相关论文: The kinetics of the ice-water interface from ab in…
One of water's unsolved puzzles is the question of what determines the lowest temperature to which it can be cooled before freezing to ice. The supercooled liquid has been probed experimentally to near the homogeneous nucleation temperature…
Water famously expands upon freezing, foreshadowed by a negative coefficient of expansion of the liquid at temperatures close to its freezing temperature. These behaviors, and many others, reflect the energetic preference for local…
With climate modeling predicting a raise of at least 2 C by year 2100, the fate of ice has become a serious concern, but we still do not understand how ice grows (or melts). In the atmosphere, crystal growth rates of basal and prismatic…
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…
In this work, we conducted molecular dynamics simulations to study the fracture mechanism of ice crystals in a bulk phase and at ice-ice interfaces at the atomistic scale. We show that there exists a narrow disordered interfacial layer…
Motivated by recent experiments of motile bacteria crossing liquid-liquid interfaces of isotropic- nematic coexistence (Cheon et al., Soft Matter 20: 7313-7320, 2024), we study the dynamics of prolate microswimmers traversing clean…
In this work, we evaluate by means of computer simulations the rate for ice homogeneous nucleation for several water models such as TIP4P, TIP4P/2005,TIP4P/ICE, and mW (following the same procedure as in Sanz et al. [J. Am. Chem. Soc.135,…
This monograph reviews our current understanding of the physical dynamics of ice crystal growth, focusing on the spontaneous formation of complex structures from water vapor (called snow crystals) as a function of temperature,…
Water ice is abundant in protoplanetary disks. Its sticking properties are therefore important during phases of collisional growth. In this work, we study the sticking and rolling of 1.1 mm ice grains at different temperatures. We find a…
Water freezing in particle suspensions widely exists in nature. As a typical physical system of free boundary problem, the spatiotemporal evolution of the solid/liquid interface not only origins from phase transformation but also from…
We use computer simulations to investigate the effect of salt on homogeneous ice nucleation. The melting point of the employed solution model was obtained both by direct coexistence simulations and by thermodynamic integration from previous…
Iceberg meltwater is a critical freshwater flux from the cryosphere to the oceans. Global climate simulations therefore require simple and accurate parameterisations of iceberg melting. Iceberg shape is an important but often neglected…
I examine a variety snow crystal growth experiments performed at temperatures near -2 C, as a function of supersaturation, background gas pressure, and crystal morphology. Although the different experimental data were obtained using quite…
We present a large-scale molecular dynamics study of nematic-paranematic interfaces under shear. We use a model of soft repulsive ellipsoidal particles with well-known equilibrium properties, and consider interfaces which are oriented…
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
The properties of water ice at megabar pressure are characterized with ab initio computer simulations. The focus lies on the metallic Cmcm phase and its insulating distorted analogue with Pnma symmetry. Both phases were recently predicted…
Using statistical field theory supplemented with molecular dynamics simulations, we consider premelting on the surface of ice as a generic consequence of broken hydrogen bonds at the boundary between the condensed and gaseous phases. A…
An established procedure for the estimation of ice-water interfacial energy based on evaluation of the slope of the experimental ice nucleation rate data versus scaled temperature is critically analyzed in this work. An inconsistent…
Sea ice is a mushy layer, a porous material whose properties depend on the relative proportions of solid and liquid. The growth of sea ice is governed by heat transfer through the ice together with appropriate boundary conditions at the…
Ice Ih has been studied by path-integral molecular dynamics simulations, using the effective q-TIP4P/F potential model for flexible water. This has allowed us to analyze finite-temperature quantum effects in this solid phase from 25 to 300…