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The asymmetry of chemical nature at the hetero-structural interface offers an unique opportunity to design desirable electronic structure by controlling charge transfer and orbital hybridization across the interface. However, the control of…
We investigate through numerical simulations the hydrodynamic interactions between two rigid spherical particles suspended on the axis of a cylindrical tube filled with an elastoviscoplastic fluid subjected to pressure-driven flow. The…
The structure of polymers at solid interfaces evolves over time, but the corresponding changes in their rheological properties remain poorly understood. Here, using a home-built quartz tuning fork atomic force microscope-based…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
Precise control of lattice mismatch accommodation and cation interdiffusion across the interface is critical to modulate correlated functionalities in epitaxial heterostructures, particularly when the interface composition is positioned…
We present a classical molecular-dynamics study of the collective dynamical properties of the coexisting liquid phase at equilibrium body-centered cubic (BCC) Fe crystal-melt interfaces. For the three interfacial orientations (100), (110),…
The interfacial instability in a two-phase mixing layers between parallel gas and liquid streams is important to two-phase atomization. Depending on the inflow conditions and fluid properties, interfacial instability can be convective or…
We investigate by Molecular-Dynamics simulations the fast mobility - the rattling amplitude of the particles temporarily trapped by the cage of the neighbors - in mildly supercooled states of dense molecular (linear trimers) and atomic…
Interfaces between dissimilar correlated oxides can offer devices with versatile functionalities. In that respect, manipulating and measuring novel physical properties of oxide heterointerfaces are highly desired. Yet, despite extensive…
The effective solid liquid interfacial tension (SL IFT) between pure liquids and rough solid surfaces is studied through coarse grained simulations. Using the dissipative particle dynamics method, we design solid liquid interfaces,…
We study the microscopic structure and the stationary propagation velocity of (1+1)-dimensional solid-on-solid interfaces in an Ising lattice-gas model, which are driven far from equilibrium by an applied force, such as a magnetic field or…
Ionic liquids constitute a fast growing class of compounds finding multiple applications in science and technology. Morpholinium-based ionic liquids (MBILs) and their mixtures with polar molecular co-solvents are interesting as sustainable…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
Hypothesis: Diffusion in confinement is an important fundamental problem with significant implications for applications of supported liquid phases. However, resolving the spatially dependent diffusion coefficient, parallel and perpendicular…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
The discharge structure of inductively coupled plasma is studied via fluid simulation and analytic theory collaboration. At low pressure, the discharge is stratified by the double layer, which is modelled as dipole moment. The parabolic…
Advances in synthesis techniques and materials understanding have given rise to oxide heterostructures with intriguing physical phenomena that cannot be found in their constituents. In these structures, precise control of interface quality,…
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P.…
The distribution of ions at the air/water interface plays a decisive role in many natural processes. It is generally understood that polarizable ions with low charge density are surface-active, implying they sit on top of the water surface.…