Formation of FeCl2/NaCl-nanoparticles in supercritical water investigated by molecular dynamics simulations: nucleation rates
文献信息
Norbert Lümmen, Bjørn Kvamme
Nucleation and growth of FeCl2 in supercritical water containing NaCl at different state points between temperatures of 798 and 873 K and system densities between 0.24 and 0.14 g cm−3 have been studied by molecular dynamics simulations. The number of NaCl ion pairs was chosen to simulate particle formation in seawater and brine of higher salinity. Rigid SPC/E water was used to model the water molecules while a combination of Coulomb and Lennard-Jones potentials was used for the ions. Two different methods for determination of nucleation rates are applied and their results compared. We find decreasing nucleation rates with both increasing temperature and decreasing system density. Our results are also compared to those we recently obtained in an investigation of pure FeCl2 from supercritical water. We find both increasing nucleation rates and a decreasing size of the critical cluster with increasing amount of NaCl.
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来源期刊
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.














