Towards understanding the catalytic properties of lead-based ballistic modifiers in double base propellants
文献情報
Lisette R. Warren, Colin R. Pulham, Carole A. Morrison
Lead-based ballistic modifiers are additives in double base propellants (DBPs) which render the burn rate insensitive to changes in pressure within a defined pressure range, thus imparting greater control of combustion conditions. In-coming European legislation will soon ban the use of lead in propellant formulations, however, and few suitable candidate replacement materials are currently available. In an effort to understand better the unique properties offered by lead-based modifiers, we present a first-principles computational study on Pb, PbO, PbO2, SnO2 and Bi2O3, all of which have been investigated experimentally as ballistic modifier materials. Our study demonstrates that various quantifiable properties exist for the lead-based materials. Overall, they have narrower electronic band gaps, lower surface energies and lower surface work functions than the lead-free systems, indicating a greater propensity to form stable chemical surfaces with higher catalytic activity. We also show that of the set, only Pb and α-PbO can support the formation of a weakly bound layer of amorphous carbon, a key experimental observable in the burning of DBPs.
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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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