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Polymers02:34

Polymers

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The word polymer is derived from the Greek words “poly” which means “many” and “mer” which means “parts”. Polymers are long chains of molecules composed of repeating units of smaller molecules, known as monomers. They either occur naturally, such as DNA and proteins, or can be constructed synthetically, like plastics. They have varied structural characteristics, such as linear chains, branched chains, or complex networks, that contribute to the...
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Polymers: Defining Molecular Weight01:01

Polymers: Defining Molecular Weight

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Unlike small molecules with definite molecular weights, polymers are a mixture of individual polymer chains of varying lengths, each with a unique molecular weight.  So, the molecular weight of a polymer is expressed as an average value based on the average size of the polymer chains. The two most common forms of averages used for polymers are the number average molecular weight and weight average molecular weight.
The number average molecular weight (Mn) is the summation of the number...
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Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

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For any given polymer, the weight average molecular weight (Mw) is higher than, if not equal to, the number average molecular weight (Mn). The only situation in which the weight average molecular weight and the number average molecular weight are equal is when a polymer consists only of chains with equal molecular weight. However, this never happens in a synthetic polymer, since it is difficult to control the polymerization process up to a molecular level with accuracy to a hundred percent.
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Molecular Weight of Step-Growth Polymers01:08

Molecular Weight of Step-Growth Polymers

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Step growth polymerization involves bi or multifunctional monomers. Bifunctional monomers react to form linear step growth polymers, whereas multifunctional monomers react to form non-linear or branched polymers.
As the step-growth polymerization involves step-wise condensation of monomers, the molecular weight also builds up eventually. Consequently, high molecular weight polymers are obtained at the late stages of the polymerization, where 99% of monomers have been consumed.
The extent of the...
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Electron Transport Chains01:28

Electron Transport Chains

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The final stage of cellular respiration is oxidative phosphorylation that consists of two steps: the electron transport chain and chemiosmosis. The electron transport chain is a set of proteins found in the inner mitochondrial membrane in eukaryotic cells. Its primary function is to establish a proton gradient that can be used during chemiosmosis to produce ATP and generate electron carriers, such as NAD+ and FAD, that are used in glycolysis and the citric acid cycle.
The ETC is comprised of...
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Parallel Resonance01:23

Parallel Resonance

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The parallel RLC circuit is an arrangement where the resistor (R), inductor (L), and capacitor (C) are all connected to the same nodes and, as a result, share the same voltage across them. The parallel RLC circuit is analyzed in terms of admittance (Y), which reflects the ease with which current can flow. The admittance is given by:
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Updated: Jan 23, 2026

Ethylene Polymerizations Using Parallel Pressure Reactors and a Kinetic Analysis of Chain Transfer Polymerization
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Ethylene Polymerizations Using Parallel Pressure Reactors and a Kinetic Analysis of Chain Transfer Polymerization

Published on: November 27, 2015

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A parallel algorithm to produce long polymer chains in molecular dynamics.

C A Lemarchand1, D Bousquet1, B Schnell2

  • 1CEA-DAM-DIF, F-91297 Arpajon, France.

The Journal of Chemical Physics
|June 17, 2019
PubMed
Summary
This summary is machine-generated.

This study introduces a parallel algorithm for polymer simulations, mimicking chemical polymerization to efficiently generate large polymer melts. The method produces long polymer chains with accurate properties, nearing equilibrium quickly.

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Last Updated: Jan 23, 2026

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Area of Science:

  • Computational chemistry
  • Materials science
  • Polymer physics

Background:

  • Generating initial polymer melt configurations for simulations above entanglement molecular weight is computationally challenging.
  • Existing methods often struggle with efficiency and scalability for large systems.

Purpose of the Study:

  • To adapt a chemical polymerization-mimicking algorithm for all-atom force field simulations.
  • To develop a parallel and efficient method for generating initial polymer melt configurations.

Main Methods:

  • Sequential bond creation and relaxation from a monomer bath.
  • Parallel implementation leveraging classical molecular dynamics code structure.
  • Adaptation for all-atom force fields.

Main Results:

  • Generation of large systems up to 7 million atoms.
  • Linear scaling of simulation time with chain length for long chains.
  • Production of polymer chains up to ~2000 carbons with accurate thermodynamic and structural properties.
  • Near-equilibrium chain conformations achieved within picoseconds of simulation.

Conclusions:

  • The proposed algorithm offers an efficient and scalable solution for generating initial polymer melt configurations.
  • The method produces high-quality polymer structures suitable for further simulation and analysis.
  • The algorithm's versatility allows for the creation of various polymer architectures, including copolymers and blends.