Related papers: Nanoscale ice fracture by molecular dynamics simul…
Small molecules that interact strongly with water were the subject of this molecular dynamics (MD) study. These solutes include a cryoprotectant (DMSO), a polyalcohol [CH$_2$(OH)$_2$], carboxylic acid conjugates (HCOOH and HCOONa), an…
On the proper timescale, amorphous solids can flow. Solid flow can be observed macroscopically in glaciers or lead pipes, but it can also be artificially enhanced by creating defects. Ion Beam Sputtering (IBS) is a technique in which ions…
A hybrid scheme between large-scale electronic structure calculations is developed and applied to nanocrystalline silicon with more than 10$^5$ atoms. Dynamical fracture processes are simulated under external loads in the [001] direction.…
It has been conjectured that roughness plays a role in surface nucleation, the tendency for freezing to begin preferentially at the liquid-gas interface. Using high speed imaging, we sought evidence for freezing at the contact line on…
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index…
Interfacial thermal transport is a critical bottleneck in nanoscale systems, where heat dissipation and energy efficiency are strongly modulated by molecular ordering at solid-liquid boundaries. Here, using atomistic simulations of…
Instabilities of fluid-fluid interfaces are ubiquitous in passive soft matter. Adding activity to the interface or either fluid can dramatically change the stability of the interface. Using experiment and theory, we investigate the…
Friction is one of the main sources of dissipation at liquid water/solid interfaces. Despite recent progress, a detailed understanding of water/solid friction in connection with the structure and energetics of the solid surface is lacking.…
We investigate the large-scale structure of amorphous ices and transitions between their different forms by quantifying their large-scale density fluctuations. Specifically, we simulate the isothermal compression of low-density amorphous…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
The failure of brittle solids involves, before macroscopic rupture, power-law distributed avalanches of local rupture events whereby microcracks nucleate and grow, which are also observed in for an elastic interface evolving in a…
Microscale granular sliding within fault gouge is fundamental to earthquake nucleation, yet the mechanism by which temperature affects friction through interfacial water remains poorly understood. Here, large-scale molecular dynamics…
The intercalated water into nanopores exhibits anomalous properties such as ultralow dielectric constant.~Multi-scale modeling and simulations are used to investigate the dielectric properties of various crystalline two-dimensional ices and…
Soft particles can be better emulsifiers than hard particles because they stretch at fluid interfaces. This deformation can increase adsorption energies by orders of magnitude relative to rigid particles. The deformation of a particle at an…
The molecular mechanism of slip at the interface between polymer melts and weakly attractive smooth surfaces is investigated using molecular dynamics simulations. In agreement with our previous studies on slip flow of shear-thinning fluids,…
Ionic liquid crystals (ILCs) are anisotropic mesogenic molecules which additionally carry charges. This combination gives rise to a complex interplay of the underlying (anisotropic) contributions to the pair interactions. It promises…
Ultimately, brittle fracture involves breaking atomic bonds. However, we still lack a clear picture of what happens in the highly deformed region around a moving crack tip. Consequently, we still cannot link nano to atomic-scale phenomena…
Molecular simulations employing empiric force fields have provided valuable knowledge about the ice growth process in the last decade. The development of novel computational techniques allows us to study this process, which requires long…
Nanoscale materials display enhanced strength and toughness but also larger fluctuations and more pronounced size effects with respect to their macroscopic counterparts. Here we study the system size-dependence of the failure strength…
The structural characterization of microgels at interfaces is fundamental to understand both their 2D phase behavior and their role as stabilizers that enable emulsions to be broken on demand. However, this characterization is usually…