Zobrazeno 1 - 10
of 95
pro vyhledávání: '"Krekelberg, William P."'
Autor:
Gor, Gennady Y., Siderius, Daniel W., Rasmussen, Christopher J., Krekelberg, William P., Shen, Vincent K., Bernstein, Noam
Publikováno v:
J. Chem. Phys. 143, 194506 (2015)
When a fluid is confined to a nanopore, its thermodynamic properties differ from the properties of a bulk fluid, so measuring such properties of the confined fluid can provide information about the pore sizes. Here we report a simple relation between
Externí odkaz:
http://arxiv.org/abs/1511.00918
Publikováno v:
Journal of Chemical Physics; 4/28/2023, Vol. 158 Issue 16, p1-17, 17p
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-bou
Externí odkaz:
http://arxiv.org/abs/1108.6024
Publikováno v:
J. Chem. Phys. 132, 184503 (2010)
We use computer simulations to explore the manner in which the particle displacements on intermediate time scales in supercooled fluids correlate to their dynamic structural environment. The fluid we study, a binary mixture of hard spheres, exhibits
Externí odkaz:
http://arxiv.org/abs/0911.0213
Autor:
Krekelberg, William P., Pond, Mark J., Goel, Gaurav, Shen, Vincent K., Errington, Jeffrey R., Truskett, Thomas M.
Publikováno v:
PHYSICAL REVIEW E 80, 061205 (2009)
Rosenfeld [Phys. Rev. A 15, 2545 (1977)] noticed that casting transport coefficients of simple monatomic, equilibrium fluids in specific dimensionless forms makes them approximately single-valued functions of excess entropy. This has predictive value
Externí odkaz:
http://arxiv.org/abs/0910.0280
Autor:
Pond, Mark J., Krekelberg, William P., Shen, Vincent K., Errington, Jeffrey R., Truskett, Thomas M.
Publikováno v:
Journal of Chemical Physics 131, 161101 (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 part
Externí odkaz:
http://arxiv.org/abs/0908.3014
Autor:
Krekelberg, William P., Kumar, Tanuj, Mittal, Jeetain, Errington, Jeffrey R., Truskett, Thomas M.
Publikováno v:
Physical Review E, 79, 031203 (2009)
It is known that there are thermodynamic states for which the Gaussian-core (GC) fluid displays anomalous properties such as expansion upon isobaric cooling (density anomaly) and increased single-particle mobility upon isothermal compression (self-di
Externí odkaz:
http://arxiv.org/abs/0901.3169
Autor:
Goel, Gaurav, Krekelberg, William P., Pond, Mark J., Mittal, Jeetain, Shen, Vincent K., Errington, Jeffrey R., Truskett, Thomas M.
Publikováno v:
Journal of Statistical Mechanics: Theory and Experiment. P04006 (2009).
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence that know
Externí odkaz:
http://arxiv.org/abs/0901.2917
Publikováno v:
Phys. Rev. E 77, 041201 (2008)
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in their therm
Externí odkaz:
http://arxiv.org/abs/0801.1866
Publikováno v:
Physical Review Letters 100, 106001 (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
Externí odkaz:
http://arxiv.org/abs/0801.0759