A molecular dynamics study of CaCO3 nanoparticles in a hydrophobic solvent with a stearate co-surfactant
Literature Information
Michael S. Bodnarchuk, David M. Heyes, Angela Breakspear, Samir Chahine, Daniele Dini
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.
Recommended Journals

Cellulose

Journal of the Indian Institute of Science

Polycyclic Aromatic Compounds

Atomization and Sprays

Herald of the Russian Academy of Sciences

Bioorganic & Medicinal Chemistry Letters

Acta Metallurgica Sinica-English Letters

Biocatalysis and Biotransformation

Colloid Journal

Journal of Asian Natural Products Research
Related Literature
Unveiling the electrochemical mechanisms of Li2Fe(SO4)2 polymorphs by neutron diffraction and density functional theory calculations
Marine Reynaud, Javier Carrasco, Nebil A. Katcho
DOI: 10.1039/C6CP02175A
Pair-eigenstates and mutual alignment of coupled molecular rotors in a magnetic field
Ketan Sharma, Bretislav Friedrich
DOI: 10.1039/C6CP00390G
Lithium storage on carbon nitride, graphenylene and inorganic graphenylene
Marlies Hankel
DOI: 10.1039/C5CP07356A
Compression icing of room-temperature NaX solutions (X = F, Cl, Br, I)
Qingxin Zeng, Tingting Yan, Kai Wang, Yinyan Gong, Yong Zhou, Yongli Huang, Chang Q. Sun, Bo Zou
DOI: 10.1039/C6CP00648E
Degradation of nano-scale cathodes: a new paradigm for selecting low-temperature solid oxide cell materials
Ann V. Call, Justin G. Railsback, Hongqian Wang, Scott A. Barnett
DOI: 10.1039/C6CP02590K
Analysis of constant tension-induced rupture of lipid membranes using activation energy
Mohammad Abu Sayem Karal, Victor Levadnyy
DOI: 10.1039/C6CP01184E
Determination of accurate electron chiral asymmetries in fenchone and camphor in the VUV range: sensitivity to isomerism and enantiomeric purity
Laurent Nahon, Lipsa Nag, Gustavo A. Garcia, Uwe Meierhenrich, Samuel Beaulieu, Vincent Wanie, Valérie Blanchet, Romain Géneaux, Ivan Powis
DOI: 10.1039/C6CP01293K
Evaluating the solid electrolyte interphase formed on silicon electrodes: a comparison of ex situ X-ray photoelectron spectroscopy and in situ neutron reflectometry
T. M. Fears, M. Doucet, J. F. Browning, J. K. S. Baldwin, J. G. Winiarz, H. Kaiser, H. Taub, R. L. Sacci, G. M. Veith
DOI: 10.1039/C6CP00978F
Two-photon absorption of ligand-protected Ag15 nanoclusters. Towards a new class of nonlinear optics nanomaterials
Marjan Krstić, Isabelle Russier-Antoine, Franck Bertorelle, Philippe Dugourd, Pierre-François Brevet, Rodolphe Antoine
DOI: 10.1039/C6CP00207B
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
Source Journal
Physical Chemistry Chemical Physics

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.

![1-[(4-Methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile structure 1-[(4-Methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile structure](https://static.chemtradehub.com/structs/143/1434747-57-5-fc0d.webp)

![[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-Diacetyloxy-15-[(2R,3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate structure [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-Diacetyloxy-15-[(2R,3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate structure](https://static.chemtradehub.com/structs/100/100431-55-8-7104.webp)
