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Accepting PhD Students

20112019
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Research Output 2011 2019

2019
9 Downloads (Pure)

An introduction to classical molecular dynamics simulation for experimental scattering users

Mccluskey, A., Grant, R., Symington, A., Snow, T., Doutch, J., Morgan, B., Parker, S. & Edler, K., 1 Jun 2019, In : Journal of Applied Crystallography. 52, 3, p. 665-668 4 p.

Research output: Contribution to journalArticle

Open Access

Assessing molecular simulation for the analysis of lipid monolayer reflectometry

Mccluskey, A., Grant, R., Smith, A., Rawle, J., Barlow, D., Lawrence, J., Parker, S. & Edler, K., 3 Jul 2019, In : Journal of Physics Communications. 3, 7, p. 1-12 13 p.

Research output: Contribution to journalArticle

Open Access
2 Citations (Scopus)

DL_MONTE: a multipurpose code for Monte Carlo simulation

Brukhno, A. V., Grant, J., Underwood, T. L., Stratford, K., Parker, S. C., Purton, J. A. & Wilding, N. B., 1 Feb 2019, In : Molecular Simulation.

Research output: Contribution to journalArticle

Open Access

Molecular simulation of hydrogen storage and transport in cellulose

Stalker, M., Grant, R., Yong, C. W., Ohene-Yeboah, L., Mays, T. & Parker, S., 27 Mar 2019, In : Molecular Simulation. p. 1-10 10 p.

Research output: Contribution to journalArticle

2018
1 Citation (Scopus)

A Domain Specific Language for Performance Portable Molecular Dynamics Algorithms

Saunders, W. R., Grant, J. & Müller, E., 1 Mar 2018, In : Computer Physics Communications. 224, p. 119–135 17 p.

Research output: Contribution to journalArticle

Molecular dynamics
molecular dynamics
Hardware
Computer systems
Parallel architectures

Long range forces in a performance portable Molecular Dynamics framework

Saunders, W., Grant, J. & Müller, E., Mar 2018, Parallel Computing is Everywhere: Proceedings of the ParCo2017 Parallel Computing Conference. Bassini, S., Danelutto, M., Dazzi, P., Joubert, G. R. & Peters, F. (eds.). IOS Press, Vol. 32. p. 37 - 46 9 p. (Advances in Parallel Computing; vol. 32).

Research output: Chapter in Book/Report/Conference proceedingChapter

Molecular dynamics
Hardware
Electrostatic force
Charged particles
Coulomb interactions
2017
7 Citations (Scopus)
182 Downloads (Pure)

Carbonation of Hydrous Materials at the Molecular Level: A Time of Flight-Secondary Ion Mass Spectrometry, Raman and Density Functional Theory Study

Pesce, G. L., Fletcher, I. W., Grant, R., Molinari, M., Parker, S. C. & Ball, R. J., 1 Mar 2017, In : Crystal Growth and Design. 17, 3, p. 1036-1044 9 p.

Research output: Contribution to journalArticle

Open Access
File
Carbonation
Secondary ion mass spectrometry
secondary ion mass spectrometry
Density functional theory
density functional theory
22 Downloads (Pure)

Phase Transformations and Ion Exchange During Early Age Carbonation

Pesce, G., Fletcher, I., Grant, R., Parker, S., Molinari, M. & Ball, R., 11 Sep 2017, p. 199-202.

Research output: Contribution to conferencePaper

Open Access
File
Carbonation
Carbonates
Ion exchange
Phase transitions
Ions
2016
4 Citations (Scopus)
55 Downloads (Pure)

An experimental and computational study to resolve the composition of dolomitic lime

Grant, J., Pesce, G. L., Ball, R. J., Molinari, M. & Parker, S. C., 2016, In : RSC Advances. 6, 19, p. 16066-16072 7 p.

Research output: Contribution to journalArticle

Open Access
File
Lime
Construction industry
Mortar
Chemical analysis
Binders
29 Downloads (Pure)

Atomistic modelling for low-carbon cement and concrete technologies

Pesce, G., Ball, R., Molinari, M., Grant, R. & Parker, S., 2016.

Research output: Contribution to conferenceAbstract

Open Access
File
cement
carbon
chemical process
modeling
hydration
27 Downloads (Pure)

Atomistic Modelling for the Study of Dissolution and Carbonation of Lime

Ball, R., Pesce, G., Molinari, M., Grant, R., Parker, S. & Fletcher, I., 2016.

Research output: Contribution to conferencePaper

Open Access
File
Carbonation
Dissolution
Carbonates
Secondary ion mass spectrometry
Atomic force microscopy

Experimental and computational study of the dissolution mechanism of Portlandite nano-crystals

Pesce, G., Molinari, M., Grant, R., Parker, S. & Ball, R., 22 Jun 2016, (Unpublished).

Research output: Contribution to conferencePaper

Dissolution
Crystals
Refuse incinerators
Municipal solid waste
Industrial applications
2015
24 Downloads (Pure)

Atomistic modelling for the construction industry

Pesce, G., Ball, R., Grant, R., Yeandel, S. & Parker, S., 26 Aug 2015.

Research output: Contribution to conferencePaper

File
construction industry
thermal decomposition
mortar
chemical process
modeling

Experimental Investigation for the Development and Validation of Atomistic Models in Construction

Pesce, G., Ball, R., Grant, R., Yeandel, S., Parker, S. & Molinari, M., 10 Aug 2015.

Research output: Contribution to conferencePaper

Minerals
Decomposition
Calcium Carbonate
Gravimetric analysis
Carbonates
2014

Lime Based Materials in Construction: Experimental investigations for the development and validation of atomic models

Pesce, G., Ball, R., Parker, S. & Grant, R., 2014, The International Conference on Environmentally Friendly Civil Engineering Construction and Materials: Creating and Adapting Sustainable Technologies. Manado: Civil Engineering Department Sam Ratulangi University, p. 29-36 8 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Carbonates
Decomposition
Carbonation
Calcium Carbonate
Gravimetric analysis
2012
7 Citations (Scopus)
83 Downloads (Pure)

Quantifying reversibility in a phase-separating lattice gas: An analogy with self-assembly

Grant, J. & Jack, R. L., 2012, In : Physical Review E. 85, 2, 021112.

Research output: Contribution to journalArticle

File
Reversibility
Lattice Gas
Self-assembly
Analogy
self assembly
2011
25 Citations (Scopus)
71 Downloads (Pure)

Analyzing mechanisms and microscopic reversibility of self-assembly

Grant, J., Jack, R. L. & Whitelam, S., 7 Dec 2011, In : Journal of Chemical Physics. 135, 21, 214505.

Research output: Contribution to journalArticle

File
Self assembly
self assembly
assembly
trapping
Chaperonins