Related papers: An Analysis of the Thermodynamics of Hydrophobic S…
We address the question of the dependence of the fragility of glass forming supercooled liquids on the softness of an interacting potential by performing numerical simulation of a binary mixture of soft spheres with different power n of the…
For a first principles understanding of macromolecular processes, a quantitative understanding of the underlying free energy landscape and in particular its entropy contribution is crucial. The stability of biomolecules, such as proteins,…
We study autocorrelation functions of energy, heat and entropy densities obtained by molecular dynamics simulations of supercritical Ar and compare them with the predictions of the hydrodynamic theory. It is shown that the predicted by the…
A theory accounting for the dynamical aspects of the superfluid response of one dimensional (1D) quantum fluids is reported. In long 1D systems the onset of superfluidity is related to the dynamical suppression of quantum phase slips at low…
Smoothed particle hydrodynamics (SPH) is developed for modelling of melting and solidification. Enthalpy method is used to solve heat conduction equations which involved moving interface between phases. At first, we study the melting of…
A model of protein-ligand binding kinetics in which slow solvent dynamics results from hydrophobic drying transitions is investigated. Molecular dynamics simulations show that solvent in the receptor pocket can fluctuate between wet and dry…
Solvation of small and large clusters are studied by simulation, considering a range of solvent-solute attractive energy strengths. Over a wide range of conditions, both for solvation in the Lennard-Jones liquid and in the SPC model of…
We study experimentally the enhancement of splashing due to solidification. Investigating the impact of water drops on dry smooth surfaces, we show that the transition velocity to splash can be drastically reduced by cooling the surface…
The hydrodynamics for a gas of hard-spheres which sometimes experience inelastic collisions resulting in the loss of a fixed, velocity-independent, amount of energy $\Delta $ is investigated with the goal of understanding the coupling…
Using concepts from perturbation and local molecular field theories of liquids we divide the potential of the SPC/E water model into short and long ranged parts. The short ranged parts define a minimal reference network model that captures…
The smoothed particle hydrodynamics (SPH) method has been increasingly used to study fluid problems in recent years; but its computational cost can be high if high resolution is required. In this study, an adaptive resolution method based…
The tendency of amphiphilic molecules to form micelles in aqueous solution is a consequence of the hydrophobic effect. The fundamental difference between micelle assembly and macroscopic phase separation is the stoichiometric constraint…
Despite decades of intense study, the mechanisms underlying the extraordinary dynamics of supercooled liquids as they approach the glass transition remain, at best, mis-characterized, and at worst, misunderstood. A long standing endeavor is…
We perform numerical simulations to study the dynamics of the entry of hydrophobic spheres in a pool of water using ANSYS. To track the air-water interface during the translation of the sphere in the pool of water, we use the volume of…
We use direct numerical simulations to investigate the interaction between the temperature field of a fluid and the temperature of small particles suspended in the flow, employing both one and two-way thermal coupling, in a statistically…
Thermodynamics tells us to expect underwater contact between two hydrophobic surfaces to result in stronger adhesion compared to two hydrophilic surfaces. However, presence of water changes not only energetics, but also the dynamic process…
The description of molecular motion by macroscopic hydrodynamics has a long and continuing history. The Stokes-Einstein relation between the diffusion coefficient of a solute and the solvent viscosity predicted using macroscopic continuum…
Thermophoresis is the process of particles moving along a temperature gradient in thermodynamic systems. Even though it has been studied for over 150 years, there is neither a complete theoretical description of thermophoresis in liquids…
Current major approaches to access surface hydrophobicity include directly introducing hydrophobic nonpolar groups/molecules into surface or elaborately fabricating surface roughness. Here, for the first time, molecular dynamics simulations…
Hydrodynamic behavior is a general feature of interacting systems with many degrees of freedom constrained by conservation laws. To date hydrodynamic scaling in relativistic quantum systems has been observed in many high energy settings,…