, R. S. (2019). Nonlinear shear of entangled polymers from nonequilibrium molecular dynamics. Journal of Polymer Science Part B: Polymer Physics, 57(24), 1692-1704. https://doi.org/10.1002/polb.24904

This work aims to improve the use of Molecular Dynamics simulations of Kremer-Grest chains to inform future developments of models of entangled polymer dynamics. We perform non-equilibrium molecular dynamics simulations, under shear flow, for well en... Read More about Nonlinear shear of entangled polymers from nonequilibrium molecular dynamics.

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.