Energetics of polymeric carbon monoxide
S A Bonev1, M J Lipp1, J C Crowhurst1
1Lawrence Livermore National Laboratory, Livermore, California 94550, USA.
The Journal of Chemical Physics
|August 8, 2021
Summary
Researchers explored carbon monoxide (CO) transformation into a polymeric solid using first principles theory. This polymeric CO exhibits explosive performance comparable to trinitrotoluene (TNT).
Area of Science:
- Materials Science
- Solid-State Chemistry
- Computational Physics
Background:
- Carbon monoxide (CO) is a simple molecule with complex phase behavior under pressure.
- Understanding CO's high-pressure phases is crucial for materials science and energetic materials research.
Purpose of the Study:
- To investigate the transformation of carbon monoxide from a liquid to a polymeric solid under isothermal compression.
- To determine the structural, thermodynamic, and explosive properties of polymeric CO.
Main Methods:
- First principles theory, specifically density functional theory molecular dynamics simulations with hybrid exchange corrections.
- Synthesis of polymeric CO samples using a large volume press.
- Comparison of theoretical predictions with experimental data.
Main Results:
- The study successfully modeled the transformation of CO into a polymeric solid under compression at room temperature.
- Structural and thermodynamic properties were accurately predicted up to a density of 2.45 g/cc.
- The predicted explosive performance of polymeric CO was found to be comparable to trinitrotoluene (TNT) under optimal conditions.
Conclusions:
- Polymeric carbon monoxide is a stable high-pressure phase with significant energetic potential.
- First principles simulations are a reliable tool for predicting the properties of novel materials.
- Polymeric CO represents a potential new class of energetic materials.
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