We investigate the structure and phase behavior of the Stockmayer fluid in the presence of nonuniform electric fields using molecular simulation. We find that an initially homogeneous vapor phase undergoes a local phase separation in a nonuniform field due to the combined effect of the field gradient and the fluid vapor-liquid equilibrium. This results in a high-density fluid condensing in the strong field region. The system polarization exhibits a strong field dependence due to the fluid condensation.
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http://dx.doi.org/10.1103/PhysRevE.87.052128 | DOI Listing |
Nanoscale
February 2024
School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS, UK.
A simple model for functionalized disordered porous media is proposed and the effects of confinement on self-association, percolation and phase behavior of a fluid of patchy particles are studied. The media are formed by randomly distributed hard-sphere obstacles fixed in space and decorated by a certain number of off-center square-well sites. The properties of the fluid of patchy particles, represented by the fluid of hard spheres each bearing a set of the off-center square-well sites, are studied using an appropriate combination of the scaled particle theory for the porous media, Wertheim's thermodynamic perturbation theory, and Flory-Stockmayer theory.
View Article and Find Full Text PDFPhys Rev E
December 2023
Department of Physics, Indian Institute of Technology Delhi, New Delhi 110016, India.
We study self-assembly in a colloidal suspension of magnetic particles by performing comprehensive molecular dynamics simulations of the Stockmayer (SM) model, which comprises spherical particles decorated by a magnetic moment. The SM potential incorporates dipole-dipole interactions along with the usual Lennard-Jones interaction and exhibits a gas-liquid phase coexistence observed experimentally in magnetic fluids. When this system is quenched from the high-temperature homogeneous phase to the coexistence region, the nonequilibrium evolution to the condensed phase proceeds with the development of spatial as well as magnetic order.
View Article and Find Full Text PDFJ Chem Phys
October 2023
Department of Physics, Michigan Technological University, Houghton, Michigan 49931, USA.
We develop a Stockmayer fluid model that accounts for the dielectric responses of polar solvents (water, MeOH, EtOH, acetone, 1-propanol, DMSO, and DMF) and NaCl solutions. These solvent molecules are represented by Lennard-Jones (LJ) spheres with permanent dipole moments and the ions by charged LJ spheres. The simulated dielectric constants of these liquids are comparable to experimental values, including the substantial decrease in the dielectric constant of water upon the addition of NaCl.
View Article and Find Full Text PDFSoft Matter
March 2023
Department of Physics, Indian Institute of Technology Delhi, New Delhi, 110016, India.
Furukawa predicted that at late times, the domain growth in binary fluids scales as () ∼ , and the growth is driven by fluid inertia. The inertial growth regime has been highly elusive in molecular dynamics (MD) simulations. We perform coarsening studies of the ( = 3) Stockmayer (SM) model comprising of magnetic dipoles that interact long-range dipolar interactions as well as the usual Lennard-Jones (LJ) potential.
View Article and Find Full Text PDFSoft Matter
December 2022
Faculty of Chemistry and Chemical Technology, University of Ljubljana, Večna pot 113, SI-1000 Ljubljana, Slovenia.
This study investigates the behaviour of a fluid of monoclonal antibodies (mAbs) when trapped in a confinement represented by rigid spherical obstacles that attract antibodies. The antibody molecule is depicted as an assembly of seven hard spheres (7-bead model), organized to resemble a -shaped object. The model antibody has two Fab and one Fc domains located in the corners of letter .
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