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Related Concept Videos

Phase Transitions02:31

Phase Transitions

Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to occupy...
Inductive Effects on Chemical Shift: Overview01:27

Inductive Effects on Chemical Shift: Overview

The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

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...
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must have a...
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this process,...
Phase Transitions01:21

Phase Transitions

A phase transition is the process in which a substance changes from one state of matter to another, like from a solid to a liquid, liquid to gas, or vice versa, at a specific temperature and under given pressure conditions. This change is spontaneous and is affected by alterations in temperature and pressure. These parameters impact the strength of the forces between molecules (intermolecular forces) in the substance.During a phase transition, both the initial and final phases of the substance...

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Phase transitions of methane using molecular dynamics simulations.

S M El-Sheikh1, K Barakat, N M Salem

  • 1Department of Physics, American University in Cairo, Egypt 11511. nohamsalem@yahoo.com

The Journal of Chemical Physics
|April 8, 2006
PubMed
Summary

High-pressure methane (CH4) phase transitions were modeled using molecular dynamics simulations. Results align with experimental data and show a hysteresis effect, offering insights into CH4 behavior under extreme conditions.

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Area of Science:

  • Computational Physics
  • Materials Science
  • Chemical Physics

Background:

  • Understanding the behavior of methane (CH4) under high pressure is crucial for various scientific and industrial applications.
  • Phase transitions in simple molecules like CH4 under extreme conditions are complex and require advanced simulation techniques.

Purpose of the Study:

  • To model and investigate the phase diagram of methane (CH4) under high pressure conditions.
  • To explore phase transitions and hysteresis effects in CH4 using molecular dynamics simulations.

Main Methods:

  • Utilized molecular dynamics simulations with a combination of short-ranged Lennard-Jones and long-ranged electrostatic potentials.
  • Simulated small clusters of CH4 molecules (108 and 256) to analyze phase transitions at varying temperatures.

Main Results:

  • Numerical findings for phase transitions at different temperatures show high consistency with experimental results.
  • The simulations successfully captured and displayed the hysteresis effect in methane's phase behavior.

Conclusions:

  • Molecular dynamics simulations provide a reliable method for studying high-pressure CH4 phase behavior.
  • The observed hysteresis effect warrants further investigation into the dynamics of CH4 phase transitions.