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- William P Krekelberg, Jeetain Mittal, Venkat Ganesan, Thomas M Truskett
- The Journal of chemical physics
- 2007

We present molecular simulation data for viscosity, self-diffusivity, and the local structural ordering of (i) a hard-sphere fluid and (ii) a square-well fluid with short-range attractions. The latter fluid exhibits a region of dynamic anomalies in its phase diagram, where its mobility increases upon isochoric cooling, which is found to be a subset of a… (More)

- William P Krekelberg, Tanuj Kumar, Jeetain Mittal, Jeffrey R Errington, Thomas M Truskett
- Physical review. E, Statistical, nonlinear, and…
- 2009

It is known that there are thermodynamic states for which the Gaussian-core fluid displays anomalous properties such as expansion upon isobaric cooling (density anomaly) and increased single-particle mobility upon isothermal compression (self-diffusivity anomaly). Here, we investigate how temperature and density affect its short-range translational… (More)

- Gaurav Goel, William P Krekelberg, Jeffrey R Errington, Thomas M Truskett
- Physical review letters
- 2008

Density profiles are the most common measure of inhomogeneous structure in confined fluids, but their connection to transport coefficients is poorly understood. We explore via simulation how tuning particle-wall interactions to flatten or enhance the particle layering of a model confined fluid impacts its self-diffusivity, viscosity, and entropy.… (More)

- William P Krekelberg, Vincent K Shen, Jeffrey R Errington, Thomas M Truskett
- The Journal of chemical physics
- 2008

The residual multiparticle entropy (RMPE) of two- and three-dimensional fluids changes sign near the freezing line, providing a quasiuniversal "one-phase" rule for the location of the liquid-solid transition. We present new simulation results for d-dimensional hard-sphere fluids (d=1-5) which show, however, that this freezing criterion fails in other… (More)

- Gaurav Goel, William P Krekelberg, +4 authors Thomas M Truskett
- 2009

Although classical density functional theory provides reliable predictions for the static properties of simple equilibrium fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence that knowledge of how confinement modifies static behavior can aid in forecasting dynamics.… (More)

- William P Krekelberg, Mark J Pond, Gaurav Goel, Vincent K Shen, Jeffrey R Errington, Thomas M Truskett
- Physical review. E, Statistical, nonlinear, and…
- 2009

Rosenfeld [Phys. Rev. A 15, 2545 (1977)] originally noticed that casting the transport coefficients of simple monatomic equilibrium fluids in a specific dimensionless form makes them approximately single-valued functions of excess entropy. This observation has predictive value because, while the transport coefficients of dense fluids can be difficult to… (More)

- William P Krekelberg, Vincent K Shen, Jeffrey R Errington, Thomas M Truskett
- The Journal of chemical physics
- 2011

Using event-driven molecular dynamics simulations, we quantify how the self diffusivity of confined hard-sphere fluids depends on the nature of the confining boundaries. We explore systems with featureless confining boundaries that treat particle-boundary collisions in different ways and also various types of physically (i.e., geometrically) rough… (More)

- Mark J Pond, William P Krekelberg, Vincent K Shen, Jeffrey R Errington, Thomas M Truskett
- The Journal of chemical physics
- 2009

We report molecular dynamics simulation results for two-component fluid mixtures of Gaussian-core particles, focusing on how tracer diffusivities and static pair correlations depend on temperature, particle concentration, and composition. At low particle concentrations, these systems behave like simple atomic mixtures. However, for intermediate… (More)

- William P Krekelberg, Daniel W Siderius, Vincent K Shen, Thomas M Truskett, Jeffrey R Errington
- Langmuir : the ACS journal of surfaces and…
- 2013

Using molecular simulations, we investigate the structural and diffusive dynamics properties of a model fluid in highly absorptive cylindrical pores. At subcritical temperatures, self-diffusivity displays three distinct regimes as a function of average pore density ρ: (1) a decrease in self-diffusivity with increasing ρ at low ρ, (2) constant… (More)

- William P Krekelberg, Venkat Ganesan, Thomas M Truskett
- The journal of physical chemistry. B
- 2006

Free volume theories for the dynamics of dense fluids commonly assume (i) that diffusivity increases with average free volume per particle and (ii) that the size distribution of free volumes can be approximated by that of an equivalent hard-sphere reference system. We use molecular simulations to demonstrate that these assumptions break down when one… (More)