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A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
Many nano and quantum devices, with their sizes often spanning from millimeters down to sub-nanometer, have intricate low-dimensional, non-uniform, or hierarchical structures on surfaces and interfaces. Since their functionalities are…
Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to…
The motion of three-phase contact lines is one of the most relevant research topics of micro- and nano-fluidics. According to many hydrodynamic and molecular models, the dynamics of contact lines is assumed overdamped and dominated by…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
Reactions at solid-water interfaces play a foundational role in water treatment systems, catalysis, chemical separations, and in predicting chemical fate and transport in the environment. Over the last century, experimental measurements and…
Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HIOSs). Despite many recent advances in precise experimental…
The adsorption of polymer and surfactant molecules onto colloidal particles or droplets in solution can be characterized non-destructively by scattering techniques. In a first part, the general framework of Dynamic Light Scattering, Small…
Layers obtained by drying a colloidal dispersion of silica spheres are found to be a good benchmark to test the elastic behaviour of porous media, in the challenging case of high porosities and nano-sized microstructures. Classically used…
This paper examines friction as a function of the sliding velocity and applied normal load from air to UHV in a scanning force microscope (SFM) experiment in which a sharp silicon tip slides against a flat Si(100) sample. Under ambient…
Density functional theory (DFT) is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, etc. In this paper, we suggest a method for obtaining the equilibrium…
Optically-levitated dielectric particles can serve as ultra-sensitive detectors of feeble forces and torques, as tools for use in quantum information science, and as a testbed for quantum coherence in macroscopic systems. Knowledge of the…
This study presents a comprehensive methodology for determining the thermal conductivity (TC) of materials with high reliability. The methodology addresses issues such as surface topographical variations and substrate interference by…
Motivated by experimentally observed biocompatibility enhancement of nanoengineered cubic zirconia ZrO2 coatings to mesenchymal stromal cells, we have carried out computational analysis of the initial immobilization of one of known…
We investigate complete wetting and drying at sinusoidally corrugated solid walls, focusing on the effects of wall geometry and interaction range. Two distinct interaction models are considered: one incorporating only short-ranged (SR)…
The prediction of aircraft icing is conventionally performed using multishot simulation frameworks that fail to predict the progressive roughening of the ice surface. To understand roughness formation, we investigate droplet impingement on…
We present analytical model and molecular dynamics simulations of phonon heat transport in nanowires and nanoribbons with anharmonic lattices and dynamically rough surfaces and edges. In agreement with recent experiments on heat transport…
Reducing the coefficient of boundary friction on steel surfaces is one of key technologies to improve the efficiency of machines such as automotive engines. It has been shown that the boundary friction on nanostructured steel surfaces in…
Shapes of colloids matter at liquid interfaces. We explore the interactions between rough-surfaced nanocolloids at the air--water interface through the compaction of monolayers experimentally and numerically. Sufficiently rough systems…
The DFT/vdW-WF2s1 method, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the…