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Molecular Models02:00

Molecular Models

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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This lesson delves into the mass spectrometry of branched alkane fragmentation. Branched alkanes possess secondary or tertiary carbon atoms, which generate relatively stable carbocations if the cleavage occurs at the branching point. The high stability of carbocations drives the instant fragmentation of branched alkanes. Accordingly, the branched alkane's molecular ion peak is very weak or invisible in the mass spectra, especially in comparison to a linear alkane.
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The low reactivity in alkanes can be attributed to the non-polar nature of C–C and C–H σ bonds. Alkanes, therefore, were  initially termed as “paraffins,” derived from the Latin words: parum, meaning “too little,” and affinis, meaning “affinity.”
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Mass Spectrometry: Molecular Fragmentation Overview01:20

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The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
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Rocket Propulsion In Empty Space - II01:12

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The motion of a rocket is governed by the conservation of momentum principle. A rocket's momentum changes by the same amount (with the opposite sign) as the ejected gases. As time goes by, the rocket's mass (which includes the mass of the remaining fuel) continuously decreases, and its velocity increases. Therefore, the principle of conservation of momentum is used to explain the dynamics of a rocket's motion. The ideal rocket equation gives the change in velocity that a rocket...
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Chemical Ionization (CI) Mass Spectrometry01:21

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The molecular ion peak of a molecule in the mass spectrum provides vital information for molecular identification. However, conventional electron impact ionization can lead to the rapid dissociation of some molecular ions before they reach the detector. A milder ionization method is required to increase the lifetime of such ionized analyte molecules. Chemical ionization (CI) is a gas-phase protonation reaction useful for mass-analyzing analyte molecules that are easily protonated to yield the...
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Related Experiment Video

Updated: Aug 9, 2025

Laboratory Scale Slow Cook-Off Testing of Rocket Propellants: The Combustion Rate Analysis of a Slowly Heated Propellant CRASH-P Test
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Laboratory Scale Slow Cook-Off Testing of Rocket Propellants: The Combustion Rate Analysis of a Slowly Heated Propellant CRASH-P Test

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Quantum Chemical Modeling of Propellant Degradation.

Jorge L Galvez Vallejo1, Garrett M Tow2, Edward J Maginn2

  • 1Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States.

The Journal of Physical Chemistry. A
|February 15, 2023
PubMed
Summary

This study introduces a quantum chemical method to model propellant degradation, accurately predicting heats of formation for hydroxyl-terminated-polybutadiene (HTPB) fuel with minimal error.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Chemical Engineering

Background:

  • Propellant degradation impacts performance and safety.
  • Accurate modeling of degradation pathways is crucial for fuel design.
  • Hydroxyl-terminated-polybutadiene (HTPB) is a common solid fuel component.

Purpose of the Study:

  • To develop an *ab initio* quantum chemical approach for modeling propellant degradation.
  • To accurately calculate thermochemical quantities for degradation products.
  • To assess the reliability of the computational method against experimental data.

Main Methods:

  • Utilized state-of-the-art bonding analysis and composite methods.
  • Devised potential degradation reactions for HTPB fuel.
  • Applied thermochemical procedures and isodesmic reactions with a modified G3 composite method.

Main Results:

  • Accurate thermochemical quantities were obtained for various degradation structures.
  • Calculated heats of formation showed an average error of approximately 2 kcal/mol compared to experimental values.
  • The modified G3 composite method demonstrated high predictive accuracy.

Conclusions:

  • The presented quantum chemical approach is effective for modeling propellant degradation.
  • The method provides reliable thermochemical data for HTPB degradation.
  • This work contributes to the understanding and design of advanced solid propellants.