Probing the nucleation mechanism for the binary n-nonane/1-alcohol series with atomistic simulations

Article Abstract:

The AVUS-HR approach, which combines histogram reweighting with aggregation-volume-bias Monte Carlo nucleation simulation using self-adaptive umbrella sampling, was extended to multicomponent nucleation systems to investigate the homogeneous vapor-liquid nucleation for the binary n-Nonane/1-alcohol series. Findings indicated that these simulations are able to reproduce the experimentally observed non-ideal nucleation behavior for this series, that is, a reluctant co-nucleation between them.

Usage, Vapor-liquid equilibrium, Nucleation, Nucleation (Chemistry), Monte Carlo method, Monte Carlo methods, Vapour-liquid equilibrium

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Structural correlations and motifs in liquid water at selected temperatures: Ab initio and empirical model predictions

Article Abstract:

An important goal of physical chemistry and structural features in neat liquid water is to develop a detailed understanding of its structure for explaining water's unusual temperature-dependent properties, which have far-reaching consequences for life. The most prevalent structures in liquid water are thermally disordered clusters derived from the hexagonal ice lattice.

Science & research, Research, Molecular structure, Chemistry, Physical and theoretical, Physical chemistry, Structure, Hydraulic fluids

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