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

Predicting Molecular Geometry02:27

Predicting Molecular Geometry

46.4K
VSEPR Theory for Determination of Electron Pair Geometries
46.4K
Chi-square Analysis02:46

Chi-square Analysis

44.4K
The chi-square test is a statistical hypothesis test. It is used to check whether there is a significant difference between an expected value and an observed value. In the context of genetics, it enables us to either accept or reject a hypothesis, based on how much the observed values deviate from the expected values.
The chi-square test was developed by Pearson in 1990.
The first step of performing a Chi-square analysis is to establish a null hypothesis, which assumes that there is no real...
44.4K
Hückel's Rule Diagram of π MOs: Frost Circle01:08

Hückel's Rule Diagram of π MOs: Frost Circle

6.0K
The Frost circle or the inscribed polygon method is a graphical method for determining the relative energies of π molecular orbitals (MOs) for planar, fully conjugated, and monocyclic compounds. This method was first described by A. A. Frost and Boris Musulin in 1953.
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so that...
6.0K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.6K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.6K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

3.2K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
3.2K

You might also read

Related Articles

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

Sort by
Same author

Assessing the Martini Force Field for Modeling Polyolefin Nanoplastics near Lipid Membranes.

The journal of physical chemistry. B·2026
Same author

Use of WeChat-based patient-doctor interaction improves patient experience of <i>Helicobacter pylori</i> treatment: a randomized controlled trial.

Frontiers in digital health·2026
Same author

Pd/NBE Cocatalyzed Modular Synthesis of 3-Alkenyl-2,3'-bisindoles and Applications in Access to Racemosin B.

Organic letters·2026
Same author

Solution-state nanoconfined aggregation and microstructure evolution in blends of conjugated polymers and elastomers.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same author

Depth-Induced Saliency Comparison Network for the Diagnosis of Alzheimer's Disease via Joint Analysis of Stimuli and Eye Movements.

IEEE journal of biomedical and health informatics·2026
Same author

Sex differences in congenital hereditary endothelial dystrophy (CHED) and Slc4a11<sup>-/-</sup> mouse model of CHED.

Biology of sex differences·2026

Related Experiment Video

Updated: Feb 26, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.3K

Predicting Flory-Huggins χ from Simulations.

Wenlin Zhang1, Enrique D Gomez1,2, Scott T Milner1

  • 1Department of Chemical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.

Physical Review Letters
|July 22, 2017
PubMed
Summary
This summary is machine-generated.

We developed a new thermodynamic integration method to accurately determine the Flory-Huggins chi parameter in polymer blends using molecular dynamics simulations. This approach enables precise prediction of polymer blend phase behavior and interface properties.

More Related Videos

A Fluorescence Fluctuation Spectroscopy Assay of Protein-Protein Interactions at Cell-Cell Contacts
08:43

A Fluorescence Fluctuation Spectroscopy Assay of Protein-Protein Interactions at Cell-Cell Contacts

Published on: December 1, 2018

12.1K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K

Related Experiment Videos

Last Updated: Feb 26, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.3K
A Fluorescence Fluctuation Spectroscopy Assay of Protein-Protein Interactions at Cell-Cell Contacts
08:43

A Fluorescence Fluctuation Spectroscopy Assay of Protein-Protein Interactions at Cell-Cell Contacts

Published on: December 1, 2018

12.1K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K

Area of Science:

  • Polymer Science
  • Computational Chemistry
  • Materials Science

Background:

  • The Flory-Huggins chi parameter is crucial for understanding polymer blend thermodynamics and phase behavior.
  • Accurate determination of chi from simulations is essential for predictive modeling.
  • Existing methods may have limitations in sensitivity or applicability to fine-grained interactions.

Purpose of the Study:

  • To introduce a novel thermodynamic integration scheme for extracting the Flory-Huggins chi parameter.
  • To achieve high precision, down to 10^{-3}kT, for chi values from molecular dynamics (MD) simulations.
  • To validate the extracted chi values by predicting and comparing interface properties with MD simulations.

Main Methods:

  • Development of a novel thermodynamic integration scheme.
  • Utilizing molecular dynamics (MD) simulations for coarse-grained polymer blend models.
  • Employing a lattice version of self-consistent field theory (SCFT) for interface predictions.

Main Results:

  • Successfully extracted Flory-Huggins chi parameters with high precision (as low as 10^{-3}kT).
  • Obtained chi values for archetypal coarse-grained models of nonpolar polymer blends.
  • SCFT predictions of planar interface shapes for phase-separated binary blends showed excellent agreement with MD simulations.

Conclusions:

  • The novel thermodynamic integration method accurately determines the Flory-Huggins chi parameter from MD simulations.
  • The method validates predicted chi values and demonstrates its utility in predicting polymer blend phase behavior.
  • This approach, combined with atomistic simulations, offers a pathway to predict chi for new polymers based on their chemical structures.