相关论文: Charge and Synthesis Modification in PMMA-PDMS Cop…
A theoretical model of vapor-liquid phase transition in a system of charged hard cores of different diameters is suggested (with the parameters of the transition obtained in a number of studies using the Monte Carlo method). The model is…
Conformational transitions of flexible molecules, especially those driven by hydrophobic effects, tend to be hindered by desolvation barriers. For such transitions, it is thus important to characterize and understand the interplay between…
Using Monte Carlo simulations, we investigate the structural characteristics of an interacting hard sphere system with shifted charge to elucidate the effect of the non-centrosymmetric interaction on its phase behavior. Two different phase…
We investigate the collapse kinetics of charged polymers (polyelectrolytes) induced by counterion condensation using coarse-grained molecular dynamics simulations. Under good solvent conditions, polyelectrolytes above the critical charge…
We propose a framework to study the spatio-temporal evolution of liquid-liquid phase separation of weak polyelectrolytes in ionic solutions. Unlike strong polyelectrolytes, which carry a fixed charge, the charge state of weak…
In a recent Letter, Gurovitch and Sens studied the adsorption of a weakly charged polyelectrolyte chain onto an oppositely charged colloidal particle. By using a variational technique they found that the colloidal particle can adsorb a…
We describe the complex time-dependence of the build up of force exerted by a clamped photo-elastomer under illumination. Nonlinear (non-Beer) absorption leads to a bleaching wave of a significant cis isomer dye concentration deeply…
We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…
Conformational phases of a semiflexible off-lattice homopolymer model near an attractive substrate are investigated by means of multicanonical computer simulations. In our polymer-substrate model, nonbonded pairs of monomers as well as…
We study the influence of nonlinear terms quartic of the charged fields, which do not change the critical points of single condensate solutions, on the phase structure of a holographic model with multi-condensate in probe limit. We include…
The electrostatic complexation between DOTAP-DOPC unilamellar liposomes and an oppositely charged polyelectrolyte (NaPA) has been investigated in a wide range of the liposome surface charge density. We systematically characterized the…
The processes of Coulomb gas ordering in 3D layered system are studied by means of Brownian dynamics approach. It is found that at different densities of the carriers the 3D lattice of charges as well as new specific structures are possible…
We generalize the concept of charge regulation of ionic solutions, and apply it to complex fluids with mobile macro-ions having internal non-electrostatic degrees of freedom. The suggested framework provides a convenient tool for…
Simulating water accurately has been a challenge due to the complexity of describing polarization and intermolecular charge transfer. Quantum mechanical (QM) electronic structures provide an accurate description of polarization in response…
We report results from a molecular dynamics (MD) simulation on the conformations of a long flexible polyelectrolyte complexed to a charged sphere, \textit{both negatively charged}, in the presence of neutralizing counterions in the strong…
We develop an unsupervised machine learning approach to classify disordered phases in a system of oppositely charged colloids. In this system, the interplay between Coulomb and van der Waals interactions leads to transitions in local…
Electrostatic interactions between macroions largely govern the equilibrium thermodynamic and dynamical properties of charge-stabilized colloidal suspensions and polyelectrolyte solutions. Predicting the properties of such complex,…
We adapt the Edwards-Muthukumar theoretical framework for a single polymer chain to investigate the interplay between proton binding and counterion condensation for poly-acids. We find that changes to pH enable non-monotonic transitions…
We consider ferroelectric phase transitions in both short-circuited and biased ferroelectric-semiconductor films with a space (depletion) charge which leads to some unusual behavior. It is shown that in the presence of the charge the…
The phase behavior of charge-stabilized colloidal suspensions is modeled by a combination of response theory for electrostatic interparticle interactions and variational theory for free energies. Integrating out degrees of freedom of the…