scholarly journals The phase behavior of linear and partially flexible hard-sphere chain fluids and the solubility of hard spheres in hard-sphere chain fluids

2013 ◽  
Vol 138 (20) ◽  
pp. 204905 ◽  
Author(s):  
Bernardo Oyarzún ◽  
Thijs van Westen ◽  
Thijs J. H. Vlugt
Keyword(s):  
Phase Behavior ◽  
Hard Sphere ◽  
Hard Spheres ◽  
Chain Fluids

Critical consolute point in hard-sphere binary mixtures: Effect of the value of the eighth and higher virial coefficients on its location

2010 ◽  
Vol 75 (3) ◽  
pp. 359-369 ◽  
Author(s):  
Mariano López De Haro ◽  
Anatol Malijevský ◽  
Stanislav Labík
Keyword(s):  
Equation Of State ◽  
Binary Mixtures ◽  
Hard Sphere ◽  
Hard Spheres ◽  
Virial Coefficients ◽  
Fluid Mixture ◽  
Binary Fluid ◽  
Virial Series ◽  
Consolute Point ◽  
Critical Constants

Various truncations for the virial series of a binary fluid mixture of additive hard spheres are used to analyze the location of the critical consolute point of this system for different size asymmetries. The effect of uncertainties in the values of the eighth virial coefficients on the resulting critical constants is assessed. It is also shown that a replacement of the exact virial coefficients in lieu of the corresponding coefficients in the virial expansion of the analytical Boublík–Mansoori–Carnahan–Starling–Leland equation of state, which still leads to an analytical equation of state, may lead to a critical consolute point in the system.

The phase behavior of a hard sphere chain model of a binaryn-alkane mixture

2000 ◽  
Vol 112 (6) ◽  
pp. 2870-2877 ◽  
Author(s):  
A. P. Malanoski ◽  
P. A. Monson
Keyword(s):  
Phase Behavior ◽  
Hard Sphere ◽  
Chain Model

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.

scholarly journals Event-Driven Molecular Dynamics Simulation of Hard-Sphere Gas Flows in Microchannels

2015 ◽  
Vol 2015 ◽  
pp. 1-12 ◽  
Author(s):  
Volkan Ramazan Akkaya ◽  
Ilyas Kandemir
Keyword(s):  
Molecular Dynamics ◽  
Hard Sphere ◽  
Stokes Equations ◽  
Hard Spheres ◽  
Flow Characteristics ◽  
Dynamics Simulation ◽  
Navier Stokes ◽  
Gas Flows ◽  
Linearized Boltzmann Equation ◽  
Event Driven

Classical solution of Navier-Stokes equations with nonslip boundary condition leads to inaccurate predictions of flow characteristics of rarefied gases confined in micro/nanochannels. Therefore, molecular interaction based simulations are often used to properly express velocity and temperature slips at high Knudsen numbers (Kn) seen at dilute gases or narrow channels. In this study, an event-driven molecular dynamics (EDMD) simulation is proposed to estimate properties of hard-sphere gas flows. Considering molecules as hard-spheres, trajectories of the molecules, collision partners, corresponding interaction times, and postcollision velocities are computed deterministically using discrete interaction potentials. On the other hand, boundary interactions are handled stochastically. Added to that, in order to create a pressure gradient along the channel, an implicit treatment for flow boundaries is adapted for EDMD simulations. Shear-Driven (Couette) and Pressure-Driven flows for various channel configurations are simulated to demonstrate the validity of suggested treatment. Results agree well with DSMC method and solution of linearized Boltzmann equation. At low Kn, EDMD produces similar velocity profiles with Navier-Stokes (N-S) equations and slip boundary conditions, but as Kn increases, N-S slip models overestimate slip velocities.

Phase behavior and concentration fluctuations in suspensions of hard spheres and nearly ideal polymers

2003 ◽  
Vol 118 (7) ◽  
pp. 3350-3361 ◽  
Author(s):  
S. A. Shah ◽  
Y. L. Chen ◽  
K. S. Schweizer ◽  
C. F. Zukoski
Keyword(s):  
Phase Behavior ◽  
Hard Spheres ◽  
Concentration Fluctuations

New bounds on the sedimentation velocity for hard, charged and adhesive hard-sphere colloids

2011 ◽  
Vol 667 ◽  
pp. 403-425 ◽  
Author(s):  
W. TODD GILLELAND ◽  
SALVATORE TORQUATO ◽  
WILLIAM B. RUSSEL
Keyword(s):  
Brownian Motion ◽  
Upper Bound ◽  
Hard Sphere ◽  
Large Scale ◽  
Hard Spheres ◽  
Colloidal Dispersions ◽  
Sedimentation Velocity ◽  
Close Packing ◽  
Interparticle Potential ◽  
Equilibrium Microstructure

The sedimentation velocity of colloidal dispersions is known from experiment and theory at dilute concentrations to be quite sensitive to the interparticle potential with attractions/repulsions increasing/decreasing the rate significantly at intermediate volume fractions. Since the differences necessarily disappear at close packing, this implies a substantial maximum in the rate for attractions. This paper describes the derivation of a robust upper bound on the velocity that reflects these trends quantitatively and motivates wider application of a simple theory formulated for hard spheres. The treatment pertains to sedimentation velocities slow enough that Brownian motion sustains an equilibrium microstructure without large-scale inhomogeneities in density.

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