Densities, viscosities, and diffusivities of loaded and unloaded aqueous CO₂/H₂S/MDEA mixtures: A molecular dynamics simulation study

Experimentally measuring the diffusivities of CO₂ and H₂S in aqueous alkanolamine solutions presents an extremely challenging task. To overcome this challenge, we performed Molecular Dynamics (MD) simulations to study the effects of temperature and N-methyldiethanolamine (MDEA) concentration on self-diffusivities of CO...

Water diffusion mechanisms in bitumen studied through molecular dynamics simulations

Water transport is one of the major factors responsible for moisture damage in asphalt pavements. To study the thermodynamics and kinetics of water transport in bitumen and to uncover microscale mechanisms of moisture-induced damage, molecular dynamics simulations were performed for up to 600 ns for water–bitumen systems with realistic water...

Kirkwood–buff integrals using molecular simulation: Estimation of surface effects

Kirkwood–Buff (KB) integrals provide a connection between microscopic properties and thermodynamic properties of multicomponent fluids. The estimation of KB integrals using molecular simulations of finite systems requires accounting for finite size effects. In the small system method, properties of finite subvolumes with different sizes...

Mechanical properties of bi- and poly-crystalline ice

A sound knowledge of fundamental mechanical properties of water ice is of crucial importance to address a wide range of applications in earth science, engineering, as well as ice sculpture and winter sports, such as ice skating, ice fishing, ice climbing, bobsleighs, and so on. Here, we report large-scale molecular dynamics (MD) simulations...