Molecular dynamics simulation of diffusion coefficients and structural properties of ketones in supercritical CO2 at infinite dilution

4-[(4-acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of its reactive properties

“…The RDF, g(r), indicates the probability of finding a particle at a distance r from another particle. 79 According to the obtained results shown in Fig. S-3, both carbon (Fig.…”

Diffusivity and hydrophobic hydration of hydrocarbons in supercritical CO2 and aqueous brine

“…Likewise, the Coulomb function demonstrates particle interactions due to their permanent dipole moments that attract and repel one another. 4 Molecular dynamics simulations MD simulations were performed in the isothermal-isobaric (NPT) ensemble with the LAMMPS simulation package 34 in a three-dimensional simulation box with periodic boundary conditions imposed in all directions. To acquire the innite dilution concentrations at desired temperature and pressure conditions, [35][36][37] 0.1% of mass fraction of solute (hydrocarbon) was retained in all simulation scenarios.…”

“…3 Considering signicant changes that happen in the density of a supercritical uid, its compressibility and thermal expansion coefficient will change too, which ultimately alters other properties such as viscosity and diffusivity. This is also accompanied by a substantial shi in the kinetics and equilibrium, 4 which can become useful in a variety of ways including extraction and separation processes in CO 2 injection operations to further manipulate the solubility and mass transfer (diffusivity). 3 As mentioned above, CO 2 injection in the subsurface is done for producing hydrocarbons (oil/gas) or sequestering CO 2 in deep high-pressured reservoirs that includes aqueous brine in the system.…”

“…The innite dilution diffusion coefficient (D) is an important property to accurately describe mass transfer by revealing a combination of effects that involves intermolecular interactions specially in separation processes. 4,9 D, which is a timedependent property can be studied by both experimental/ predictive equation measurements [10][11][12][13] and computational calculations, 4,[14][15][16][17][18] under various temperatures, pressures, and compositional conditions. One of these challenging scenarios that involve hydrocarbons, brine, and SC-CO 2 is the injection of CO 2 in the subsurface for sequestration and/or enhanced oil recovery.…”

Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole.3H2O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies

“…Stability of BMMBI molecule in water was also evaluated, by means of MD simulation and by calculation of radial distribution functions (RDF). RDF, g(r), are useful indicators of the probability for finding a particle in the distance r from another particle [90]. Significant RDFs of the BMMBI molecule's atoms have been presented in Fig.…”