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- Marcus N. Bannerman, R. Sargant, L. Lue
- Journal of Computational Chemistry
- 2011

Molecular dynamics algorithms for systems of particles interacting through discrete or "hard" potentials are fundamentally different to the methods for continuous or "soft" potential systems. Although many software packages have been developed for continuous potential systems, software for discrete potential systems based on event-driven algorithms are… (More)

- James E Magee, Victor R Vasquez, Leo Lue
- Physical review letters
- 2006

We present Monte Carlo simulation results for square-well homopolymers at a series of bond lengths. Although the model contains only isotropic pairwise interactions, under appropriate conditions this system shows spontaneous chiral symmetry breaking, where the chain exists in either a left- or a right-handed helical structure. We investigate how this… (More)

- L Lue, Marvin Bishop, Paula A Whitlock
- The Journal of chemical physics
- 2010

Molecular dynamics and Monte Carlo simulations are performed for four- and five-dimensional hard hyperspheres at a variety of densities, ranging from the fluid state to the solid regime of A(4), D(4), D(4)*, and D(5) lattices. The equation of state, the radial distribution functions, and the average number of hyperspheres in a coordination layer are… (More)

Microscale models of foam structure traditionally incorporate a balance between bubble pressures and surface tension forces associated with curvature of bubble films. In particular, models for flowing foam microrheology have assumed this balance is maintained under the action of some externally imposed motion. Recently, however, a dynamic model for foam… (More)

- Marcus N Bannerman, Leo Lue, Leslie V Woodcock
- The Journal of chemical physics
- 2010

Hard-sphere molecular dynamics (MD) simulation results, with six-figure accuracy in the thermodynamic equilibrium pressure, are reported and used to test a closed-virial equation-of-state. This latest equation, with no adjustable parameters except known virial coefficients, is comparable in accuracy both to Padé approximants, and to numerical… (More)

- Martin B Sweatman, Rui Fartaria, Leo Lue
- The Journal of chemical physics
- 2014

We investigate the low density behaviour of fluids that interact through a short-ranged attraction together with a long-ranged repulsion (SALR potential) by developing a molecular thermodynamic model. The SALR potential is a model of effective solute interactions where the solvent degrees of freedom are integrated-out. For this system, we find that clusters… (More)

- M M Hatlo, R A Curtis, L Lue
- The Journal of chemical physics
- 2008

The interaction between two dielectric plates immersed in an electrolyte solution is examined by using a variational perturbation approximation for the grand partition function. This approach differs from previous treatments in that the screening length between the plates is treated as a variational parameter. A key finding is that adjacent to each plate is… (More)

- P Grassia, G Montes-Atenas, L Lue, T E Green
- The European physical journal. E, Soft matter
- 2008

A single film (typical of a film in a foam) moving in a confined geometry (i.e. confined between closely spaced top and bottom plates) is analysed via the viscous froth model. In the first instance the film is considered to be straight (as viewed from above the top plate) but is not flat. Instead it is curved (with a circular arc cross-section) in the… (More)

- Klemen Bohinc, Jurij Reščič, Jean-Francois Dufreche, Leo Lue
- The journal of physical chemistry. B
- 2013

Many separation processes are related to the behavior of ions close to charged surfaces. In this work, we examine uranyl ions, which can be considered as rod-like molecular ions with a spatially distributed charge, embedded in a system of like charged surfaces. The analysis of the system is based on an approximate field theory which is accurate from the… (More)

- James E Magee, Zhankai Song, Robin A Curtis, Leo Lue
- The Journal of chemical physics
- 2007

We have studied the competition between helix formation and aggregation for a simple polymer model. We present simulation results for a system of two such polymers, examining the potential of mean force, the balance between intermolecular and intramolecular interactions, and the promotion or disruption of secondary structure brought on by the proximity of… (More)