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

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

1.1K
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.
1.1K
Phase Transitions: Vaporization and Condensation02:39

Phase Transitions: Vaporization and Condensation

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The physical form of a substance changes on changing its temperature. For example, raising the temperature of a liquid causes the liquid to vaporize (convert into vapor). The process is called vaporization—a surface phenomenon. Vaporization occurs when the thermal motion of the molecules overcome the intermolecular forces, and the molecules (at the surface) escape into the gaseous state. When a liquid vaporizes in a closed container, gas molecules cannot escape. As these gas phase...
17.5K
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

811
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...
811
Network Covalent Solids02:18

Network Covalent Solids

13.4K
Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
13.4K
Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

2.1K
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...
2.1K

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Related Experiment Video

Updated: Jun 11, 2025

Characterization of Thermal Transport in One-dimensional Solid Materials
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Characterization of Thermal Transport in One-dimensional Solid Materials

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Thermal transport in C6N7monolayer: a machine learning based molecular dynamics study.

Jing Wan1, Guanting Li1, Zeyu Guo1

  • 1School of Mechanics and Safety Engineering, Zhengzhou University, Zhengzhou 450001, People's Republic of China.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|September 30, 2024
PubMed
Summary
This summary is machine-generated.

Researchers investigated the thermal conductivity of novel C6N7 carbon nitride monolayers using machine learning potential and molecular dynamics simulations. Findings show phonon transport, temperature, and sample length significantly impact thermal properties, crucial for electronic and photonic devices.

Keywords:
C6N7 monolayermachine learning potentialmolecular dynamics simulationthermal transport

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Nanotechnology

Background:

  • Novel C6N7 carbon nitride monolayers show promise for semiconductors, sensors, and gas separation.
  • Thermal transport properties are critical for the performance and reliability of these applications.

Purpose of the Study:

  • To investigate the thermal conductivity of C6N7 monolayers.
  • To understand the influence of phonon transport, temperature, and sample length on thermal conductivity.

Main Methods:

  • Machine learning potential (MLP) was developed.
  • Molecular dynamics (MD) simulations were employed, including homogeneous non-equilibrium and non-equilibrium methods.
  • Spectral decomposition was used to analyze phonon contributions.

Main Results:

  • Low-frequency and in-plane phonon modes were found to dominate thermal conductivity.
  • Thermal conductivity decreases with increasing temperature due to enhanced phonon-phonon scattering.
  • Thermal conductivity increases with increasing sample length.

Conclusions:

  • MD simulations with MLP provide insights into the lattice thermal conductivity of C6N7 compounds.
  • These findings are valuable for developing advanced electronic and photonic devices.
  • Understanding thermal transport is key to optimizing C6N7-based technologies.