Phase behavior of aligned dipolar hard spheres: Integral equations and density functional results

1999 ◽  
Vol 60 (3) ◽  
pp. 3183-3198 ◽  
Author(s):  
Sabine Klapp ◽  
Frank Forstmann
Keyword(s):  
Phase Behavior ◽  
Integral Equations ◽  
Density Functional ◽  
Hard Spheres ◽  
Functional Results

Crystallization of dipolar hard spheres: Density functional results

1998 ◽  
Vol 109 (3) ◽  
pp. 1062-1069 ◽  
Author(s):  
Sabine Klapp ◽  
Frank Forstmann
Keyword(s):  
Density Functional ◽  
Hard Spheres ◽  
Functional Results

scholarly journals Active binary switching of soft colloids: stability and structural properties

Soft Matter ◽  
2021 ◽  
Author(s):  
Michael Bley ◽  
Joachim Dzubiella ◽  
Arturo Moncho Jorda
Keyword(s):  
Density Functional Theory ◽  
Phase Behavior ◽  
Structural Properties ◽  
Brownian Dynamics ◽  
Density Functional ◽  
Equilibrium Structure ◽  
Functional Theory ◽  
Binary Switching ◽  
Soft Colloids ◽  
Non Equilibrium

We employ reactive dynamical density functional theory (R-DDFT) and reactive Brownian dynamics (R-BD) simulations to study the non-equilibrium structure and phase behavior of an active dispersion of soft Gaussian colloids...

scholarly journals The Effect of Topology on Phase Behavior under Confinement

Processes ◽  
2021 ◽  
Vol 9 (7) ◽  
pp. 1220
Author(s):  
Arnout M. P. Boelens ◽  
Hamdi A. Tchelepi
Keyword(s):  
Phase Behavior ◽  
Density Functional ◽  
Capillary Condensation ◽  
Good Description ◽  
Functional Theory ◽  
Minkowski Functionals ◽  
First Order ◽  
Lennard Jones ◽  
And Topology ◽  
First Order Transition

This work studies how morphology (i.e., the shape of a structure) and topology (i.e., how different structures are connected) influence wall adsorption and capillary condensation under tight confinement. Numerical simulations based on classical density functional theory (cDFT) are run for a wide variety of geometries using both hard-sphere and Lennard-Jones fluids. These cDFT computations are compared to results obtained using the Minkowski functionals. It is found that the Minkowski functionals can provide a good description of the behavior of Lennard-Jones fluids down to small system sizes. In addition, through decomposition of the free energy, the Minkowski functionals provide a good framework to better understand what are the dominant contributions to the phase behavior of a system. Lastly, while studying the phase envelope shift as a function of the Minkowski functionals it is found that topology has a different effect depending on whether the phase transition under consideration is a continuous or a discrete (first-order) transition.

scholarly journals Effects of Polydispersity on the Phase Behavior of Additive Hard Spheres in Solution

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1543
Author(s):  
Luka Sturtewagen ◽  
Erik van der Linden
Keyword(s):  
Phase Behavior ◽  
Critical Point ◽  
Volume Fraction ◽  
Hard Spheres ◽  
Second Virial Coefficient ◽  
Two Phase ◽  
Different Types ◽  
Asymmetric Partitioning ◽  
Average Size ◽  
Liquid Liquid Phase Separation

The ability to separate enzymes, nucleic acids, cells, and viruses is an important asset in life sciences. This can be realised by using their spontaneous asymmetric partitioning over two macromolecular aqueous phases in equilibrium with one another. Such phases can already form while mixing two different types of macromolecules in water. We investigate the effect of polydispersity of the macromolecules on the two-phase formation. We study theoretically the phase behavior of a model polydisperse system: an asymmetric binary mixture of hard spheres, of which the smaller component is monodisperse and the larger component is polydisperse. The interactions are modelled in terms of the second virial coefficient and are assumed to be additive hard sphere interactions. The polydisperse component is subdivided into sub-components and has an average size ten times the size of the monodisperse component. We calculate the theoretical liquid–liquid phase separation boundary (the binodal), the critical point, and the spinodal. We vary the distribution of the polydisperse component in terms of skewness, modality, polydispersity, and number of sub-components. We compare the phase behavior of the polydisperse mixtures with their concomittant monodisperse mixtures. We find that the largest species in the larger (polydisperse) component causes the largest shift in the position of the phase boundary, critical point, and spinodal compared to the binary monodisperse binary mixtures. The polydisperse component also shows fractionation. The smaller species of the polydisperse component favor the phase enriched in the smaller component. This phase also has a higher-volume fraction compared to the monodisperse mixture.

Density Functional Theory for Small Systems: Hard Spheres in a Closed Spherical Cavity

1997 ◽  
Vol 79 (13) ◽  
pp. 2466-2469 ◽  
Author(s):  
A. González ◽  
J. A. White ◽  
F. L. Román ◽  
S. Velasco ◽  
R. Evans
Keyword(s):  
Density Functional Theory ◽  
Spherical Cavity ◽  
Density Functional ◽  
Hard Spheres ◽  
Functional Theory ◽  
Small Systems
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