相关论文: System size dependence of hydration shell occupanc…
Within the quasichemical approach, the hydration free energy of an ion is decomposed into a chemical term accounting for ion specific ion-water interactions within the coordination sphere and nonspecific contributions accounting for packing…
In this work, we perform a comparative study of the size dependence of diffusion of charged and neutral solutes in water. The neutral solute in water shows a nonmonotonicity in the size dependence of diffusion. This is usually connected to…
A theoretical approach is developed to quantify hydrophobic hydration and interactions on a molecular scale, with the goal of gaining insight into the molecular origins of hydrophobic effects. The model is based on the fundamental relation…
Using computer simulations, we validate a simple free energy model that can be analytically solved to predict the equilibrium size of self-limiting clusters of particles in the fluid state governed by a combination of short-range attractive…
We consider the symmetric simple exclusion with open boundaries that are in contact with particle reservoirs at different densities. The reservoir densities changes at a slower time scale with respect to the natural time scale the system…
In this Letter we investigate the mechanism for overcharging of a single spherical colloid in the presence of aqueous salts within the framework of the primitive model by molecular dynamics (MD) simulations as well as integral-equation…
The aversion of hydrophobic solutes for water drives diverse interactions and assemblies across materials science, biology and beyond. % Here, we review the theoretical, computational and experimental developments which underpin a…
We study the evolution of dynamic fluctuations averaged over different space lengths and time scales to characterize spatially and temporally heterogeneous behavior of TIP4P/2005 water in liquid and supercooled states. Analysing a million…
We simulate the space-time dynamics of high-energy collisions based on a microscopic kinetic description, in order to determine the range of applicability of an effective description in relativistic viscous hydrodynamics. We find that…
Nanoscopic pores are used in various systems to attract nanoparticles. In general the behaviour is a result of two types of interactions: the material specific affinity and the solvent-mediated influence also called the depletion force. The…
Clathrate hydrates are vital in energy research and environmental applications. Understanding their stability is crucial for harnessing their potential. In this work, we employ direct coexistence simulations to study finite-size effects in…
Free energies of ionic solvation calculated from computer simulations exhibit a strong system size dependence. We perform a finite-size analysis based on a dielectric-continuum model with periodic boundary conditions. That analysis results…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
We study the intrinsic nature of the finite system-size effect in estimating shear viscosity of dilute and dense fluids within the framework of the Green-Kubo approach. From extensive molecular dynamics simulations, we observe that the size…
A comprehensive, semi-quantitative model for the thermodynamics of hydrophobic solvation is presented. The model is based on a very simple premise suggested by the scaled particle theory and treats both solute and solvent molecules as hard…
Molecular dynamics simulations are performed for a supercooled simple liquid with changing the system size from N=108 to $10^4$ to examine possible finite-size effects. Although almost no systematic deviation is detected in the static pair…
It is well-known that the architecture of macromolecules plays an important role in the hydrodynamics and viscosity of its semi-diluted solutions. However, the systematic study of the rheology of macromolecules with complex topology, such…
Hydrodynamics provides a concise but powerful description of long-time and long-distance physics of correlated systems out of thermodynamic equilibrium. Here we construct hydrodynamic equations for nonrelativistic particles with a…
The HO$^-$(aq) ion participates in myriad aqueous phase chemical processes of biological and chemical interest. A molecularly valid description of its hydration state, currently poorly understood, is a natural prerequisite to modeling…
From pasta to biological tissues to contact lenses, gel and gel-like materials inherently soften as they swell with water. In dry, low-relative-humidity environments, these materials stiffen as they de-swell with water. Here, we use…