Related papers: MASKE: A kinetic simulator of coupled chemical and…
Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields.…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
The formation of biomolecular materials via dynamical interfacial processes such as self-assembly and fusion, for diverse compositions and external conditions, can be efficiently probed using ensemble Molecular Dynamics. However, this…
Most computer simulations of molecular dynamics take place under equilibrium conditions--in a closed, isolated system, or perhaps one held at constant temperature or pressure. Sometimes, extra tensions, shears, or temperature gradients are…
The synchronized molecular dynamics simulation via macroscopic heat and momentum transfer is proposed for the non-isothermal flow behaviors of complex fluids. In this method, the molecular dynamics simulations are assigned to small fluid…
Microstructural changes in solids, driven by energy flows, do not develop in a static continuous space, such as the space considered in conventional plasticity models. The applied forces create an evolving internal energy landscape, which…
Stochastic chemical systems with diffusion are modeled with a reaction-diffusion master equation. On a macroscopic level, the governing equation is a reaction-diffusion equation for the averages of the chemical species. On a mesoscopic…
The decomposition of Fe-Cr solid solutions during thermal aging is modeled by Atomistic Kinetic Monte Carlo (AKMC) simulations, using a rigid lattice approximation with composition dependant pair interactions that can reproduce the change…
Ba\v{z}ant's microprestress theory relates the logarithmic basic creep of concrete to power-law relaxation of heterogeneous eigenstresses at the nanoscale. However, the link between material chemistry, nanostructure, and microprestress…
Enzyme-catalysed reactions involve two distinct timescales. There is a short timescale on which enzymes bind to substrate molecules to produce bound complexes, and a comparatively long timescale on which the complex is transformed into a…
Chemotaxis is the response of a particle to a gradient in the chemical composition of the environment. While it was originally observed for biological organisms, it is of great interest in the context of synthetic active particles such as…
Motile bacteria can migrate along chemical gradients in a process known as chemotaxis. When exposed to uniform environmental stress, Escherichia coli cells coordinate their chemotactic responses to form millimeter-sized condensates…
Sintering, as a thermal process at elevated temperature below the melting point, is widely used to bond contacting particles into engineering products such as ceramics, metals, polymers, and cemented carbides. Modelling and simulation as…
An electro-chemo-mechanical phase-field formulation is developed to simulate pitting and stress corrosion in polycrystalline materials. The formulation incorporates dependencies of mechanical properties and corrosion potential on…
We develop a Python-based open-source package to analyze the results stemming from ab initio molecular-dynamics simulations of fluids. The package is best suited for applications on natural systems, like silicate and oxide melts,…
A mathematical model has been developed to simulate the kinetic and thermal behaviour of a porous solid pellet undergoing chemical reaction with a gas. The model describes the chemical reaction itself, the transfer of the gaseous species…
We propose a dynamical theory of low-temperature shear deformation in amorphous solids. Our analysis is based on molecular-dynamics simulations of a two-dimensional, two-component noncrystalline system. These numerical simulations reveal…
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving-Kirkwood formula…
Context: The chemical composition of a molecular cloud changes dramatically as it collapses to form a low-mass protostar and circumstellar disk. Two-dimensional (2D) chemodynamical models are required to properly study this process. Aims:…