相关论文: Premelting, fluctuations and coarse-graining of wa…
The ice-rubber interface is critical in applications such as tires and shoe outsoles, yet its molecular tribology remains unclear. Using all-atom molecular dynamics simulations, we studied premelting layers at the basal face of ice in…
Freezing of polymer solutions has been extensively investigated from many aspects, especially the complex pattern formation. The cell/dendrite micro-structures are believed to be in the type of diffusion-induced M-S instability. However,…
We consider the interplay of thermal fluctuations and shear on the surface of the domains in various systems coarsening under an imposed shear flow. These include systems with nonconserved and conserved dynamics, and a conserved order…
The first paper of this series [J. Chem. Phys. 158, 034103 (2023)] demonstrated that excess entropy scaling holds for both fine-grained and corresponding coarse-grained (CG) systems. Despite its universality, a more exact determination of…
Context. Interstellar surface chemistry is a complex process that occurs in icy layers accumulated onto grains of different sizes. Efficiency of surface processes often depends on the immediate environment of adsorbed molecules. Aims. We…
Heterogeneous ice growth exhibits a maximum in freezing rate arising from the competition between kinetics and the thermodynamic driving force between the solid and liquid states. Here, we use molecular dynamics simulations to elucidate the…
Soft solids and their surface deformations control the response of many natural and artificial systems. Yet, their underlying properties are vigorously debated, particularly for polymer networks. While molecular-scale theories predict no…
We describe a molecular dynamics framework for the direct calculation of the short-ranged structural forces underlying grain-boundary premelting and grain-coalescence in solidification. The method is applied in a comparative study of (i) a…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
Context. The study of the snow line is an important topic in several domains of astrophysics, and particularly for the evolution of proto-stellar environments and the formation of planets. Aims. The formation of the first layer of ice on…
We present a new model of surface transport in premelted films that is applicable to a wide range of materials close to their melting point. We illustrate its use by applying it to the evolution of a grain boundary groove in a high vapour…
Premelting plays a key role across physics, chemistry, materials and biology sciences but remains poorly understood at the atomic level due to surface characterization limitations. We report the discovery of a novel amorphous ice layer…
We poorly understand the macroscopic properties of complex fluids and of amorphous bodies in general. This is mainly due to the interplay between phenomena at different levels and length-scales. In particular, it is not necessarily true…
Hypothesis Roughening transitions at solid-liquid interfaces govern crystal morphology in diverse systems. In ice crystallization, these transitions control interfacial faceting and surface kinetics. Faceted morphologies are often…
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it…
Liquid salty micro-channels (brine) between growing ice platelets in sea ice are an important habitat for $CO_2$ - binding microalgaea with great impact on polar ecosystems. The structure formation of ice platelets is microscopically…
I describe a semi-empirical molecular model of the surface attachment kinetics governing ice crystal growth from water vapor as a function of temperature, supersaturation, and crystal mesostructure. An important new hypothesis in this model…
The results obtained from molecular dynamics simulations of the friction at an interface between polymer melts and weakly attractive crystalline surfaces are reported. We consider a coarse-grained bead-spring model of linear chains with…
The crystal-melt interfaces of a binary hard-sphere fluid mixture in coexistence with a single-component hard-sphere crystal is investigated using molecular-dynamics simulation. In the system under study, the fluid phase consists of a…
Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice…