Related papers: Geometrically-frustrated interactions drive struct…
Amorphous solids represent the extreme limit of broken translational symmetry, in which the absence of long-range order removes well-defined crystal momenta and invalidates the Bloch description of electronic states. Monolayer amorphous…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…
Field-induced assembly of colloidal particles into structures of desired configurations is extremely relevant from the viewpoint of producing field-assembled micro-swimmers and reconfigurable smart materials. However, the behaviour of…
Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…
Understanding the interaction between metal ions and their aqueous environment is fundamental in many areas of chemistry, biology, and environmental science. In this study, we investigate the electronic structure of hydrated calcium ions,…
The aggregation of attractive colloids has been extensively studied from both theoretical and experimental perspectives as the fraction of solid particles is changed, and the range, type and strength of attractive or repulsive forces…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
Electrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely understood differences in the strength of association of…
We study binary collisions of metastable calcium atoms ($^{40}$Ca) in an optical dipole trap. Collisions between $^{3}$P$_{0}$-atoms and between $^{3}$P$_{0}$ and $^{1}$S$_{0}$-atoms are considered. In the former case, the elastic and…
Condense phase molecular systems organize in wide range of distinct molecular configurations, including amorphous melt and glass as well as crystals often exhibiting polymorphism, that originate from their intricate intra- and…
The interaction between cracks, as well as their propagation, in single-crystal aluminum is investigated at the atomic scale using the molecular dynamics method and the modified embedded atom method. The results demonstrated that the crack…
Chemical transformations, such as ion exchange, are commonly employed to modify nanocrystal compositions. Yet the mechanisms of these transformations, which often operate far from equilibrium and entail mixing diverse chemical species,…
Silica-carbonate biomorphs are a class of emergent materials, i.e. composite microstructures made of nanometric carbonate crystallites surrounded by amorphous silica. They form via a co-precipitation process in an interplay between alkaline…
A new class of lattice gas models with trivial interactions but constrained dynamics are introduced. These are proven to exhibit a dynamical glass transition: above a critical density, rho_c, ergodicity is broken due to the appearance of an…
Coarse-grained (CG) molecular dynamics (MD) simulations can simulate large molecular complexes over extended timescales by reducing degrees of freedom. A critical step in CG modeling is the selection of the CG mapping algorithm, which…
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for…
Diamond and diamond-like carbon (DLC) coatings are widely employed for their exceptional mechanical, thermal and chemical properties, but their industrial application is often limited by weak adhesion to metallic substrates. In this work,…
Topologies of large deformation Contact-aided Compliant Mechanisms (CCMs), with self and mutual contact, exemplified via path generation applications, are designed using the continuum synthesis approach. Design domains are parameterized…
This thesis addresses the thermalisation of heavy-ion collisions within the context of the AdS/CFT duality. The first part clarifies the numerical set-up and studies the relaxation of far-from-equilibrium modes in homogeneous systems. Less…
This study presents an advanced numerical framework that integrates experimentally acquired Atomic Force Microscope (AFM) data into high-fidelity simulations for adhesive rough contact problems, bridging the gap between experimental physics…