Related papers: The kinetics of the ice-water interface from ab in…
The kinetic energy of H and O nuclei has been studied by path integral molecular dynamics simulations of ice Ih and water at ambient pressure. The simulations were performed by using the q-TIP4P/F model, a point charge empirical potential…
Water-ice systems undergoing melting develop complex spatio-temporal interface dynamics and a non-trivial temperature field. In this contribution, we present computational aspects of a recently conducted validation study that aims at…
We describe how surface interactions can affect the growth of ice crystal facets in contact with a substrate by lowering the normal nucleation barrier on the ice surface. We also describe how the resulting enhanced growth rates can produce…
Hydrodynamic flow can have complex and far-reaching consequences on the rate of homogenous nucleation. We present a general formalism for calculating the nucleation rates of simply sheared systems. We have derived an extension to the…
In this study, we employ molecular simulations to investigate the enhancement in thermal conductance at the solid/liquid interface in the presence of a meniscus reported previously (Klochko et al., Phys. Chem. Chem. Phys. 25(4):3298-3308,…
Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, even understanding the basic properties of nano-confined water…
The formation, deformation, and break-up of liquid interfaces are ubiquitous phenomena in nature. In the present article we discuss the deformation of a liquid interface produced by optical radiation forces. Usually, the bending of such an…
We reanalyzed the measurements made by Asakawa et al. [1] of the growth velocities of single-molecule-high steps on basal ice surfaces, as we believe the authors made a number of incorrect assumptions regarding ice growth parameters and…
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…
The isotope effect in the melting temperature of ice Ih has been studied by free energy calculations within the path integral formulation of statistical mechanics. Free energy differences between isotopes are related to the dependence of…
In this paper we study the structure of the ice/vapor interface in the neighborhood of the triple point for the TIP4P/2005 model. We probe the fluctuations of the ice/film and film/vapor surfaces that separate the liquid film from the…
One of the important factors governing the growth morphology of materials is the interface kinetic coefficient \mu, which is the proportionality constant between the velocity of solid-liquid interface and undercooling. We employ…
We present a study on the melting dynamics of neighbouring ice bodies by means of idealised simulations, focusing on collective effects, with the goal of obtaining fundamental insight into how collective interactions influence the melting…
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…
Motivated by an experimental finding on the density of supercooled water at high pressure [O. Mishima, J. Chem. Phys. 133, 144503 (2010)] we performed atomistic molecular dynamics simulations study of bulk water in the isothermal-isobaric…
Freezing in the vicinity of water-vapor interfaces is of considerable interest to a wide range of disciplines, most notably the atmospheric sciences. In this work, we use molecular dynamics and two advanced sampling techniques, forward flux…
We present evidence that the prismatic and secondary prism facets of ice-I$_\mathrm{h}$ crystals possess structural features that can reduce the effective hydrophilicity of the ice/water interface. The spreading dynamics of liquid water…
Molecular simulations have provided valuable insight into the microscopic mechanisms underlying homogeneous ice nucleation. While empirical models have been used extensively to study this phenomenon, simulations based on first-principles…
We present measurements of the diffusion-limited growth of ice crystals from water vapor at different supersaturation levels in air at a temperature of -15 C. Starting with thin, c-axis ice needle crystals, the subsequent growth…
I examine the molecular dynamics of ice growth from water vapor, focusing on how the attachment kinetics can be augmented by edge-dependent surface diffusion. Although there are significant uncertainties in developing an accurate physical…