Related papers: Computer Simulations of charged systems
The stability of colloidal suspensions is crucial in a wide variety of processes including the fabrication of photonic materials and scaffolds for biological assemblies. The ionic strength of the electrolyte that suspends charged colloids…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
Using methods borrowed from machine learning we detect in a fully algorithmic way long range effects on local physical properties in a simple covalent system of carbon atoms. The fact that these long range effects exist for many…
We investigate spherical macroions in the strong Coulomb coupling regime within the primitive model in salt-free environment. Molecular dynamics (MD) simulations are used to elucidate the effect of $discrete$ macroion charge distribution on…
The fluctuations of the charge on an electrode contain information on the microscopic correlations within the adjacent fluid and their effect on the electronic properties of the interface. We investigate these fluctuations using molecular…
The behavior of highly charged short rod-like polyelectrolytes near oppositely charged planar surfaces is investigated by means of Monte Carlo simulations. A detailed microstructural study, including monomer and fluid charge distribution,…
The purpose of this study is to provide data for the primitive model of the electrical double layer, where ions are modeled as charged hard spheres, the solvent as an implicit dielectric background (with dielectric constant $\epsilon=…
The quality of biomolecular simulations critically depends on the accuracy of the force field used to calculate the potential energy of the molecular configurations. Currently, most simulations employ non-polarisable force fields, which…
We present a theory that enables us to calculate the effective surface charge of colloidal particles and to efficiently obtain titration curves for different salt concentrations. The theory accounts for the shift of pH of solution due to…
We perform extensive molecular dynamics simulations of a highly charged flexible polyelectrolyte (PE) chain in a poor solvent for the case when the chain is in a collapsed state and the electrostatic interactions, characterized by the…
Electrostatic correlation effects in inhomogeneous symmetric electrolytes are investigated within a previously developed electrostatic self-consistent (SC) theory (R.R. Netz and H. Orland, Eur. Phys.J. E 11, 301 (2003)). To this aim, we…
We investigate the statistical mechanics of an inhomogeneous Coulomb fluid composed of charged particles with static polarizability. We derive the weak- and the strong-coupling approximations and evaluate the partition function in a planar…
Point masses connected by springs, or mass-spring systems, are widely used in computer animation to approximate the behavior of deformable objects. One of the restrictions imposed by these models is that points that are not topologically…
In titration experiments with NaOH we have determined the full phase diagram of charged colloidal spheres in dependence on the particle density n, the particle effective charge Zeff and the concentration of screening electrolyte c using…
Over the past decade, experimental microscopy and spectroscopy have made significant progress in the study of the morphological, optical, electronic and transport properties of materials. These developments include higher spatial…
We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…
We study the strong-coupling (SC) interaction between two like-charged membranes of finite thickness embedded in a medium of higher dielectric constant. A generalized SC theory is applied along with extensive Monte-Carlo simulations to…
We review a family of local algorithms that permit the simulation of charged particles with purely local dynamics. Molecular dynamics formulations lead to discretizations similar to those of ``particle in cell'' methods in plasma physics.…
In recent years, molecular dynamics (MD) simulations have emerged as a pivotal tool for understanding the structure, dynamics, and phase behavior in charged soft matter systems. To explore phenomena across greater length and time scales in…
A simple field theory approach is developed to model the properties of charged, dielectric bodies and their associated counterions. This predictive theory is able to accurately describe the properties of systems (as compared to computer…