Modelling sorption and transport of gases in polymeric membranes across different scales: a review
Professor Giulio C. Sarti has provided outstanding contributions to the modelling of fluid
sorption and transport in polymeric materials, with a special eye on industrial applications …
sorption and transport in polymeric materials, with a special eye on industrial applications …
Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement
An in-depth review of the available experimental and molecular simulation studies of CO2
diffusion in H2O, which is a central property in important industrial and environmental …
diffusion in H2O, which is a central property in important industrial and environmental …
Interfacial Tensions, Solubilities, and Transport Properties of the H2/H2O/NaCl System: A Molecular Simulation Study
Data for several key thermodynamic and transport properties needed for technologies using
hydrogen (H2), such as underground H2 storage and H2O electrolysis are scarce or …
hydrogen (H2), such as underground H2 storage and H2O electrolysis are scarce or …
Computation of electrical conductivities of aqueous electrolyte solutions: Two surfaces, one property
S Blazquez, JLF Abascal, J Lagerweij… - Journal of chemical …, 2023 - ACS Publications
In this work, we computed electrical conductivities under ambient conditions of aqueous
NaCl and KCl solutions by using the Einstein–Helfand equation. Common force fields …
NaCl and KCl solutions by using the Einstein–Helfand equation. Common force fields …
A New Force Field for OH– for Computing Thermodynamic and Transport Properties of H2 and O2 in Aqueous NaOH and KOH Solutions
The thermophysical properties of aqueous electrolyte solutions are of interest for
applications such as water electrolyzers and fuel cells. Molecular dynamics (MD) and …
applications such as water electrolyzers and fuel cells. Molecular dynamics (MD) and …
[HTML][HTML] 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 …
pavements. To study the thermodynamics and kinetics of water transport in bitumen and to …
Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride
P Jahanbakhsh Bonab, A Rastkar Ebrahimzadeh… - Scientific reports, 2021 - nature.com
Deep eutectic solvents (DESs) have received much attention in modern green chemistry as
inexpensive and easy to handle analogous ionic liquids. This work employed molecular …
inexpensive and easy to handle analogous ionic liquids. This work employed molecular …
Insights from molecular dynamics on CO2 diffusion coefficient in saline water over a wide range of temperatures, pressures, and salinity: CO2 geological storage …
Successful design and execution of CO 2 sequestration in saline aquifers requires a
comprehensive understanding of CO 2 transport properties. CO 2 diffusion coefficient affects …
comprehensive understanding of CO 2 transport properties. CO 2 diffusion coefficient affects …
Molecular dynamics study of sucrose aqueous solutions: From solution structure to transport coefficients
VI Deshchenya, ND Kondratyuk, AV Lankin… - Journal of Molecular …, 2022 - Elsevier
In this work, we study the applicability of the equilibrium molecular dynamics methods for the
prediction of solution structure, equation of state and transport properties of sucrose …
prediction of solution structure, equation of state and transport properties of sucrose …
Thermodynamic and Transport Properties of H2/H2O/NaB(OH)4 Mixtures Using the Delft Force Field (DFF/B(OH)4–)
Sodium borohydride (NaBH4) has a high hydrogen (H2) gravimetric capacity of 10.7 wt%.
NaBH4 releases H2 through a hydrolysis reaction in which aqueous NaB (OH) 4 is formed …
NaBH4 releases H2 through a hydrolysis reaction in which aqueous NaB (OH) 4 is formed …