Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Polymer Classification: Crystallinity01:21

Polymer Classification: Crystallinity

2.8K
Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
2.8K
Molecular Models02:00

Molecular Models

38.3K
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.
38.3K
Polymer Classification: Stereospecificity01:26

Polymer Classification: Stereospecificity

2.4K
Polymerization generates chiral centers along the entire backbone of a polymer chain. Accordingly, the stereochemistry of the substituent group has a significant effect on polymer properties. Polymers formed from monosubstituted alkene monomers feature chiral carbons at every alternate position in the polymer backbone. Relative to the predominant orientation of substituents at the adjacent chiral carbons, the polymer can exist in three different configurations: isotactic, syndiotactic, and...
2.4K
Polymers02:34

Polymers

35.7K
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...
35.7K
Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

3.4K
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.
3.4K
Molecular Weight of Step-Growth Polymers01:08

Molecular Weight of Step-Growth Polymers

2.2K
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...
2.2K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Single-Chain Studies Reveal that Neutral Poly(2-ethyl-2-oxazoline) Exhibits Polyelectrolyte-like Behavior in Aqueous Solutions.

Polymer science & technology (Washington, D.C.)·2026
Same author

Stoichiometric-like ion-dipole coordination saturation in an isolated polymer-ion system: Single-molecule force spectroscopy and theoretical insights.

The Journal of chemical physics·2026
Same author

Cholesterol Mediates Gp41 Linear Aggregation and Enhanced Membrane Curvature during HIV-1 Infection.

The journal of physical chemistry. B·2026
Same author

The Role of Stereoregularity in Polypropylene Melts: Insights from Coarse-Grained Simulations.

Langmuir : the ACS journal of surfaces and colloids·2026
Same author

Tailor-Made Tetradentate Bis(Pyridyl Triazole) Pincer Ligands toward Selective Complexation and Extraction of Palladium.

Inorganic chemistry·2026
Same author

Tuning the Liquid-Liquid Phase Separation of FUS by Phosphorylation: A Role of Domain-Specific Compensation.

The journal of physical chemistry. B·2026
Same journal

DeepDOX1: A Dual-Drive Framework Integrating Deep Learning and First-Principles Quantum Chemistry for Drug-Protein Affinity Prediction.

JACS Au·2026
Same journal

Catalyst-Controlled Regiodivergent C-H Olefination of Furanyl Carbamates through a Rational Approach.

JACS Au·2026
Same journal

Charting the Biosynthetic Landscape of Hybrid Polyketide-Nonribosomal Peptide-Specialized Lipids.

JACS Au·2026
Same journal

Valence-State-Dependent Surface Lattice Oxygen in CeO<sub>2</sub>‑Modified VPO Catalysts: Elucidating the Mechanism of <i>n</i>‑Butane Selective Oxidation to Maleic Anhydride.

JACS Au·2026
Same journal

Quantitative Insights into Pressure-Dependent Mass Transport and Reaction Kinetics in Electrochemical CO<sub>2</sub> Reduction.

JACS Au·2026
Same journal

3‑Methylthiopropionic Acid Kills Carbapenem-Resistant <i>Klebsiella pneumoniae</i> by Disrupting Membrane Integrity and Bioenergetics.

JACS Au·2026
See all related articles

Related Experiment Video

Updated: Jun 29, 2025

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
09:17

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

3.1K

Chemically Specific Systematic Coarse-Grained Polymer Model with Both Consistently Structural and Dynamical

Xu-Ze Zhang1, Rui Shi1, Zhong-Yuan Lu1

  • 1State Key Laboratory of Supramolecular Structure and Materials, Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130021, China.

JACS Au
|April 1, 2024
PubMed
Summary
This summary is machine-generated.

Developing accurate coarse-grained (CG) models for polymer simulations is challenging. This study presents a systematic CG approach combining iterative Boltzmann inversion and generalized Langevin equation dynamics for reliable structural and dynamical property prediction.

More Related Videos

DNA Nanotubes as a Versatile Tool to Study Semiflexible Polymers
08:00

DNA Nanotubes as a Versatile Tool to Study Semiflexible Polymers

Published on: October 25, 2017

6.9K
Interactive Molecular Model Assembly with 3D Printing
06:15

Interactive Molecular Model Assembly with 3D Printing

Published on: August 13, 2020

10.0K

Related Experiment Videos

Last Updated: Jun 29, 2025

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
09:17

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

3.1K
DNA Nanotubes as a Versatile Tool to Study Semiflexible Polymers
08:00

DNA Nanotubes as a Versatile Tool to Study Semiflexible Polymers

Published on: October 25, 2017

6.9K
Interactive Molecular Model Assembly with 3D Printing
06:15

Interactive Molecular Model Assembly with 3D Printing

Published on: August 13, 2020

10.0K

Area of Science:

  • Computational chemistry and materials science
  • Polymer physics and simulations

Background:

  • Coarse-grained (CG) models are essential for simulating polymer systems, but their accuracy relies on reproducing both structural and dynamical properties.
  • Developing chemically specific CG models is difficult due to strong correlations between properties across scales and the memory effect from chain connectivity.

Purpose of the Study:

  • To develop a systematic coarse-grained (CG) modeling approach that accurately captures both structural and dynamical properties of polymer systems.
  • To combine the iterative Boltzmann inversion (IBI) method with generalized Langevin equation (GLE) dynamics for enhanced CG simulations.

Main Methods:

  • Employed the iterative Boltzmann inversion (IBI) method to derive conservative coarse-grained potentials, ensuring accurate structural properties.
  • Integrated a Rouse-type delta function and a time-dependent short-time kernel within the generalized Langevin equation (GLE) framework to achieve correct dynamical properties.
  • Reconstructed the short-time kernel iteratively using velocity autocorrelation functions (ACF) from all-atomistic (AA) simulations.

Main Results:

  • The developed CG model successfully reproduced structural properties, including radial distribution, intramolecular bond, and angle distributions for polystyrene.
  • Dynamical properties such as mean-square displacement, velocity ACF, and force ACF showed quantitative agreement with reference all-atomistic (AA) simulations.
  • Collective properties from the GLE-CG model also demonstrated reasonable agreement with AA simulations.

Conclusions:

  • The combined IBI and GLE approach provides a systematic and effective method for developing chemically specific coarse-grained polymer models.
  • This methodology ensures accurate representation of both structural and dynamical behaviors, crucial for reliable polymer simulations.
  • The study validates the practical efficiency of the Rouse-type delta function and time-dependent kernel in GLE for capturing polymer dynamics.