Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Physical Properties of Ethers02:17

Physical Properties of Ethers

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...
Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility02:34

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility

Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
Vapor Pressure02:34

Vapor Pressure

When a liquid vaporizes in a closed container, gas molecules cannot escape. As these gas phase molecules move randomly about, they will occasionally collide with the surface of the condensed phase, and in some cases, these collisions will result in the molecules re-entering the condensed phase. The change from the gas phase to the liquid is called condensation. When the rate of condensation becomes equal to the rate of vaporization, neither the amount of the liquid nor the amount of the vapor...
Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

The formation of a solution is an example of a spontaneous process, a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
Structure and Nomenclature of Ethers02:28

Structure and Nomenclature of Ethers

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
Based on their attached substituent groups, ethers can be classified into two...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

A Machine Learning Force Field for Bio-Macromolecular Modeling Based on Quantum Chemistry-Calculated Interaction Energy Datasets.

Bioengineering (Basel, Switzerland)·2024
Same author

Intermolecular Non-Bonded Interactions from Machine Learning Datasets.

Molecules (Basel, Switzerland)·2023
Same author

A Minimum Quantum Chemistry CCSD(T)/CBS Data Set of Dimeric Interaction Energies for Small Organic Functional Groups: Heterodimers.

ACS omega·2022
Same author

A minimum quantum chemistry CCSD(T)/CBS dataset of dimeric interaction energies for small organic functional groups.

The Journal of chemical physics·2020
Same author

[Characteristics and Source Apportionment of Carbon Components in Road Dust PM<sub>2.5</sub> and PM<sub>10</sub> During Spring in Tianjin Derived by Using the Quadrat Sampling Method].

Huan jing ke xue= Huanjing kexue·2019
Same author

Coarse-Grained Simulations Using a Multipolar Force Field Model.

Materials (Basel, Switzerland)·2018

Related Experiment Video

Updated: May 25, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

Liquid properties of dimethyl ether from molecular dynamics simulations using ab initio force fields.

Shi-Bao Wang1, Arvin Huang-Te Li, Sheng D Chao

  • 1Institute of Applied Mechanics, National Taiwan University, Taipei, Taiwan, Republic of China.

Journal of Computational Chemistry
|January 27, 2012
PubMed
Summary

This study introduces a new ab initio force field for dimethyl ether (DME) simulations. The new model accurately predicts liquid DME properties, including diffusion and viscosity, from first principles.

More Related Videos

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
07:31

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Published on: September 1, 2023

Related Experiment Videos

Last Updated: May 25, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
07:31

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Published on: September 1, 2023

Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Materials Science

Background:

  • Dimethyl ether (DME) is a significant industrial chemical with diverse applications.
  • Accurate simulation of liquid DME properties is crucial for process design and optimization.
  • Existing empirical force fields may not fully capture the nuances of DME's intermolecular interactions.

Purpose of the Study:

  • To develop and validate a novel ab initio force field for simulating liquid dimethyl ether (DME).
  • To assess the accuracy of the new force field by comparing simulation results with experimental data and existing empirical models.
  • To establish a reliable computational tool for predicting DME's structural and dynamical properties from first principles.

Main Methods:

  • Ab initio potential energy calculations using second-order Møller-Plesset (MP2) perturbation theory with augmented correlation-consistent basis sets (up to aug-cc-pVQZ).
  • Construction of a 3-site united atom force field model based on the calculated ab initio data.
  • Molecular dynamics simulations of liquid DME using the newly developed force field.
  • Comparison of simulation results (radial distribution functions, self-diffusion coefficients, shear viscosities) with experimental measurements and Jorgensen-Ibrahim empirical force field.

Main Results:

  • The newly constructed ab initio force field for DME demonstrates quantitative agreement with experimental data.
  • Simulation results for atom-wise radial distribution functions, self-diffusion coefficients, and shear viscosities closely match experimental values.
  • The ab initio force field outperforms the empirical Jorgensen-Ibrahim force field in reproducing key liquid properties.

Conclusions:

  • The developed ab initio force field provides a highly accurate representation of liquid dimethyl ether.
  • This force field enables reliable prediction of DME's properties from first principles, minimizing reliance on empirical input.
  • The study offers a robust computational approach for future investigations into DME's behavior and applications.