Related papers: COOEE bitumen. Chemical aging
In modelling sediment compaction and mineral reactions, the rheological behaviour of sediments is typically considered as poroelastic or purely viscous. In fact, compaction due to pressure solution and mechanical processes in porous media…
Knowledge of the molecular structure is key to understanding the function of participating molecules in photo-induced chemical reactions. Visualizing the nuclear dynamics of a photochemical reaction requires an ultrafast measurement…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
In recent years, certain molecular crystals have been reported to possess surprising flexibility by undergoing significant elastic or plastic deformation in response to mechanical loads. However, despite this experimental evidence, there…
We use molecular dynamics simulations to study the behavior of supercooled water subject to different stimuli from a diluted azobenzene hydrophobic probe. When the molecular motor does not fold, it acts as a passive probe, modifying the…
Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…
The petroleum and coal models of the unidentified infrared emissions (UIE), sometimes referred also as unidentified infrared bands (UIBs) has been reviewed mainly based on the work of the authors with the inclusion of unpublished results.…
Simple and complex organic molecules (COMs) are observed along different phases of star and planet formation and have been successfully identified in prestellar environments such as dark and translucent clouds. Yet the picture of organic…
Biofilms are complex, self-organized consortia of microorganisms that produce a functional, protective matrix of biomolecules. Physically, the structure of a biofilm can be described as an entangled polymer network which grows and changes…
We investigate the dynamics of binary mixtures of inelastic particles through event-driven molecular dynamics simulations, focusing on velocity autocorrelation functions (VACFs). The study examines two distinct particle types under varying…
The quantum dynamics of colliding Bose-Einstein condensates with 150 000 atoms are simulated directly from the Hamiltonian using the stochastic positive-P method. Two-body correlations between the scattered atoms and their velocity…
The paper has two goals: It presents basic ideas, notions, and methods for reduction of reaction kinetics models: quasi-steady-state, quasi-equilibrium, slow invariant manifolds, and limiting steps. It describes briefly the current state of…
The influence of static stress and alternating loading direction on the potential energy and mechanical properties of amorphous alloys is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture…
The purpose of this work is to use active particles to study the effect of facilitation on supercooled liquids. To this end we investigate the behavior of a model supercooled liquid doped with intermittently active and intermittently slowed…
Stochastic models of reaction-diffusion systems are important for the study of biochemical reaction networks where species are present in low copy numbers or if reactions are highly diffusion limited. In living cells many such systems…
This paper studies physical aging by computer simulations of a 2:1 Kob-Andersen binary Lennard-Jones mixture, a system that is less prone to crystallization than the standard 4:1 composition. Starting from thermal-equilibrium states, the…
Context: The thermal and chemical structures of the upper atmospheres of planets crucially influence losses to space and must be understood to constrain the effects of losses on atmospheric evolution. Aims: We develop a 1D first-principles…
We provide a framework to solve generic models describing the dissociation of multiple molecular Bose-Einstein condensates in a nonadiabatic regime. The competition between individual chemical reactions can lead to non-trivial dependence on…
We present fully atomistic Molecular Dynamics simulation results on a main-chain polymer, 1,4-Polybutadiene, in the merging region of the $\alpha$- and $beta$-relaxations. A real space analysis reveals the occurrence of localized motions…
Since its development, Stokesian Dynamics has been a leading approach for the dynamic simulation of suspensions of particles at arbitrary concentrations with full hydrodynamic interactions. Although originally developed for the simulation…