Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles: A Molecular Simulation Study of the Kinetics and Clustering

The chemical feedback between building blocks in templated polymerization of diblock copolymers and their consecutive micellization was studied for the first time by means of coarse-grained molecular dynamics simulations. Using a stochastic polymerization model, we were able to reproduce the experimental findings on the effect of chemical...

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...

Predictive model for the intra-diffusion coefficients of H₂ and O₂ in vapour H₂O based on data from molecular dynamics simulations

Available data from experiments and molecular simulations for the intra-diffusivities of H (Formula presented.) and O (Formula presented.) in H (Formula presented.) O, and for the self-diffusivity of pure H (Formula presented.) O (at pressure and temperature conditions in which the solvent is in the vapour phase) are compared against...

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...

Is Stokes-Einstein relation valid for the description of intra-diffusivity of hydrogen and oxygen in liquid water?

In this study, all available data from experiments and molecular simulations for the intra-diffusivities of H₂ and O₂ in H₂O, and for the self-diffusivity of pure H₂O are analyzed to examine the validity of the Stokes-Einstein relation. This analysis is motivated by the significant amount of work...

Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study

Cyclodextrins (CDs) are widely used in drug delivery, catalysis, food and separation processes. In this work, a comprehensive simulation study on the diffusion of the native α-, β- and γ-CDs in aqueous solutions is carried out using Molecular Dynamics simulations. The effect of the system size on the computed self-diffusivity is investigated...

Efficient hydrogen storage in defective graphene and its mechanical stability: A combined density functional theory and molecular dynamics simulation study

A combined density functional theory and molecular dynamics approach is employed to study modifications of graphene at atomistic level for better H₂ storage. The study reveals H₂ desorption from hydrogenated defective graphene structure, V₂₂₂, to be exothermic. H₂ adsorption and desorption processes...

Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide

Two-dimensional (2D) boron-based materials are receiving much attention as H2 storage media due to the low atomic mass of boron and the stability of decorating alkali metals on the surface, which enhance interactions with H2. This work investigates the suitability of Li, Na, and K decorations on 2D honeycomb borophene oxide (B2O) for H2...

Thermal conductivity of aqueous solutions of reline, ethaline, and glyceline deep eutectic solvents; a molecular dynamics simulation study

Accurate knowledge and control of thermal conductivities is central for the efficient design of heat storage and transfer devices working with deep eutectic solvents (DESs). The addition of water is a straightforward and cost-efficient way of tuning many properties of DESs. In this work, the thermal conductivities of aqueous solutions of...

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...

Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far

The number of molecules used in a typical Molecular Dynamics (MD) simulations is orders of magnitude lower than in the thermodynamic limit. It is therefore essential to correct diffusivities computed from Molecular Dynamics simulations for finite-size effects. We present a comprehensive review on finite-size effects of diffusion coefficients...

On the validity of the Stokes–Einstein relation for various water force fields

The translational self-diffusion coefficient and the shear viscosity of water are related by the fractional Stokes–Einstein relation. We report extensive novel molecular dynamics simulations for the self-diffusion coefficient and the shear viscosity of water. The SPC/E and TIP4P/2005 water models are used in the temperature range 220–560 K...

Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations

The solubility parameter (SP) of a solvent is a key property that measures the polarity and quantifies the ‘like-dissolves-like’ principle, which is an important rule in chemistry for screening solvents for separation processes. It is challenging to experimentally obtain solubility parameters of non-volatile solvents like ionic liquids (ILs),...