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Employing smart Monte Carlo sampling techniques within the grand canonical ensemble, we investigate the properties of water at a model hydrophobic substrate. By reducing the strength of substrate-water attraction we find that fluctuations…

Simulations of water near extended hydrophobic spherical solutes have revealed the presence of a region of depleted density and accompanying enhanced density fluctuations.The physical origin of both phenomena has remained somewhat obscure.…

We show in detail how three one-body fluctuation profiles, namely the local compressibility, the local thermal susceptibility, and the reduced density, can be obtained from a statistical mechanical many-body description of classical…

We investigate the suitability of the local compressibility chi(z) as a measure of the solvophobicity or hydrophobicity of a substrate. Defining the local compressibility as the derivative of the local one-body density w.r.t. the chemical…

We investigate the origin of the density depletion and enhanced density fluctuations that occur in water in the vicinity of an extended hydrophobic solute. We argue that both phenomena are remnants of the critical drying surface phase…

We investigate density fluctuations in a liquid close to a solvophobic substrate at which a surface critical drying transition occurs. Using classical density functional theory, we determine three measures of the spatial extent and strength…

We use molecular dynamics simulations of the SPC-E model of liquid water to derive probability distributions for water density fluctuations in probe volumes of different shapes and sizes, both in the bulk as well as near hydrophobic and…

Three one-body profiles that correspond to local fluctuations in energy, in entropy, and in particle number are used to describe the equilibrium properties of inhomogeneous classical many-body systems. Local fluctuations are obtained from…

Using classical density functional theory (DFT) we calculate the density profile $\rho({\mathbf r})$ and local compressibility $\chi({\mathbf r})$ of a simple liquid solvent in which a pair of blocks with (microscopic) rectangular…

The free energetics of water density fluctuations near a surface, and the rare low-density fluctuations in particular, serve as reliable indicators of surface hydrophobicity; the easier it is to displace the interfacial waters, the more…

We describe the relation between the isothermal atomic compressibility and density fluctuations in mixtures of two-component fermions with population or mass imbalance. We derive a generalized version of the fluctuation-dissipation theorem…

We introduce and investigate the stochastic dynamics of the density of local extrema (minima and maxima) of non-equilibrium surface fluctuations. We give a number of exact, analytic results for interface fluctuations described by linear…

Water density fluctuations are an important statistical mechanical observable that is related to many-body correlations, as well as hydrophobic hydration and interactions. Local water density fluctuations at a solid-water surface have also…

The standard definition of particle number fluctuations based on point-like particles neglects the excluded volume effect. This leads to a large and systematic finite-size scaling and an unphysical surface term in the isothermal…

The local number variance associated with a spherical sampling window of radius $R$ enables a classification of many-particle systems in $d$-dimensional Euclidean space according to the degree to which large-scale density fluctuations are…

Monte Carlo simulations within the grand canonical ensemble are used to explore the liquid-vapour coexistence curve and critical point properties of the Lennard-Jones fluid. Attention is focused on the joint distribution of density and…

When fluids are confined in nanopores, many of their properties deviate from bulk. These include bulk modulus, or compressibility, which determines the mechanical properties of fluid-saturated porous solids. Such properties are of…

Hydrophobic effects drive diverse aqueous assemblies, such as micelle formation or protein folding, wherein the solvent plays an important role. Consequently, characterizing the free energetics of solvent density fluctuations can lead to…

The correlations of the fluctuating stress tensor are calculated in an equilibrium molecular-dynamics simulation of a Lennard--Jones liquid. We define a coarse-grained local stress tensor which can be calculated numerically and which allows…

The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…