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Related Concept Videos

Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

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.
Molecular Weight of Step-Growth Polymers01:08

Molecular Weight of Step-Growth Polymers

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...
Determination of Molar Masses of Polymers II01:27

Determination of Molar Masses of Polymers II

Polymer samples typically consist of macromolecular chains with a distribution of lengths, resulting in a range of molar masses rather than a single discrete value. Conventional descriptors such as the number-average molar mass and weight-average molar mass quantify this distribution but do not fully capture polymer behavior in solution..The viscosity-average molar mass provides a more realistic description of polymer behavior in solution because it accounts for the enhanced contribution of...
Determination of Molar Masses of Polymers I01:24

Determination of Molar Masses of Polymers I

Polymerization produces macromolecules with a range of chain lengths due to the random nature of molecular growth processes. As chains form and terminate at different stages, a single polymer sample contains molecules of varying sizes rather than a uniform structure. This variability is described using average molar masses and distribution-related parameters, which together provide a comprehensive understanding of polymer characteristics.The distribution of molar masses plays a critical role in...
Polymers: Defining Molecular Weight01:01

Polymers: Defining Molecular Weight

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...
Generalized Hooke's Law01:22

Generalized Hooke's Law

The generalized Hooke's Law is a broadened version of Hooke's Law, which extends to all types of stress and in every direction. Consider an isotropic material shaped into a cube subjected to multiaxial loading. In this scenario, normal stresses are exerted along the three coordinate axes. As a result of these stresses, the cubic shape deforms into a rectangular parallelepiped. Despite this deformation, the new shape maintains equal sides, and there is a normal strain in the direction of the...

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Related Experiment Video

Updated: Jun 21, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Multiscaled density-functional theory for helical polymers.

Xiaofei Xu1, Dapeng Cao

  • 1Division of Molecular and Materials Simulation, Key Laboratory for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, People's Republic of China.

The Journal of Chemical Physics
|August 14, 2009
PubMed
Summary
This summary is machine-generated.

We developed a new density-functional theory (DFT) for helical polymers, improving computational efficiency. This theory accurately predicts polymer self-assembly on surfaces, revealing how helical structure and surface attraction influence monolayer formation.

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Published on: April 12, 2019

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Area of Science:

  • Polymer Science
  • Computational Chemistry
  • Materials Science

Background:

  • Helical polymers exhibit complex self-assembly behaviors.
  • Accurate theoretical models are needed to predict their behavior on surfaces.
  • Computational efficiency is a key challenge in polymer simulations.

Purpose of the Study:

  • To develop a novel density-functional theory (DFT) for helical polymers.
  • To incorporate a multiscaled finite element approach for computational efficiency.
  • To investigate the self-assembly of helical polymers on hydrophobic surfaces.

Main Methods:

  • Developed a DFT incorporating orientational potential for helical polymers.
  • Implemented a multiscaled finite element approach for efficient computation.
  • Validated the approach by comparing with Monte Carlo data for flexible and rodlike polymers.

Main Results:

  • The theory accurately predicts polymer self-assembly, density profiles, and orientational distributions.
  • Monolayer formation depends on the ratio of helical radii (R) to height (H) and surface attraction.
  • Helical conformation generally hinders self-assembly compared to non-coiled structures.

Conclusions:

  • The proposed DFT and computational approach provide accurate predictions for helical polymer self-assembly.
  • Understanding the interplay between polymer conformation and surface properties is crucial for designing self-assembled materials.
  • The study offers insights into controlling monolayer formation through structural and environmental factors.