相关论文: Premelting, fluctuations and coarse-graining of wa…

We review some recent coarse-graining and multi-scale methods, but also put forward some new ideas for addressing such issues. We find that, if one is guided by nonequilibrium statistical mechanics and thermodynamics, it is possible to…

We report results of long timescale adaptive kinetic Monte Carlo simulations aimed at identifying possible molecular reordering processes on both proton-disordered and ordered (Fletcher) basal plane (0001) surfaces of hexagonal ice. The…

Understanding the structure and dynamics of liquids is pivotal for the study of larger spatiotemporal processes, especially in glass-forming materials at low temperatures. Density scaling, observed in many molecular systems through…

Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is…

Models and observations suggest that ice-particle aggregation at and beyond the snowline dominates the earliest stages of planet-formation, which therefore is subject to many laboratory studies. However, the pressure-temperature gradients…

Self-propelled particles can undergo complex dynamics due to a range of bulk and surface interactions. When a particle is embedded in a host solid near its bulk melting temperature, the latter may melt at the surface of the former in a…

Experiments and computer simulations have established that liquid water's surfaces can deviate in important ways from familiar bulk behavior. Even in the simplest case of an air-water interface, distinctive layering, orientational biases,…

Using Lifshitz theory we assess the role of van der Waals forces at interfaces of ice and water. The results are combined with measured structural forces from computer simulations to develop a quantitative model of the surface free energy…

Understanding the wetting properties of premelting films requires knowledge of the film's equation of state, which is not usually available. Here we calculate the disjoining pressure curve of premelting films, and perform a detailed…

Using molecular dynamics simulations and methods of importance sampling, we study the thermodynamics and dynamics of sodium chloride in the aqueous premelting layer formed spontaneously at the interface between ice and its vapor. We uncover…

Molecular disordering of the ice surface occurs below the bulk melting temperature of 273 K, termed surface premelting. The top-most molecular layer begins gradually premelting at 200 K, and has been linked to its low coefficient of…

Complex fluids exhibit structure on a wide range of length and time scales, and hierarchical approaches are necessary to investigate all facets of their often unusual properties. The study of idealized coarse-grained models at different…

The premelting of ice is well known, but little is known about how the premelted and solid surfaces convert to each other. In this work, the transition dynamics between two phases are revealed with large-scale molecular dynamics…

We propose a highly coarse-grained simulation model for crystalline polymer solids with crystalline lamellar structures. The mechanical properties of a crystalline polymer solid are mainly determined by the crystalline lamellar structures.…

The origin of ice slipperiness has been a matter of great controversy for more than a century, but an atomistic understanding of ice friction is still lacking. Here, we perform computer simulations of an atomically smooth substrate sliding…

We present a novel thermodynamically guided, low-noise, time-scale bridging, and pertinently efficient strategy for the dynamic simulation of microscopic models for complex fluids. The systematic coarse-graining method is exemplified for…

A long controversy of ice lensing exists in the research of frost heave. By elucidating the mechanical and thermodynamics equilibria at the interface, we present the thermodynamics of the water/ice interface from macroscale to microscale…

We present a molecular dynamics based method for computing accurately short-range structural forces resulting from the overlap of spatially diffuse solid-liquid interfaces at wetted grain boundaries close to the melting point. The method is…

Grain Boundaries (GB) whose energy is larger than twice the energy of the solid/liquid interface exhibit the premelting phenomenon, for which an atomically thin liquid layer develops at temperatures slightly below the bulk melting…

Ice melting into saline water plays a fundamental role in the dynamics near the ice-ocean interface in polar oceans. The physics of ice melting involves a non-trivial interplay between thermodynamics at the interface, hydrodynamic transport…