Molecular dynamics simulations of growth and properties of FeCl2–NaCl-nanoparticles in supercritical water
Literature Information
Norbert Lümmen, Bjørn Kvamme
Nanoparticle formation in supercritical water containing Fe2+, Na+, and Cl− ions at different state points between temperatures of 798 K and 873 K and system densities of 0.24 g cm−3 and 0.14 g cm−3 has been studied by molecular dynamics simulations. A fixed amount of FeCl2 and different amounts of NaCl content have been used to study the effect of system composition on particle growth and the time development of particle composition from single ions dissolved in aqueous solutions. Certain stable cluster sizes are observed during the particle growth. The salt particle structure at the end of the simulation runs is described by means of radial distribution functions. We find that clusters with disordered crystal structure form during the very fast formation and growth process. As the clusters grow very fast, the growth proceeds via non-equilibrium cluster structures.
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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.











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