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Physical Properties of Alkanes02:33

Physical Properties of Alkanes

15.6K
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...
15.6K
Behavior of Gas Molecules: Molecular Diffusion, Mean Free Path, and Effusion03:48

Behavior of Gas Molecules: Molecular Diffusion, Mean Free Path, and Effusion

31.8K
Although gaseous molecules travel at tremendous speeds (hundreds of meters per second), they collide with other gaseous molecules and travel in many different directions before reaching the desired target. At room temperature, a gaseous molecule will experience billions of collisions per second. The mean free path is the average distance a molecule travels between collisions. The mean free path increases with decreasing pressure; in general, the mean free path for a gaseous molecule will be...
31.8K
Relative Stabilities of Alkenes01:59

Relative Stabilities of Alkenes

16.0K
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.
16.0K
Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility02:34

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

52.8K
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...
52.8K
Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes02:14

Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes

8.2K
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...
8.2K
Structure of Alkanes02:23

Structure of Alkanes

36.4K
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....
36.4K

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Updated: Mar 11, 2026

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
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Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

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Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes.

Nikolay D Kondratyuk1, Genri E Norman1, Vladimir V Stegailov1

  • 1Joint Institute for High Temperatures of the Russian Academy of Sciences, Moscow 125412, Russia.

The Journal of Chemical Physics
|December 3, 2016
PubMed
Summary

Molecular modeling studies reveal inconsistencies in diffusion coefficient calculations. Including long-time tails in velocity autocorrelation functions reconciles Einstein-Smoluchowski and Green-Kubo methods for n-alkanes.

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Area of Science:

  • Computational chemistry and physics
  • Materials science and simulation

Background:

  • Diffusion coefficient calculations are crucial in molecular modeling.
  • Discrepancies exist between Einstein-Smoluchowski (E-S) and Green-Kubo (G-K) methods for complex molecules.
  • Accurate diffusion prediction is vital for understanding molecular dynamics.

Purpose of the Study:

  • To analyze the inconsistency between E-S and G-K methods for diffusion calculations.
  • To investigate the behavior of liquid n-triacontane.
  • To achieve consistency in diffusion coefficient calculations for complex molecular systems.

Main Methods:

  • Molecular dynamics simulations of liquid n-triacontane.
  • Analysis of the velocity autocorrelation function (VACF), including long-time tails.
  • Calculation of diffusion coefficients using both E-S and G-K formalisms.

Main Results:

  • Non-conventional long-time tails were identified in the VACF of n-triacontane.
  • The temperature dependence of the VACF tail decay exponent was determined.
  • Incorporating long-time tail contributions reconciled the E-S and G-K methods.

Conclusions:

  • Proper inclusion of VACF long-time tails resolves E-S/G-K method inconsistencies for n-alkanes.
  • System size and force field parameters influence diffusion rate precision.
  • Hydrogen nuclear quantum effects are likely the final challenge for accurate n-alkane simulation.