Related papers: Hydrogen dynamics and light-induced structural cha…
High-harmonic generation (HHG) has recently emerged as a promising method for generating non-classical states of light with frequencies spanning from the infrared up to the extreme ultraviolet regime. In this work, we theoretically…
We describe simulations of a microscopic elastic filament immersed in a fluid and subject to a uniform external force. Our method accounts for the hydrodynamic coupling between the flow generated by the filament and the friction force it…
Several experiments have demonstrated the existence of an electro-mechanical effect in many biological tissues and hydrogels, and its actual influence on growth, migration, and pattern formation. Here, to model these interactions and…
We study theoretically the interaction of twisted light with graphene. The light-matter interaction matrix elements between the tight-binding states of electrons in graphene are determined near the Dirac points. We examine the dynamics of…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
Open quantum systems with chiral interactions can be realized by coupling atoms to guided radiation modes in waveguides or optical fibres. In their steady state these systems can feature intricate many-body phases such as entangled dark…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
Inspired by experiments on the actin driven propulsion of micrometer sized beads we develop and study a minimal mechanical model of a two-dimensional network of stiff elastic filaments grown from the surface of a cylinder. Starting out from…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
We report Molecular Dynamics simulations for a new model of tetrahedral network glass-former, based on short-range, spherical potentials. Despite the simplicity of the forcefield employed, our model reproduces some essential physical…
Exciting electrons in solids with intense light pulses offers the possibility of generating new states of matter through nonthermal means and controlling their macroscopic properties on femto- to picosecond timescales. One way to manipulate…
Many motile microorganisms react to environmental light cues with a variety of motility responses guiding cells towards better conditions for survival and growth. The use of spatial light modulators could help to elucidate the mechanisms of…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
Hydrogenated amorphous silicon (a-Si:H) has had a long standing role as a passivating dielectric for c-Si, often utilized in the early development of ICs and more recently for Si solar cells. Although it has been studied for more than 60…
We study the effect of laser driving on a minimal model for a hexagonal two-dimensional material with broken inversion symmetry. Through the application of circularly polarised light and coupling to a thermal free electron bath, the system…
Molecular dynamics results on water confined in a silica pore in the low hydration regime are presented. Strong layering effects are found due to the hydrophilic character of the substrate. The local properties of water are studied as…
Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-component system, has been observed or predicted in a variety of substances. A remarkable example of this phenomenon is the fluid-fluid phase transition in…
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica…
Particle-particle interactions in sedimenting systems have been investigated in the present study considering the many-body hydrodynamic and electrodynamic interactions. These interactions primarily occur in two modes: near-field and…
Halogen bonding has emerged as an important noncovalent interaction in a myriad of applications, including drug design, supramolecular assembly, and catalysis. Current understanding of the halogen bond is informed by electronic structure…