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Related Concept Videos

Phase Diagrams of Ternary Systems01:28

Phase Diagrams of Ternary Systems

Consider a ternary system, which is composed of three components: water (W), ethanoic acid (E), and trichloromethane (T). Here, Ethanoic acid (E) is fully miscible with both water (W) and trichloromethane (T), meaning it can mix entirely with either of them. However, water and trichloromethane have partial miscibility, meaning they can only mix to a certain extent, beyond which two separate phases will form.The phase diagram of a ternary system is represented as an equilateral triangle, where...
Phase Diagrams02:39

Phase Diagrams

A phase diagram combines plots of pressure versus temperature for the liquid-gas, solid-liquid, and solid-gas phase-transition equilibria of a substance. These diagrams indicate the physical states that exist under specific conditions of pressure and temperature and also provide the pressure dependence of the phase-transition temperatures (melting points, sublimation points, boiling points). Regions or areas labeled solid, liquid, and gas represent single phases, while lines or curves represent...
Phase Diagram01:24

Phase Diagram

A phase diagram is a graphical representation of the physical states of a substance under different conditions of temperature and pressure. It shows the boundaries between solid, liquid, and gas phases and the conditions at which these phases coexist in equilibrium. An area in a phase diagram represents a single phase, whereas lines or phase boundaries represent the equilibrium between two phases.In the phase diagram of water, the boundary line between the solid and liquid states illustrates...
Phase Diagram01:19

Phase Diagram

The phase of a given substance depends on the pressure and temperature. Thus, plots of pressure versus temperature showing the phase in each region provide considerable insights into the thermal properties of substances. Such plots are known as phase diagrams. For instance, in the phase diagram for water (Figure 1), the solid curve boundaries between the phases indicate phase transitions (i.e., temperatures and pressures at which the phases coexist).
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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...

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Methane Hydrate Crystallization on Sessile Water Droplets
08:46

Methane Hydrate Crystallization on Sessile Water Droplets

Published on: May 26, 2021

Determining the three-phase coexistence line in methane hydrates using computer simulations.

M M Conde1, C Vega

  • 1Dept. Química-Física I, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain.

The Journal of Chemical Physics
|August 17, 2010
PubMed
Summary
This summary is machine-generated.

Molecular dynamics simulations accurately predict methane hydrate equilibrium. The TIP4P/Ice water model aligns with experimental data, validating its use for methane-water phase behavior studies.

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A Microfluidic Approach for the Study of Ice and Clathrate Hydrate Crystallization
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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Accurate prediction of methane hydrate phase behavior is crucial for energy resource management and geological stability.
  • Understanding the three-phase coexistence line (solid hydrate-liquid water-gaseous methane) is essential for predicting hydrate formation and dissociation.

Purpose of the Study:

  • To estimate the three-phase coexistence line for the water-methane binary mixture using molecular dynamics simulations.
  • To evaluate the performance of different water models (TIP4P, TIP4P/2005, TIP4P/Ice) in reproducing experimental data for methane hydrate equilibrium.

Main Methods:

  • Direct coexistence simulations were employed to determine equilibrium temperatures at various pressures (40, 100, 400 bar).
  • Water was modeled using TIP4P, TIP4P/2005, or TIP4P/Ice potentials, while methane was treated as a Lennard-Jones site.
  • Lorentz-Berthelot combining rules were applied for cross-interaction parameters, with polarization effects considered for TIP4P/2005.

Main Results:

  • Simulations using different global compositions yielded consistent predictions for three-phase coexistence temperatures.
  • The TIP4P/Ice water model demonstrated agreement with experimental data for methane hydrate equilibrium.
  • This agreement is attributed to the TIP4P/Ice model's accurate reproduction of the ice I(h) melting point.

Conclusions:

  • The TIP4P/Ice model is a reliable choice for simulating methane-water systems and predicting hydrate phase behavior.
  • Molecular dynamics simulations provide a valuable tool for understanding and predicting complex phase equilibria in binary mixtures.