Related papers: Salt Modulated Structure of Polyelectrolyte-Macroi…
The transport of polyelectrolytes confined by oppositely charged surfaces and driven by a constant electric field is of interest in studies of DNA separation according to size. Using molecular dynamics simulations that include surface…
The structure, thermodynamics and slow activated dynamics of the equilibrated metastable regime of glass-forming fluids remains a poorly understood problem of high theoretical and experimental interest. We apply a highly accurate…
The level of electronic correlation has been one of the key questions in understanding the nature of superconductivity. Among the iron-based superconductors, the iron chalcogenide family exhibits the strongest electron correlations. To…
We explore interactions between equally charged surfaces, in the presence of simple salt and either neutral or monovalently charged polyampholytes. We consider the possibility of using these charged polymers as crude models of ion clusters.…
We study the behavior of two macroions with dissociable charge groups, regulated by local variables such as pH and electrostatic potential, immersed in a mono-valent salt solution, considering cases where the net charge can either change…
The morphology of DNA is strongly influenced by its surrounding environment, including factors such as pH, salt type and valency, and the presence of polymers. Inorganic salts are known to reduce the DNA chain length through mechanisms like…
In this paper, we present a molecular theory analysis of ions and potential distribution, degree of ionization of polyelectrolyte (PE) brushes, velocity profile, volumetric flow rate, ionic selectivity, ionic conduction and advection by…
We investigate the collapse and expansion dynamics of a linear polyelectrolyte (PE) with hydrodynamic interactions. Using dissipative particle dynamics with a bead-spring PE model, long-range electrostatics and explicit ions we examine how…
We use molecular dynamics simulations of the primitive model of electrolytes to study the ionic structure in aqueous monovalent electrolyte solutions confined by charged planar interfaces over a wide range of electrolyte concentration,…
We have developed a multi-scale model for organic-inorganic hybrid perovskites (HPs) that applies quantum mechanical (QM) calculations of small HP supercell models to large coarse-grained structures. With a mixed quantum-classical hopping…
The complexation of a polyelectrolyte with an oppositely charged spherical macroion is studied for both salt free and salty solutions. When a polyelectrolyte winds around the macroion, its turns repel each other and form an almost…
Rare earth cerium oxide (ceria) nanoparticles are stabilized using end-functional phosphonated-PEG oligomers. The complexation process and structure of the resulting hybrid core-shell singlet nanocolloids are described, characterized and…
We consider an electron-phonon system in two and three dimensions on square, hexagonal and cubic lattices. The model is a modification of the standard Holstein model where the optical branch is appropriately curved in order to have a…
In this work the problem of characterizing matrix material structure from embedded electron spin decoherence is studied both theoretically and experimentally. Theoretical calculation using nuclear spin bath model and cluster correlation…
Inspired by recent experiments and simulations on pattern formation in biomolecules by optical tweezers, a theoretical description based on reference interaction site model (RISM) integral equation method is developed to calculate the…
Solid polymer electrolytes exhibit ion conduction and high mechanical properties, thus are promising materials for future energy storage devices. The ion conductivity in an SPE is intricately connected to salt ion distribution in the…
We study theoretically using scaling arguments the behavior of polyelectrolyte gels in poor solvents. Following the classical picture of Katchalsky, our approach is based on single chain elasticity but it accounts for the recently proposed…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Membranes consist of pores and the walls of these pores are often charged. In contact with an aqueous solution, the pores fill with water and ions migrate from solution into the pores until chemical equilibrium is reached. The distribution…
We combine small angle scattering experiments and simulations to investigate the internal structure and interactions of composite Poly(N-isopropylacrylamide)-Poly(ethylene glycol) (PNIPAM-PEG) microgels. At low temperatures the…