A molecular dynamics study of CaCO3 nanoparticles in a hydrophobic solvent with a stearate co-surfactant

Literature Information

Publication Date 2015-04-23
DOI 10.1039/C5CP00428D
Impact Factor 3.676
Authors

Michael S. Bodnarchuk, David M. Heyes, Angela Breakspear, Samir Chahine, Daniele Dini


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Abstract

Stearates containing overbased detergent nanoparticles (NPs) are used as acid neutralising additives in automotive and marine engine oils. Molecular dynamics (MD) simulations of the self-assembly of calcium carbonate, calcium stearate as a co-surfactant and stabilising surfactants of such NPs in a model explicit molecular hydrophobic solvent have been carried out using a methodology described first by Bodnarchuk et al. [J. Phys. Chem. C, 2014, 118, 21092]. The cores and particles as a whole become more elongated with stearate, and the surfactant molecules are more spaced out in this geometry than in their stearate-free counterparts. The rod dimensions are found to be largely independent of the surfactant type for a given amount of CaCO3. The corresponding particles without stearate were more spherical, the precise shape depending to a greater extent on the chemical architecture of the surfactant molecule. The rod-shaped stearate containing nanoparticles penetrated a model water droplet to a greater depth than the corresponding near-spherical particle, which is possibly facilitated by the dissociation of nanoparticle surfactant molecules onto the surface of the water in this process. These simulations are the first to corroborate the nanoparticle–water penetration mechanism proposed previously by experimental groups investigating the NP acid neutralisation characteristics.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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