相关论文: Amphiphile Adsorption on Rigid Polyelectrolytes

Using the complex Langevin sampling strategy, field theoretic simulations are performed to study the equilibrium phase behavior and structure of symmetric polycation-polyanion mixtures without salt in good solvents. Static structure factors…

We present a theory that is able to account quantitatively for the surface and interfacial tensions of different electrolyte solutions. It is found that near the interface, ions can be separated into two classes: the kosmotropes and the…

The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based methods are widely used to compute ionization…

Isolated and full monolayer adsorption of various carboranethiol (C$_2$B$_{10}$H$_{12}$S) isomers on gold (111) surface have been investigated using both the standard and van der Waals density functional theoretical calculations. The effect…

The rapid and efficient exchange of ions between porous electrodes and aqueous solutions is important in many applications, such as electrical energy storage by super-capacitors, water desalination and purification by capacitive…

We present results of molecular dynamics simulations of strong, flexible polyelectrolyte chains in solution with added salt. The effect of added salt on the polyelectrolyte chain structure is fully treated for the first time as a function…

Critical wetting is an elusive phenomenon for solid-fluid interfaces. Using interfacial models we show that the diverging length scales, which characterize complete wetting at an apex, precisely mimic critical wetting with the apex angle…

We investigate the work function (WF) variation of different Au crystallographic surface orientations with carbon atom adsorption. Ab-initio calculations within density-functional theory are performed on carbon deposited (100), (110), and…

Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…

We study conformational and electrophoretic properties of polyelectrolytes (PEs) in tetravalent salt solutions under the action of electric fields by means of molecular dynamics simulations. Chain conformations are found to have a sensitive…

Physisorption or chemisorption from dilute polymer solutions often entails irreversible polymer-surface bonding. We present a theory of the non-equilibrium layers which result. While the density profile and loop distribution are the same as…

To reduce the experimental validation workload for chemical researchers and accelerate the design and optimization of high-energy-density lithium metal batteries, we aim to leverage models to automatically predict Coulombic Efficiency (CE)…

Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…

Polymer translocation experiments typically involve anionic polyelectrolytes such as DNA molecules driven through negatively charged nanopores. Quantitative modelling of polymer capture to the nanopore followed by translocation therefore…

Transition absorption of electromagnetic field energy by an electron passing through a boundary between two media with different dielectric permittivities is considered both classically and quantum mechanically. It is shown that transition…

We investigate the cooperative effects of a single finite chain of monomers near an attractive substrate by first constructing a conformational pseudo-phase diagram based on the thermal fluctuations of energetic and structural quantities.…

We calculate the ion and composition distributions around colloid particles in an aqueous mixture, accounting for preferential adsorption, electrostatic interaction, selective solvation among ions and polar molecules, and…

The kinetics of non-ionic surfactant adsorption at a fluid-fluid interface from a micellar solution is considered theoretically. Our model takes into account the effect of micelle relaxation on the diffusion of the free surfactant…

A novel statistical model for the cooperative binding of monomeric ligands to a linear lattice is developed to study the interaction of ionic surfactant molecules with flexible polyion chain in dilute solution. Electrostatic binding of a…

In detailed microcanonical analyses of densities of states obtained by extensive multicanonical Monte Carlo computer simulations, we investigate the caloric properties of conformational transitions adsorbing polymers experience near…