Related papers: Bayesian unsupervised learning reveals hidden stru…
An outstanding problem in heavy-ion collisions is the inability for models to accurately describe ultra-central experimental flow data, despite that being precisely the regime where a hydrodynamic description should be most applicable. We…
Understanding the substructure of atomic nuclei, particularly the clustering of nucleons inside them, is essential for comprehending nuclear dynamics. Various cluster configurations can emerge depending on excitation energy, the number and…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…
Electronic charge delocalization on the molecular backbones of ionic liquid-forming ions substantially impacts their molecular polarizabilities. Density functional theory calculations of polarizabilities and volumes of many cations and…
We present a nonlocal electrostatic formulation of nonuniform ions and water molecules with interstitial voids that uses a Fermi-like distribution to account for steric and correlation effects in electrolyte solutions. The formulation is…
Solutions to the complementarity problem constructed in [1], generally, possess non-zero total charge. In natural sciences, bodies possessing non-zero total charge (ions and similar object) are considered as specific objects. Bodies…
We study the role of ionic correlations on the electroosmotic flow in planar double-slit channels, without salt. We propose an analytical theory, based on recent advances in the understanding of correlated systems. We compare the theory…
We theoretically study electrostatic properties of electric double layer using a generalized Poisson-Boltzmann approach taking into account the orientational ordering of water dipoles and the excluded volume effect of water molecules as…
Experiments using the Surface Force Apparatus (SFA) have found anomalously long ranged charge-charge underscreening in concentrated salt solutions. Meanwhile, theory and simulations have suggested ion clustering to be the possible origin of…
According to classical electrolyte theories interactions in dilute (low ion density) electrolytes decay exponentially with distance, with the Debye screening length the characteristic length-scale. This decay length decreases monotonically…
Constant temperature molecular dynamics simulations were used to study solutions of flexible polyelectrolyte chains at nonzero concentrations with explicit counterions and unscreened coulombic interactions. Counterion condensation, measured…
We study theoretically a gas consisting of charged bosons (ions) over the flat dielectric surface at low temperatures and its tendency to form a state with a Bose-Einstein condensate. For the stability of a system, an additional external…
Solvation free energy is an important quantity in Computational Chemistry with a variety of applications, especially in drug discovery and design. The accurate prediction of solvation free energies of small molecules in water is still a…
The structures of dilute electrolyte solutions close to non-uniformly charged planar substrates are systematically studied within the entire spectrum of microscopic to macroscopic length scales by means of a unified classical density…
The propensity for ion-pairing can often dictate the thermodynamic and kinetic properties of electrolyte solutions. Fast and accurate estimates of ion-pairing can thus be extremely valuable for supplementing design and screening efforts for…
We investigate electrostatic stability of charged droplets, modeled as permeable, charged spheres, and their encapsidation in thin, arbitrarily charged nano-shells, immersed in a neutralizing asymmetric electrolyte background. The latter…
We consider a one-dimensional model allowing analytical derivation of the effective interactions between two charged colloids. We evaluate exactly the partition function for an electroneutral salt-free suspension with dielectric jumps at…
We present a scaling view of underscreening observed in salt solutions in the range of concentrations greater than about 1M, in which the screening length increases with concentration. The system consists of hydrated clusters of positive…
We study a classical system of identically charged counter-ions near a planar wall carrying a uniform surface charge density. The equilibrium statistical mechanics of the system depends on a single dimensionless coupling parameter. A new…
Electrostatic interactions provide a convenient way to modulate interactions between nanoparticles, colloids, and biomolecules because they can be adjusted by the solution pH or salt concentration. While the presence of salt provides an…