Parametrizing hydrogen bond interactions in dissipative particle dynamics simulations: The case of water, methanol and their binary mixtures

Abstract

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Ab Initio Molecular Dynamics Study of Methanol-Water Mixtures under External Electric Fields

“…In order to supplement or corroborate the experimental results, many computer simulation studies have been performed at different levels of sophistication. Classical force-fields molecular dynamics (MD) and Monte Carlo methods have been employed to investigate the dynamical and structural features of methanol-water mixtures, providing also interesting analysis of H-bonding effects [13][14][15][16][17][18][19][20][21][22]. Far less are the investigations based on ab initio molecular dynamics (AIMD) simulations [23][24][25].…”

Dissipative Particle Dynamics Quantitative Simulation of the Formation Mechanism and Emulsification Driving Force of Deep Eutectic Solvent-Based Surfactant-Free and Water-Free Microemulsion

“…Travis proposed the functional relationship between the Flory–Huggins parameter and cohesive energy density. Finally, the SP δ i becomes the key to calculating the interaction parameters. , V ij is the average volume, T is the absolute temperature, and R is the gas constant (8.314 J/(mol·K)).…”

“…Finally, the SP δ i becomes the key to calculating the interaction parameters. 40,41 V ij is the average volume, T is the absolute temperature, and R is the gas constant (8.314 J/(mol•K)).…”

Solubility of CO2 in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study

“…In this work, molecular simulations have been used to study the CO 2 solubility in aqueous FA solutions and the effect of salting in/out. The modeling of hydrogen bonds is challenging in simulations because their presence leads to density and structural anomalies, such as a tetrahedral coordination in water . Due to the strong H-bonds of FA, systems of FA–water are difficult to model. ,− To the best of our knowledge, the effect of salt addition on the CO 2 solubility was investigated in pure water − and not in aqueous FA solutions.…”