相关论文: System size dependence of hydration shell occupanc…
The expression of the free energy of a liquid in terms of an explicit decomposition of the particle configurations into local coordination clusters is examined. We argue that the major contribution to the entropy associated with structural…
Using molecular simulation, we study the nucleation process from supercooled liquid alloys of Cu and Pd. The simulations reveal a complex interplay between the size of the crystal nucleus and its composition that greatly impacts the…
An understanding of density fluctuations in bulk water has made significant contributions to our understanding of the hydration and interactions of idealized, purely repulsive hydrophobic solutes. To similarly inform the hydration of…
A central question concerning glass-formation has been what governs the kinetic arrest of the quenched liquid - cooling reduces the thermal energy which molecules need to surmount local potential barriers, while the accompanying volume…
Invariance properties of physical systems govern their behavior: energy conservation in turbulence drives a wide distribution of energy among modes, observed in geophysical or astrophysical flows. In ideal hydrodynamics, the role of…
Cavitation, the formation of vapor bubbles in metastable liquids, is highly sensitive to nanoscale surface defects. Using molecular dynamics simulations and classical nucleation theory, we show that pure water confined within defect-free…
The solvation of charged, nanometer-sized spherical solutes in water, and the effective, solvent-induced force between two such solutes are investigated by constant temperature and pressure Molecular Dynamics simulations of model solutes…
Small thermodynamic systems exhibit peculiar behavior different from that observed in long-scale systems. Non-equilibrium processes taking place in those systems are strongly influenced by the presence of fluctuations which can be large.…
We obtain the hydrodynamic limit of one-dimensional interacting particle systems describing the macroscopic evolution of the density of mass in infinite volume from the microscopic dynamics. The processes are weak pertubations of the…
We advocate for a holographic definition of thermodynamic pressure and volume for black holes based on quasi-local gravitational thermodynamics. When a black hole is enclosed by a finite timelike boundary, York's quasi-local first law…
The equation of the density field of an assembly of macroscopic particles advected by a hydrodynamic flow is derived from the microscopic description of the system. This equation allows to recognize the role and the relative importance of…
Metabolic substrates, such as oxygen and glucose, are rapidly delivered to the cell through filtration across microvessels walls. Modelling this important process is complicated by the coupling between flow and transport equations, which…
A 'splash' is usually heard when a solid body enters water at large velocity. This phenomena originates from the formation of an air cavity resulting from the complex transient dynamics of the free interface during the impact. The classical…
How condensed-matter simulations depend on the number of molecules being simulated ($N$) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and $2d$-IR experiments on…
In this work I have studied the effect of disorder and system size in fiber bundle model with a certain range of stress redistribution. The strength of the bundle as well as the failure abruptness is observed with varying disorder, stress…
The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with an ab initio approach, including contributions of H vibrations. Atomistic simulations within the density functional…
Wetting and drying of a rigid substrate by a Lennard-Jones fluid in molecular dynamics simulations is reported. The size of the substrate particles, being smaller than the fluid particles in former simulations, is now taken to be equal to,…
Using molecular dynamics simulations we investigate the finite-size dependence of the dynamical properties of a diatomic supercooled liquid. The simplicity of the molecule permits us to access the microsecond time scale. We find that the…
The interactions of hydrated ions with solution and interface partners are strong on a chemical energy scale. Here, we test the foremost \textit{ab initio theory} for evaluation of hydration free energies of ions, namely,…
Quantifying wettability at the nanoscale remains challenging, as macroscopic contact-angle measurements fail to capture the molecular interactions that define hydrophilic and hydrophobic behavior. We derive an analytical relation linking…