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- Martin Whittle, Karl P Travis
- The Journal of chemical physics
- 2010

We develop a core-modified dissipative particle dynamics model of colloidal systems which includes an extra term to counteract depletion forces. Results are presented covering the full range of volume fractions. Radial distribution functions for the suspending fluid are shown to change significantly as the volume fraction of colloid increases. Equilibrium… (More)

- Carlos Braga, Karl P Travis
- The Journal of chemical physics
- 2005

We propose two new thermostats which can be employed in computer simulations to ensure that two different variants of the configurational temperature fluctuate around their equilibrium values. These new thermostats differ from one previously introduced by Delhommelle and Evans [Mol. Phys. 99, 1825 (2001)] in several important ways. First, our thermostats… (More)

- Karl P Travis, Carlos Braga
- The Journal of chemical physics
- 2008

A new configurational temperature thermostat suitable for molecules with holonomic constraints is derived. This thermostat has a simple set of motion equations, can generate the canonical ensemble in both position and momentum space, acts homogeneously through the spatial coordinates, and does not intrinsically violate the constraints. Our new… (More)

- Michael I Ojovan, Karl P Travis, Russell J Hand
- Journal of physics. Condensed matter : an…
- 2007

Doremus's model of viscosity assumes that viscous flow in amorphous materials is mediated by broken bonds (configurons). The resulting equation contains four coefficients, which are directly related to the entropies and enthalpies of formation and motion of the configurons. Thus by fitting this viscosity equation to experimental viscosity data these… (More)

- Karl P Travis, Mark Bankhead, Kevin Good, Scott L Owens
- The Journal of chemical physics
- 2007

We introduce an improved method of parametrizing the Groot-Warren version of dissipative particle dynamics (DPD) by exploiting a correspondence between DPD and Scatchard-Hildebrand regular solution theory. The new parametrization scheme widens the realm of applicability of DPD by first removing the restriction of equal repulsive interactions between like… (More)

- Junfang Zhang, B D Todd, Karl P Travis
- The Journal of chemical physics
- 2004

We use the nonlocal linear hydrodynamic constitutive model, proposed by Evans and Morriss [Statistical Mechanics of Nonequilibrium Liquids (Academic, London, 1990)], for computing an effective spatially dependent shear viscosity of inhomogeneous nonequilibrium fluids. The model is applied to a simple atomic fluid undergoing planar Poiseuille flow in a… (More)

- Carlos Braga, Karl P Travis
- The Journal of chemical physics
- 2012

We present the results obtained from a systematic equilibrium molecular dynamics study of the effect of torsional flexibility on the diffusion and viscosity of a series of linear alkanes. To make unambiguous comparisons between molecules with torsional flexibility and those without, we use the frozen distribution sampling (FDS) method introduced by Travis… (More)

- Carlos Braga, Karl P Travis
- The Journal of chemical physics
- 2006

We propose two new algorithms for generating isothermal-isobaric molecular dynamics. The algorithms are based on an extended phase space dynamics where two extra degrees of freedom, representing the thermostat and the barostat, are included. These new methods adopt a totally different approach towards molecular dynamics simulation in the isothermal-isobaric… (More)

- J S Hansen, Peter J Daivis, Karl P Travis, B D Todd
- Physical review. E, Statistical, nonlinear, and…
- 2007

In this paper we present results for the wave-vector dependent shear viscosity for a model atomic fluid with short ranged repulsive interactions computed by molecular dynamics simulations. It is shown that the data can be fitted to two different simple functional forms over a large density range, namely, a function composed of two Gaussian terms and a… (More)

- Karl P Travis, Debra J Searles
- The Journal of chemical physics
- 2006

The effect of solvation and confinement on the conformational equilibria and kinetics of n-butane is examined using molecular dynamics simulations of the bulk and confined fluids and compared to appropriately chosen reference states. Clear evidence for a solvent shift of the preferred conformation in bulk n-butane is found. At a temperature of 292 K and a… (More)