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Related Concept Videos

Physical Properties of Ethers02:17

Physical Properties of Ethers

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Overview
An ether molecule has a net dipole moment due to the polarity of C–O bonds. Subsequently, boiling points of ethers are lower than those of alcohols of comparable molecular weight and slightly higher than those of hydrocarbons of comparable molecular weight (Table 1).
Ethers can act as hydrogen bond acceptors, making them more water-soluble than hydrocarbons, but since ethers cannot act as hydrogen bond donors, they are much less soluble in water than alcohols. Ethers are considered...
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Dipole Moment of a Molecule
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Structure and Nomenclature of Ethers02:28

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Structure and Bonding
Ethers are organic compounds with an ether functional group which is characterized by an oxygen atom connected to two — identical or different — alkyl, aryl, or vinyl groups. The C–O–C linkage in dimethyl ether — the simplest ether — has an approximately tetrahedral bond angle of 110.3 degrees. The oxygen atom is sp3- hybridized, with the C–O distance being about 140 pm.
Classification of Ethers
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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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Induced Electric Dipoles01:28

Induced Electric Dipoles

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A permanent electric dipole orients itself along an external electric field. This rotation can be quantified by defining the potential energy because the external torque does work in rotating it. Then, the potential energy is minimum at the parallel configuration and maximum at the antiparallel configuration. While the former is a stable equilibrium, the latter is an unstable equilibrium.
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Polymers: Molecular Weight Distribution

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For any given polymer, the weight average molecular weight (Mw) is higher than, if not equal to, the number average molecular weight (Mn). The only situation in which the weight average molecular weight and the number average molecular weight are equal is when a polymer consists only of chains with equal molecular weight. However, this never happens in a synthetic polymer, since it is difficult to control the polymerization process up to a molecular level with accuracy to a hundred percent.
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A Force Field for Poly(oxymethylene) Dimethyl Ethers (OMEn).

Aditya Kulkarni1, Edder J García1, Angelo Damone1

  • 1Laboratory of Engineering Thermodynamics (LTD), Technische Universität Kaiserslautern, Erwin-Schrödinger-Str. 44, 67663 Kaiserslautern, Germany.

Journal of Chemical Theory and Computation
|April 2, 2020
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Summary

A new force field for poly(oxymethylene) dimethyl ethers (OMEn) was developed. This model accurately predicts properties of OMEn, useful as synthetic fuels and solvents.

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Area of Science:

  • Computational Chemistry
  • Materials Science

Background:

  • Poly(oxymethylene) dimethyl ethers (OMEn) are promising oxygenates for synthetic fuels and solvents.
  • Accurate molecular modeling is crucial for understanding and optimizing their properties.

Purpose of the Study:

  • To develop a united atom force field for the OMEn homologous series.
  • To validate the force field against experimental data for liquid densities, vapor pressures, and CO2 solubility.

Main Methods:

  • Quantum mechanical calculations for molecular geometry, internal degrees of freedom, and electrostatic properties.
  • Fitting Lennard-Jones parameters to experimental liquid densities and vapor pressures for OMEn (n=1-4).
  • Molecular simulations to determine critical properties, shear viscosity, and CO2 solubility in OMEn.

Main Results:

  • A validated united atom force field for OMEn (n=1-4) was established.
  • The model accurately predicts critical properties, shear viscosity, and CO2 solubility.
  • Simulation results show good agreement with existing experimental data.

Conclusions:

  • The developed force field provides a reliable tool for simulating OMEn properties.
  • This work facilitates further research and application of OMEn as sustainable fuels and solvents.