Related papers: Nanoscale ice fracture by molecular dynamics simul…
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…
The air-water interface is a highly prevalent phase boundary with a far-reaching impact on natural and industrial processes. Water molecules behave differently at the interface compared to the bulk, exhibiting anisotropic orientational…
An intrinsic feature of nearly all internal interfaces in crystalline systems (homo- and hetero-phase) is the presence of disconnections (topological line defects constrained to the interface that have both step and dislocation character).…
Ice formation is one of the most common and important processes on earth and almost always occurs at the surface of a material. A basic understanding of how the physicochemical properties of a material's surface affect its ability to form…
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…
We formulate a theoretical model of the shear failure of a thin film tethered to a rigid substrate. The interface between film and substrate is modeled as a cohesive layer with randomly fluctuating shear strength/fracture energy. We…
In this work we study the ice-water interface under coexistence conditions by means of molecular simulations using the TIP4P/2005 water model. Following the methodology proposed by Hoyt and co-workers [J. J. Hoyt, M. Asta and A. Karma,…
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…
Despite the importance of ice nucleation, this process has been barely explored at negative pressures. Here, we study homogeneous ice nucleation in stretched water by means of Molecular Dynamics Seeding simulations using the TIP4P/Ice…
Condensation and frost formation degrade the heat transfer performance of air-conditioners and refrigerators. Yet, the frost formation mechanism has not been fully understood. In the present study, we numerically investigated H2O droplets…
The marginal ice zone is a highly dynamical region where sea ice and ocean waves interact. Large-scale sea ice models only compute domain-averaged responses. As the majority of the marginal ice zone consists of mobile ice floes surrounded…
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…
Water behaves very differently at surfaces and under extreme confinement, but the boundary between these two regimes has remained unclear. Despite evidence that interfacial effects persist under sub-nanometre confinement, the…
We consider the contribution of thermal capillary waves to the interaction between a fluid-fluid interface and a nearby nanoparticle. Fluctuations are described thanks to an effective interaction potential which is derived using the…
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…
The structure and properties of water or ice are of great interest to researchers due to their importance in the biological, cryopreservation and environmental fields. Hexagonal ice (Ih) is a common ice phase in nature and has been…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
We study at the laboratory scale the rupture of thin floating sheets made of a brittle material under a wave-induced mechanical forcing. We show that the rupture occurs where the curvature is maximum and the break-up threshold strongly…
We present a discrete element method (DEM) model to simulate the mechanical behavior of sea ice in response to ocean waves. The interaction of ocean waves and sea ice can potentially lead to the fracture and fragmentation of sea ice…
The fracture of carbon nanotubes is studied by atomistic simulations. The fracture behavior is found to be almost independent of the separation energy and to depend primarily on the inflection point in the interatomic potential. The rangle…