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Related Concept Videos

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

1.4K
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
1.4K
Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

2.3K
Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in 1,5-hexadiene, referred...
2.3K
Thermal Electrocyclic Reactions: Stereochemistry01:17

Thermal Electrocyclic Reactions: Stereochemistry

2.3K
The stereochemistry of electrocyclic reactions is strongly influenced by the orbital symmetry of the polyene HOMO. Under thermal conditions, the reaction proceeds via the ground-state HOMO.
Selection Rules: Thermal Activation
Conjugated systems containing an even number of π-electron pairs undergo a conrotatory ring closure. For example, thermal electrocyclization of (2E,4E)-2,4-hexadiene, a conjugated diene containing two π-electron pairs, gives trans-3,4-dimethylcyclobutene.
2.3K
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

1.1K
At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
1.1K
Stability of Substituted Cyclohexanes02:30

Stability of Substituted Cyclohexanes

14.3K
This lesson discusses the stability of substituted cyclohexanes with a focus on energies of various conformers and the effect of 1,3-diaxial interactions.
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
14.3K
Cycloaddition Reactions: MO Requirements for Thermal Activation01:16

Cycloaddition Reactions: MO Requirements for Thermal Activation

4.0K
Thermal cycloadditions are reactions where the source of activation energy needed to initiate the reaction is provided in the form of heat. A typical example of a thermally-allowed cycloaddition is the Diels–Alder reaction, which is a [4 + 2] cycloaddition. In contrast, a [2 + 2] cycloaddition is thermally forbidden.
4.0K

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Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
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Unsupervised Learning-Based Multiscale Model of Thermochemistry in 1,3,5-Trinitro-1,3,5-triazinane (RDX).

Michael N Sakano1, Ahmed Hamed2, Edward M Kober3

  • 1School of Materials Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907, United States.

The Journal of Physical Chemistry. A
|October 28, 2020
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Summary

A new multiscale model integrates molecular dynamics and continuum methods to simulate high-energy materials like RDX. This approach accurately captures thermal and chemical processes, aiding in understanding detonation initiation.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Chemical Engineering

Background:

  • High-energy materials (HEMs) exhibit complex responses to stimuli due to coupled processes across multiple scales.
  • Existing models struggle to capture the disparate temporal and spatial scales involved in HEMs' reactions.
  • Understanding these reactions is critical for predicting material behavior and ensuring safety.

Purpose of the Study:

  • To develop a multiscale model for simulating the behavior of 1,3,5-trinitro-1,3,5-triazinane (RDX).
  • To integrate reactive and nonreactive molecular dynamics (MD) with continuum descriptions for improved accuracy.
  • To enable the study of detonation initiation phenomena at larger scales.

Main Methods:

  • Utilized reactive and nonreactive molecular dynamics (MD) simulations to inform a continuum model.
  • Employed unsupervised learning (non-negative matrix factorization) for coarse-graining and identification of reaction components.
  • Developed a reduced-order chemical kinetics model based on MD simulation data.
  • Calibrated kinetics parameters and heat evolution using isothermal and adiabatic MD simulations.

Main Results:

  • The multiscale model accurately predicted the evolution of cylindrical hotspots (10 nm diameter) in RDX.
  • Excellent agreement was found between the model and MD simulations for both hotspot quenching and deflagration wave transition.
  • The model successfully captured thermal transport and chemical reaction dynamics.

Conclusions:

  • The developed multiscale model provides a robust framework for simulating HEMs.
  • This approach bridges the gap between atomistic detail and macroscopic phenomena relevant to detonation.
  • The validated model can assess the criticality of hotspots at scales inaccessible to pure atomistic simulations.