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Related Concept Videos

Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
Molecular Models02:00

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
π Molecular Orbitals of 1,3-Butadiene01:24

π Molecular Orbitals of 1,3-Butadiene

Conjugated dienes have lower heats of hydrogenation than cumulated and isolated dienes, making them more stable. The enhanced stabilization of conjugated systems can be understood from their π molecular orbitals.
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
Structure of Benzene: Kekulé Model01:07

Structure of Benzene: Kekulé Model

In 1865, August Kekule suggested the structure of benzene according to the structural theory of organic chemistry based on the three assertions—formula of benzene is C6H6, all the hydrogens of benzene are equivalent, and each carbon must have four bonds due to its tetravalency.
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
VSEPR Theory and the Basic Shapes02:52

VSEPR Theory and the Basic Shapes

Overview of VSEPR Theory
Aromatic Hydrocarbon Anions: Structural Overview01:18

Aromatic Hydrocarbon Anions: Structural Overview

Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous overlap of p...

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Related Experiment Video

Updated: May 13, 2026

Chemical Analysis of Water-accommodated Fractions of Crude Oil Spills Using TIMS-FT-ICR MS
08:17

Chemical Analysis of Water-accommodated Fractions of Crude Oil Spills Using TIMS-FT-ICR MS

Published on: March 3, 2017

Four-component united-atom model of bitumen.

J S Hansen1, Claire A Lemarchand, Erik Nielsen

  • 1DNRF Centre Glass and Time, IMFUFA, Department of Science, Systems and Models, Roskilde University, Postbox 260, DK-4000 Roskilde, Denmark. jschmidt@ruc.dk

The Journal of Chemical Physics
|March 15, 2013
PubMed
Summary

We developed a molecular model for bitumen, revealing distinct dynamical time scales and nano-aggregate formation. This model accurately predicts bitumen viscosity and diffusivity, aiding in understanding its complex behavior.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Chemical Engineering

Background:

  • Bitumen's complex molecular structure and dynamics pose challenges for accurate modeling.
  • Understanding bitumen's rheological properties is crucial for its applications.

Purpose of the Study:

  • To develop a coarse-grained molecular model for bitumen.
  • To simulate bitumen dynamics and relaxation processes.
  • To investigate the formation of nano-aggregates within bitumen.

Main Methods:

  • A four-component united-atom molecular model of bitumen was created.
  • Molecular dynamics simulations were performed using GPU-based software.
  • Analysis included mean-square displacement, stress autocorrelation function, and rotational relaxation.

Main Results:

  • Distinct dynamical and rotational relaxation time scales were identified.
  • The stress autocorrelation function showed slow, non-exponential decay.
  • Shear viscosity and modulus indicated a viscous response below 100 MHz.
  • Asphaltene, resin, and resinous oil formed nano-aggregates with longer relaxation times.

Conclusions:

  • The proposed molecular model provides a reasonable agreement with experimental data for viscosity and diffusivity.
  • The model highlights significant dynamical heterogeneity in bitumen due to nano-aggregate formation.
  • This approach enables the study of slow relaxation processes in bitumen.