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Although very similar in many technological applications, graphene and MoS2 bear significant differences if exposed to humid environments. As an example, lubrication properties of graphene are reported to improve while those of MoS2 to…
Using an adiabatic approximation method, which searches for Tomlinson model-like instabilities for a simple but still realistic model for two crystalline surfaces in the extremely light contact limit, with mobile molecules present at the…
The outstanding lubrication of articular cartilage in the major synovial joints such as hips and knees, essential for the joint well-being, has been attributed to boundary layers of lipids at the outer cartilage surfaces, which have very…
A single graphene layer placed between two parallel Ni(111) surfaces screens the strong attractive force and results in a significant reduction of adhesion and sliding friction. When two graphene layers are inserted, each graphene is…
We have recently shown [Blunt et al., Science 322, 1077 (2008)] that p-terphenyl-3,5,3',5'-tetracarboxylic acid adsorbed on graphite self-assembles into a two-dimensional rhombus random tiling. This tiling is close to ideal, displaying long…
Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…
We report on a molecular dynamics investigation of the wetting properties of graphitic surfaces by various solutions at concentrations 1-8 wt% of commercially available non-ionic surfactants with long hydrophilic chains, linear or T-shaped.…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
To clarify the yielding mechanism of small hydrocarbon molecules in chemical sputtering between hydrogen and graphene sheets, we made classical molecular dynamics simulation with modified Brenner's REBO potential which we proposed to deal…
We use molecular dynamics simulation to study the exfoliation of graphene and fluorographene in molecular and ionic liquids, by performing computer experiments in which one layer of the 2D nanomaterial is peeled from a stack, in vacuum and…
Using a tight-binding atomistic simulation, we simulate the recent atomic-force microscopy experiments probing the slipperiness of graphene flakes made slide against a graphite surface. Compared to previous theoretical models, where the…
The wetting dynamics of liquid particles, from coated droplets to soft capsules, holds significant technological interest. Motivated by the need to simulate liquid metal droplet with an oxidize surface layer, in this work we introduce a…
The environmental risks posed by traditional oil and grease-based lubricants can be significantly mitigated by adopting water-based alternatives engineered with superior rheological performance. In this work, we present a fundamentally new…
The tribological performance of 2D materials makes them good candidates toward a reduction of friction at the macroscale. Superlubricity has been observed for graphene, MoS\textsubscript{2} and MXenes and hexagonal boron nitride (hBN) is…
Lubricants are widely used in macroscopic mechanical systems to reduce friction and wear. However, on the microscopic scale, it is not clear to what extent lubricants are beneficial. Therefore, in this study, we consider two diamond…
Enabling a hydrogen economy requires the development of materials resistant to hydrogen embrittlement (HE). More than 100 years of research have led to several mechanisms and models describing how hydrogen interacts with lattice defects and…
Twisted oxide membranes represent a promising platform for exploring moire physics and emergent quantum phenomena. However, the presence of amorphous interfacial dead layers in conventional oxide heterostructures impedes coherent coupling…
Solids at incommensurate contact display low-friction, 'superlubric', sliding. For graphene flakes on a graphite surface, superlubric sliding is only temporary due to rotation of the flakes from incommensurate to commensurate contact with…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
We present a computational study of sliding between gold clusters and a highly oriented pyrolytic graphite substrate, a material system that exhibits ultra-low friction due to structural lubricity. By means of molecular dynamics, it is…