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In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…
Understanding the contact between rough surfaces undergoing plastic deformation is crucial in many applications. We study the effect of plastic deformation on the surface separation between two solids with random roughness. Assuming a…
We present a general computational scheme based on molecular dynamics (m.d.) simulation for calculating the chemical potential of adsorbed molecules in thermal equilibrium on the surface of a material. The scheme is based on the calculation…
The pairwise collisional growth of dust aggregates consisting submicron-sized grains is the first step of the planet formation, and understanding the collisional behavior of dust aggregates is therefore essential. It is known that the main…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
Particle-based simulations of discontinuous shear thickening (DST) and shear jamming (SJ) suspensions are used to study the role of stress-activated constraints, with an emphasis on resistance to gear-like rolling. Rolling friction…
Using as a starting point conservation of momentum, a multiphase mechanical energy balance equation is derived that accounts for multiple material phases and interfaces present within a moving control volume. This balance is applied to a…
We propose that several mechanisms contribute to friction in a polymer melt adsorbed at a structured surface. The first one is the well known disentanglement of bulk polymer chains from the surface layer. However, if the surface is ideal at…
We explore the pressure of active particles on curved surfaces and its relation to other interfacial properties. We use both direct simulations of the active systems as well as simulations of an equilibrium system with effective (pair)…
Mathematical models and computer algorithms are developed to calculate dynamic stress concentration and fracture wave propagation in a reinforced composite sheet. The composite consists of a regular system alternating extensible fibers and…
We explore dynamic structural superlubricity for the case of a relatively large contact area, where the friction force is proportional to the area (exceeding $\sim 100\,nm^2$) experimentally, numerically, and theoretically. We use a setup…
Dissipative phase transitions are characteristic features in open quantum systems. Key signatures are the dynamical switching between different states in the vicinity of the phase transition and the appearance of hysteresis. Here, we…
A mechanistic understanding of adhesion in soft materials is critical in the fields of transportation (tires, gaskets, seals), biomaterials, micro-contact printing, and soft robotics. Measurements have long demonstrated that the apparent…
This thesis introduces a framework that is able to describe general many-body coarse-grained interactions. We make use of this to describe the free energy surface as a cluster expansion in terms of monomer, dimer, and trimer terms. The…
Contact mechanics-based models for the friction of nominally flat rough surfaces have not been able to adequately capture certain key experimentally observed phenomenona, such as the transition from a static friction peak to a lower level…
The equilibrium contact angle of a droplet resting on a solid substrate can reveal essential properties of the solid's surface. However, when the motion of a droplet on a surface shows significant hysteresis, it is generally accepted that…
Discrete fine-scale models, in the form of either particle or lattice models, have been formulated successfully to simulate the behavior of quasi-brittle materials whose mechanical behavior is inherently connected to fracture processes…
Discrete simulation methods are efficient tools to investigate the complex behaviors of complex fluids made of either dry granular materials or dilute suspensions. By contrast, materials made of soft and/or concentrated units (emulsions,…
We use a simple generic model to study the desorption of atoms from a solid surface in contact with a liquid, by using a combination of Monte Carlo and molecular dynamics simulations. The behavior of the system depends on two parameters:…
Understanding surface reactivity is crucial in many fields, going from heterogeneous catalysis to materials oxidation and corrosion. In order to decipher the surface reactions of ZrB2 exposed to the harsh environment of aerospace…