Ion correlation effects in salt-doped block copolymers
We apply classical density functional theory to study how salt changes the microphase
morphology of diblock copolymers. Polymers are freely jointed and one monomer type …
morphology of diblock copolymers. Polymers are freely jointed and one monomer type …
[HTML][HTML] Ionic structure in liquids confined by dielectric interfaces
Y **g, V Jadhao, JW Zwanikken… - The Journal of chemical …, 2015 - pubs.aip.org
The behavior of ions in liquids confined between macromolecules determines the outcome
of many nanoscale assembly processes in synthetic and biological materials such as …
of many nanoscale assembly processes in synthetic and biological materials such as …
Charged dielectric spheres interacting in electrolytic solution: A linearized Poisson–Boltzmann equation model
We present an analytical theory of electrostatic interactions of two spherical dielectric
particles of arbitrary radii and dielectric constants, immersed into a polarizable ionic solvent …
particles of arbitrary radii and dielectric constants, immersed into a polarizable ionic solvent …
Electrostatic interactions between charged dielectric particles in an electrolyte solution
Theory is developed to address a significant problem of how two charged dielectric particles
interact in the presence of a polarizable medium that is a dilute solution of a strong …
interact in the presence of a polarizable medium that is a dilute solution of a strong …
Incorporating surface polarization effects into large-scale coarse-grained Molecular Dynamics simulation
We implement and extend three methods for incorporating surface polarization effects into
coarse-grained Molecular Dynamics (MD) simulations for LAMMPS: the boundary element …
coarse-grained Molecular Dynamics (MD) simulations for LAMMPS: the boundary element …
Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions
We present an efficient approach for simulating Coulomb systems confined by planar
polarizable surfaces. The method is based on the solution of the Poisson equation using …
polarizable surfaces. The method is based on the solution of the Poisson equation using …
Like-Charge Attraction between Metal Nanoparticles in a Electrolyte Solution
We calculate the force between two spherical metal nanoparticles of charge Q 1 and Q 2 in a
dilute 1∶ 1 electrolyte solution. Numerically solving the nonlinear Poisson-Boltzmann …
dilute 1∶ 1 electrolyte solution. Numerically solving the nonlinear Poisson-Boltzmann …
Machine learning for parameter auto-tuning in molecular dynamics simulations: Efficient dynamics of ions near polarizable nanoparticles
Simulating the dynamics of ions near polarizable nanoparticles (NPs) using coarse-grained
models is extremely challenging due to the need to solve the Poisson equation at every …
models is extremely challenging due to the need to solve the Poisson equation at every …
Tunable interactions between particles in conically rotating electric fields
Tunable interactions between colloidal particles in external conically rotating electric fields
are calculated, while the (vertical) axis of the field rotation is normal to the (horizontal) …
are calculated, while the (vertical) axis of the field rotation is normal to the (horizontal) …
Consistent description of ion-specificity in bulk and at interfaces by solvent implicit simulations and mean-field theory
Solvent-implicit Monte Carlo (MC) simulations and mean-field theory are used to predict
activity coefficients and excess interfacial tensions for NaF, NaCl, NaI, KF, KCl, and KI …
activity coefficients and excess interfacial tensions for NaF, NaCl, NaI, KF, KCl, and KI …