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Physical Properties of Alkanes02:33

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...
Phase Transitions: Sublimation and Deposition02:33

Phase Transitions: Sublimation and Deposition

Some solids can transition directly into the gaseous state, bypassing the liquid state, via a process known as sublimation. At room temperature and standard pressure, a piece of dry ice (solid CO2) sublimes, appearing to gradually disappear without ever forming any liquid. Snow and ice sublimate at temperatures below the melting point of water, a slow process that may be accelerated by winds and the reduced atmospheric pressures at high altitudes. When solid iodine is warmed, the solid sublimes...
Relative Stabilities of Alkenes01:59

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.
Phase Transitions02:31

Phase Transitions

Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to occupy...
Phase Transitions01:21

Phase Transitions

A phase transition is the process in which a substance changes from one state of matter to another, like from a solid to a liquid, liquid to gas, or vice versa, at a specific temperature and under given pressure conditions. This change is spontaneous and is affected by alterations in temperature and pressure. These parameters impact the strength of the forces between molecules (intermolecular forces) in the substance.During a phase transition, both the initial and final phases of the substance...
Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes02:14

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...

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Related Experiment Video

Updated: Jun 3, 2026

High-pressure Sapphire Cell for Phase Equilibria Measurements of CO2/Organic/Water Systems
05:46

High-pressure Sapphire Cell for Phase Equilibria Measurements of CO2/Organic/Water Systems

Published on: January 24, 2014

Transferable potentials for phase equilibria-coarse-grain description for linear alkanes.

Katie A Maerzke1, J Ilja Siepmann

  • 1Department of Chemistry, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, USA.

The Journal of Physical Chemistry. B
|March 15, 2011
PubMed
Summary

Developing transferable coarse-grain potentials enables larger molecular simulations. This study presents a systematic method to create these potentials, achieving accurate vapor-liquid equilibria for alkanes.

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Last Updated: Jun 3, 2026

High-pressure Sapphire Cell for Phase Equilibria Measurements of CO2/Organic/Water Systems
05:46

High-pressure Sapphire Cell for Phase Equilibria Measurements of CO2/Organic/Water Systems

Published on: January 24, 2014

Phase Diagram Characterization Using Magnetic Beads as Liquid Carriers
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Published on: September 4, 2015

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Statistical Mechanics

Background:

  • Coarse-grain potentials significantly extend molecular simulation scales.
  • Transferability of coarse-grain potentials across systems and states is a major challenge.

Purpose of the Study:

  • To develop a systematic procedure for creating transferable coarse-grain potentials.
  • To adapt methods from transferable atomistic potential parametrization for coarse-grain models.

Main Methods:

  • Iterative Boltzmann optimization for bonded interactions.
  • Fitting nonbonded interactions to vapor-liquid coexistence curves.
  • Utilizing the TraPPE-UA force field for reference data.

Main Results:

  • Developed the TraPPE-CG force field for linear alkanes.
  • Achieved accurate vapor-liquid equilibria for neat alkanes (n-hexane to n-triacontane) and binary mixtures.
  • Well-reproduced radial distribution functions and coordination numbers, though peak heights/widths require refinement.

Conclusions:

  • The developed systematic procedure yields transferable coarse-grain potentials.
  • TraPPE-CG demonstrates good accuracy for phase equilibria and structural properties of linear alkanes.
  • Further refinement may be needed for precise peak characteristics in structural analyses.