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Relative Stabilities of Alkenes

Relative Stabilities of Alkenes

The relative stability of alkenes can be determined by comparing their heats of hydrogenation. The lower heat of hydrogenation indicates the more stable alkene. The three main factors determining the relative stability of alkenes are i) the number of substituents attached to the double-bond carbon atoms, ii) hyperconjugation, and iii) the stereochemistry of the double bond.

Physical Properties of Alkanes

Physical Properties of Alkanes

Alkanes are nonpolar molecules due to the presence of only carbon and hydrogen atoms. The electronegativity difference between carbon and hydrogen is minimal, and hence alkanes have a zero dipole moment. This leads to the presence of only dispersion forces between the molecules. The strength of dispersion forces is dependent on the surface area of the molecules on which they act. Since the surface area increases with the molecular length for straight-chain alkanes, the dispersion forces also...

Structure of Alkanes

Structure of Alkanes

The formation of carbon-carbon bonds leading to the creation of the carbon chain is the basis of organic chemistry. August Kekulé and Archibald Scott Couper independently developed this idea of carbon chain formation.
Hydrocarbons are the simplest organic compounds composed of carbons and hydrogens. Based on the bond order between carbons, the hydrocarbons are further classified into alkanes, alkenes, and alkynes.
Alkanes are the simplest hydrocarbons with sp3 hybrid carbon atoms. These sp3...

Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes

Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes

The low reactivity in alkanes can be attributed to the non-polar nature of C–C and C–H σ bonds. Alkanes, therefore, were initially termed as “paraffins,” derived from the Latin words: parum, meaning “too little,” and affinis, meaning “affinity.”
Alkanes undergo combustion in the presence of excess oxygen and high-temperature conditions to give carbon dioxide and water. A combustion reaction is the energy source in natural gas, liquified petroleum gas (LPG), fuel oil, gasoline, diesel fuel, and...

Conformations of Ethane and Propane

Conformations of Ethane and Propane

In an organic molecule, free rotation about the carbon-carbon single bond results in energetically different conformers of the molecule. Due to this rotation, called the internal rotation, ethane has two major conformations — staggered and eclipsed.
Staggered conformation is a low energy and more stable conformation with the C-H bonds on the front carbon placed at 60°dihedral angles relative to the C-H bonds on the back carbon, leading to a reduced torsional strain. In staggered ethane, the...

Conformations of Cycloalkanes

Conformations of Cycloalkanes

Adolf von Baeyer attempted to explain the instabilities of small and large cycloalkane rings using the concept of angle strain — the strain caused by the deviation of bond angles from the ideal 109.5° tetrahedral value for sp3 hybridized carbons. However, while cyclopropane and cyclobutane are strained, as expected from their highly compressed bond angles, cyclopentane is more strained than predicted, and cyclohexane is virtually strain-free. Hence, Baeyer’s theory that was based on the...

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Related Experiment Video

Updated: Jun 23, 2026

On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes

On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes

Published on: August 5, 2016

MILCH SHAKE: an efficient method for constraint dynamics applied to alkanes.

A G Bailey¹, C P Lowe

¹Department of Physics, Imperial College London, South Kensington Campus, Prince Consort Road, London SW7 2AZ, United Kingdom. aimeebailey@gmail.com

Journal of Computational Chemistry

|April 18, 2009

Summary

This summary is machine-generated.

We introduce MILC-hybridized SHAKE (MILCH SHAKE), a new method for molecular dynamics simulations. This technique enhances computational efficiency for complex molecular structures like alkanes, offering significant speedups over traditional SHAKE algorithms.

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Last Updated: Jun 23, 2026

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Area of Science:

Computational Chemistry
Molecular Dynamics Simulations
Biophysics

Background:

Molecular dynamics (MD) simulations are crucial for understanding molecular behavior.
Imposing constraints in MD simulations is computationally intensive.
Existing methods like SHAKE are limited in handling complex molecular topologies.

Purpose of the Study:

To develop an efficient method for imposing constraints in molecular dynamics simulations.
To extend constraint methods to complex molecular topologies.
To accelerate simulations of all-atom alkane models.

Main Methods:

Hybridization of the MILC SHAKE algorithm with the SHAKE algorithm.
Development of the MILC-hybridized SHAKE (MILCH SHAKE) methodology.
Application to all-atom models of alkanes, exploiting mass differences.

Main Results:

The MILCH SHAKE method successfully applies to complex molecular topologies.
For higher alkanes, MILCH SHAKE demonstrates a significant speed improvement.
Achieved an order of magnitude speedup compared to the standard SHAKE algorithm.

Conclusions:

MILCH SHAKE offers a more efficient approach to constraint imposition in MD simulations.
The method is particularly advantageous for simulating larger alkane molecules.
This advancement can accelerate molecular dynamics studies in various scientific fields.