相关论文: System size dependence of hydration shell occupanc…
Biological cells and synthetic analogues use liquid-liquid phase separation to dynamically compartmentalize their environment for various applications. In many cases, multiple droplets need to coexist, and their size needs to be controlled,…
For a distinguished water molecule, the solute water, we assess the contribution of each coordination state to its excess chemical potential, using a molecular aufbau approach. In this approach, we define a coordination sphere, the…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
A new type of a capacitor with a very high volumetric capacitance is proposed. It is based upon the known phenomenon of a sharp increase of the dielectric constant of the metal-insulator composite in the vicinity of the percolation…
The flow of frictionless granular particles is studied with stress-controlled discrete element modeling simulations for systems varying in size from 300 to 100,000 particles. The volume fraction and shear stress ratio $\mu$ are relatively…
We incorporate the role of free volume in the density function of the amorphous structure and study its effects on the stability of such structures. The Density Functional Theory is used to explore this ``Free Volume Model'' of the…
Osmosis plays a central role in the function of living and soft matter systems. While the thermodynamics of osmosis is well understood, the underlying microscopic dynamical mechanisms remain the subject of discussion. Unraveling these…
We derive hydrodynamics of a prototypical one dimensional model, having variable-range hopping, which mimics passive diffusion and ballistic motion of active, or self-propelled, particles. The model has two main ingredients - the hardcore…
On a basis of a two-length scale description of hydrophobic interactions we develop a continuous self-consistent theory of solute-water interactions which allows to determine a hydrophobic layer of a solute molecules of any geometry with…
Superhydrophobicity is connected to the presence of gas pockets within surface asperities. Upon increasing the pressure this "suspended" state may collapse, causing the complete wetting of the rough surface. In order to quantitatively…
Manipulation of the charge of the dielectric interface between two bulk liquids not only enables the adjustment of the interfacial tension but also controls the storage capacity of ions in the ionic double layers adjacent to each side of…
We propose a continuum model to describe the molecular alignment in thin nematic shells. By contrast with previous accounts, the two-dimensional free energy, aimed at describing the physics of thin films of nematics deposited on curved…
Accurate predictions of the hydration free energy for anions typically have been more challenging than for cations. Hydrogen bond donation to the anion in hydrated clusters such as $\mathrm{F(H_2O)}_n{}^-$ can lead to delicate structures.…
On the basis of the thermodynamic theory of the excluded volume effects, we show that the size exponent varies abruptly, depending on the change of the segment concentration. For linear polymers, the exponent changes discontinuously from…
We study the role of surface topology, surface chemistry, and wall superheat temperature on the onset of boiling, bubble nucleation and growth, and the possible formation of an insulating vapour film by means of large-scale MD simulations.…
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 the transient bubbles that spontaneously appear in a simple liquid using molecular simulations. The objective is to deduce the free-energy of formation of the bubbles $W(s)$ from the bubble size distribution $p(s)$ through…
The self-similar decay of energy in a turbulent flow is studied in direct numerical simulations with and without rotation. Two initial conditions are considered: one non-helical (mirror-symmetric), and one with maximal helicity. The results…
We introduce a simulation technique to compute the free energy difference between two hydrate structures of different stoichiometry connected to a reservoir of gas molecules at a prescribed pressure. The method permits the determination of…
Experimental studies on ion-water clusters have provided insights into the microscopic aspects of hydration phenomena. One common view is that extending those experimental studies to larger cluster sizes would give the single ion absolute…