Obtaining a reliable estimate of the reaction entropy is of utmost importance for the proper
prediction of the reaction-free energies of chemical transformations at electrochemical …

As a pre-study for ether-coated aluminum (Al) nanoparticles (ANPs), ReaxFF or reactive
force field-based Molecular Dynamic (MD) Simulations are performed to uncover the …

Thermodynamic properties and structural aspects of 2, 2′-difurylmethane (DFM)(1) and n-
propanol (2) binary mixtures have been investigated using molecular dynamics simulation …

We report results from molecular simulations that reveal the causes of reduced diffusivity at
solid–liquid interfaces in the presence of nanoscale confinement. The diffusion of a 2 M …

Molecular dynamics simulation was conducted to study the structure and dynamics of
hydrogen bonds in alcohols (methanol, ethanol, and 1-propanol) confined within graphene …

Methanol and ethanol are known to be among the most promising renewable resources that
can replace petrochemicals. 1 Among the renewable energetic resources, ethanol is a …

The photoreaction and adsorption properties on surfaces, thermal decomposition, chemical
transformation, and other properties of the formamide molecule are widely used to …

El diseño de catalizadores capaces de romper el enlace CC durante la reacción de
oxidación de etanol a bajas temperaturas es primordial para la mejora de las celdas de …

The British and Irish Association for the Properties of Water and Steam (BIAPWS) is the UK
and Ireland national committee of the International Association for the Properties of Water …