James Grant

Email: r.j.grant@bath.ac.uk

Research Interests

My research interests lie in materials science and the use and development of computational methods. I use quantum and classical level of theory and a range of methods including, Monte Carlo, Molecular and Lattice Dynamics, to contribute to our understanding of organic and inorganic materials. The dependence on computational approaches and software to implement methods in my work has driven my interest in software engineering, and approaches to developing efficient software.

December 2015 to September 2017

I work with Steven Parker in Chemistry at the University of Bath on an EPSRC funded project developing DLMONTE, a general purpose Monte Carlo code developed for the Matierals Community by CCP5. The project is a collaboration, lead by Nigel Wilding, Physics, Bath with Tom Underwood (also Physics) and John Purton, Anrey Brukhno (STFC, Daresbury). The work is the CCP5 flagship project for Software for the Future II and is adding new functionality, improving performance and introducing tutorials. The code is available from ccpforge and training material developed for the workshop "Molecular Simulation with DLMONTE" at Bath in April 2017 will soon be made generally available. A CCP5 student bursary awarded in April 2017 will further develop this to provide undergraduate teaching material for Monte Carlo methods based on DLMONTE. I also co-supervise William Saunders with Eike Mueller in Maths developing a performance portable framework for molecular simulation and analysis.

June 2013 to December 2015

My previous work, also with Steve, used atomistic simulation to determine the properties of lime, and derived material. This work was a collaboration with Dr Richard Ball and Dr Gianluca Pesce in the Department of Architecture and Civil Engineering, University of Bath.
I previously worked with Steve to investigate the assembling properties of nanoparticles, I initially developed rough candidate structures using MC techniques utilised during my PhD. We hope to continue this work to investigate how more accurate models of particle interactions affect final structures and assembly pathways, and the methods form a work package for the DLMONTE development proposals.

PhD: Awarded 2012

As a postgraduate in the Condensed Matter Theory Group [now Theoretical and Computational Physics], (Physics) at the University of Bath (2008-2012), I studied the dynamics of self-assembly with Rob Jack. We examined the evolution of simple systems designed to replicate the behaviour of more realistic physical systems, publishing two papers, one in collabration with Stephen Whitelam, summarising our measurements of microscopic reversibility and its role in self-assembly.


DLMONTE tutorials


[5] Saunders, W.R., Grant, J., Mueller, E.H., A domain specific language for Performance Portable Molecular Dynamics Algorithms, submitted to Comp. Phys. Comms., (2017). arXiv
[4] Pesce, G.L., Fletcher, I.W., Grant, J., Molinari, M., Parker, S.C. and Ball, R.J., Carbonation of hydrous materials at the molecular Level: A time of flight-secondary ion mass spectrometry, Raman and density functional theory study, Cryst. Growth Des., 17, (2017) available here
[3] Grant, J., Pesce, G.L., Ball, R.J., Molinari, M. and Parker, S.C., An experimental and computational study to resolve the composition of dolomitic lime, RSC Advances, 6, (2016) available here
[2] Grant, J., Jack, R., Quantifying reversibility in a phase-separating lattice gas: An analogy with self-assembly, Phys. Rev. E, 85, 021112 (2012) available here
[1] Grant, J., Jack, R., Whitelam, S., Analyzing mechanisms and microscopic reversibility of self-assembly, J. Chem. Phys., 135, 214505 (2011) available here

Links to...
DLMONTE tutorials
... chemistry dept,
... physics dept,
... main university site

  • Dr. James Grant, Dept of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom.
  • Office: 1S 0.15
  • Phone: +44-1225-38-6893
  • Email: r.j.grant@bath.ac.uk

Last updated: May 2017