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

4.2K
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...
4.2K
Polymer Classification: Stereospecificity01:26

Polymer Classification: Stereospecificity

3.4K
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...
3.4K
Polymers02:34

Polymers

42.6K
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...
42.6K
Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

5.0K
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.
5.0K
Thermosensation01:43

Thermosensation

34.6K
Peripheral thermosensation is the perception of external temperature. A change in temperature (on the surface of the skin and other tissues) is detected by a family of temperature-sensitive ion channels called Transient Receptor Potential, or TRP, receptors. These receptors are located on free nerve endings. Those detecting cold temperatures are closer to the surface of the skin than the nerve endings detecting warmth. These thermoTRP channels, while temperature selective, have relatively...
34.6K
Molecular Weight of Step-Growth Polymers01:08

Molecular Weight of Step-Growth Polymers

3.0K
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...
3.0K

You might also read

Related Articles

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

Sort by
Same author

Forecasting molecular dynamics energetics of polymers in solution from supervised machine learning.

Chemical science·2022
Same author

Distinctive Formation of PEG-Lipid Nanopatches onto Solid Polymer Surfaces Interfacing Solvents from Atomistic Simulation.

The journal of physical chemistry. B·2021
Same author

Solutions and Condensed Phases of PEG<sub>2000</sub> from All-Atom Molecular Dynamics.

The journal of physical chemistry. B·2021
Same author

Modeling oxidised polypyrrole in the condensed phase with a novel force field.

Journal of physics. Condensed matter : an Institute of Physics journal·2021
Same author

Exploring with Molecular Dynamics the Structural Fate of PLGA Oligomers in Various Solvents.

The journal of physical chemistry. B·2019
Same author

Modeling the Tertiary Structure of the Rift Valley Fever Virus L Protein.

Molecules (Basel, Switzerland)·2019

Related Experiment Video

Updated: Mar 14, 2026

Fabricating Degradable Thermoresponsive Hydrogels on Multiple Length Scales via Reactive Extrusion, Microfluidics, Self-assembly, and Electrospinning
12:07

Fabricating Degradable Thermoresponsive Hydrogels on Multiple Length Scales via Reactive Extrusion, Microfluidics, Self-assembly, and Electrospinning

Published on: April 16, 2018

14.2K

Thermoresponsive Polymers under Solvent Flow through Molecular Dynamics.

Scott D Hopkins1, Estela Blaisten-Barojas1

  • 1Center for Simulation and Modeling (formerly, Computational Materials Science Center) and Department of Computational and Data Sciences, George Mason University, Fairfax, Virginia 22030, United States.

The Journal of Physical Chemistry. B
|March 13, 2026
PubMed
Summary

This study introduces a novel flow molecular dynamics method for simulating polymer solutions. The method reveals a velocity threshold for polymer elongation and demonstrates thermoresponsive polymer behavior in silico.

More Related Videos

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
06:55

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Published on: September 26, 2016

8.5K
Preparation of Thermoresponsive Nanostructured Surfaces for Tissue Engineering
12:22

Preparation of Thermoresponsive Nanostructured Surfaces for Tissue Engineering

Published on: March 1, 2016

8.8K

Related Experiment Videos

Last Updated: Mar 14, 2026

Fabricating Degradable Thermoresponsive Hydrogels on Multiple Length Scales via Reactive Extrusion, Microfluidics, Self-assembly, and Electrospinning
12:07

Fabricating Degradable Thermoresponsive Hydrogels on Multiple Length Scales via Reactive Extrusion, Microfluidics, Self-assembly, and Electrospinning

Published on: April 16, 2018

14.2K
Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
06:55

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Published on: September 26, 2016

8.5K
Preparation of Thermoresponsive Nanostructured Surfaces for Tissue Engineering
12:22

Preparation of Thermoresponsive Nanostructured Surfaces for Tissue Engineering

Published on: March 1, 2016

8.8K

Area of Science:

  • Computational Physical Chemistry and Engineering
  • Molecular Dynamics Simulations
  • Polymer Science

Background:

  • Traditional computational methods for laminar flow of dilute polymer solutions (LFDPS) struggle to capture atomic-scale molecular characteristics.
  • Flow molecular dynamics (FMD) offers a promising alternative for simulating molecular solution flows, but its applications in condensed phases are limited.
  • Existing coarse-grained and continuum fluid dynamics approaches require user-defined parameters that hinder accurate reproduction of molecular behavior.

Purpose of the Study:

  • To investigate the suitability of a de novo nonequilibrium molecular dynamics (NEMD) approach for LFDPS.
  • To explore the atomistic mechanisms of polymer structure changes under flow conditions.
  • To demonstrate the feasibility of in silico LFDPS experiments with thermoresponsive polymers.

Main Methods:

  • Utilized a custom modified OPLS-AA force field within a de novo NEMD framework.
  • Simulated LFDPS using three solvents (water, water/glycerol mixture, glycerol) and two thermoresponsive polymers (PNIPAM, PDEA).
  • Conducted simulations for 200 ns to observe energy and polymer structure dynamics under applied flow.

Main Results:

  • The NEMD approach provided a descriptive atomistic perspective of directed flow in dilute polymer solutions.
  • Identified a critical flow velocity threshold (v_th) required for polymer elongation from globular to extended coil states.
  • Demonstrated that in silico LFDPS experiments with thermoresponsive polymers are achievable at temperatures 10-40 K above standard conditions.

Conclusions:

  • The developed FMD methodology accurately captures LFDPS at an atomistic level, overcoming limitations of traditional methods.
  • The identified flow velocity threshold is a key parameter influencing polymer conformation changes.
  • Thermoresponsive polymers offer tunable LFDPS systems controllable by flow velocity and temperature, suitable for microfluidics and biosensing applications.