相关论文: System size dependence of hydration shell occupanc…
We present a statistical field theory to describe large length scale effects induced by solutes in a cold and otherwise placid liquid. The theory divides space into a cubic grid of cells. The side length of each cell is of the order of the…
We consider the question of growth of high order Sobolev norms of solutions of the conservative surface quasi-geostrophic equation. We show that if $s>0$ is large then for every given $A$ there is exist small in $H^s$ initial data such that…
This paper reviews the molecular theory of hydrophobic effects relevant to biomolecular structure and assembly in aqueous solution. Recent progress has resulted in simple, validated molecular statistical thermodynamic theories and…
When a hydrophilic solute in water is suddenly turned into a hydrophobic species, for instance, by photoionization, a layer of hydrated water molecules forms around the solute on a time scale of a few picoseconds. We study the dynamic…
At its core, hydrodynamics is a many-body low-energy effective theory for the long-wavelength, long-timescale dynamics of conserved charges in systems close to thermodynamic equilibrium. It has a wide range of applications spanning from…
We study the chemical potential of water as a function of charge based on perturbation theory. By calculating the electrostatic-energy fluctuations of two states (fully charged and uncharged) we are able to determine accurate values for the…
For a small system the coupling to a reservoir causes energy shifts as well as transitions between the system's energy levels. We show for a general stationary situation that the energy shifts can essentially be reduced to the relaxation…
Subsurface porous rocks have the potential to store large volumes of hydrogen (H$_2$) required for transitioning towards a H$_2$-based energy future. Understanding the flow and trapping behavior of H$_2$ in subsurface storage systems, which…
The physics of air-water interfaces plays a central role in modern theories of the hydrophobic effect. Implementing these theories, however, has been hampered by the difficulty of addressing fluctuations in the shape of such soft…
Biomolecular condensates are complex droplets comprising diverse molecules that interact using various mechanisms. Condensation is often driven by short-ranged attraction, but net charges can also mediate long-ranged repulsion. Using…
We study the influence of the system size on various static and dynamic properties of a supercooled binary Lennard-Jones liquid via computer simulations. In this way, we demonstrate that the treatment of systems as small as N=65 particles…
An accurate description of the structure and dynamics of interfacial water is essential for phospholipid membranes, since it determines their function and their interaction with other molecules. Here we consider water confined in stacked…
Lipid bilayer membranes have a native (albeit small) permeability for water molecules. Under an external load, provided that the bilayer structure stays intact and does not suffer from poration or rupture, a lipid membrane deforms and its…
We carry out overdamped simulations in a simple model of jamming - a collection of bi-disperse soft core frictionless disks in two dimensions - with the aim to explore the finite size dependence of different quantities, both the relaxation…
We discuss the question of how the number of dimensions of space and time can influence the equilibrium configurations of stars. We find that dimensionality does increase the effect of mass but not the contribution of the pressure, which is…
We present a phenomenological, model-free theory for the large-distance hydrodynamic response of a viscous fluid hosting colloidal particles. The flow of the host fluid is affected by the presence of the particles, thus reflecting their…
A high level polarizable force field is used to study the temperature dependence of hydrophobic hydration of small-sized molecules from computer simulations. Molecular dynamics (MD) simulations of liquid water at various temperatures form…
The properties of liquid dispersions, such as foams or emulsions, depend strongly on the volume fraction $\phi$ of the continuous phase. Concentrating on the example of foams, we show experimentally and theoretically that $\phi$ may be…
A non-expanded theory is used for dispersion potentials between atoms and ions dissolved in a medium. The first-order dispersion interaction between two atoms in an excited state must account for the fact that the two atoms are coupled via…
Molecular dynamics simulations of water with both multi-Kr and single Kr atomic solutes are carried out to implement quasi-chemical theory evaluation of the hydration free energy of Kr(aq). This approach obtains free energy differences…